From bbfd0e2c072aa9d33a3de2a9779fe067c9d479dc Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Fri, 12 Apr 2019 14:43:34 +0200 Subject: [PATCH] Reduce nbnxm CPU kernel arguments The number of output arguments for nbnxm CPU kernel functions ave been reduced to one. Change-Id: I4d69d848b490dced6007400f8f8fae0ff0638f63 --- src/gromacs/nbnxm/kernel_common.h | 14 ++++---- .../kernel_simd_2xmm_kernel.cpp.pre | 12 +++---- .../kernel_simd_4xm_kernel.cpp.pre | 12 +++---- src/gromacs/nbnxm/kerneldispatch.cpp | 42 +++++----------------- .../nbnxm/kernels_reference/kernel_ref_outer.h | 19 +++++----- .../kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJ_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp | 12 +++---- ...kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp | 12 +++---- ...rnel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJ_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp | 12 +++---- .../kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJ_VgrpF.cpp | 12 +++---- src/gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h | 14 ++++++++ src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h | 6 ++-- .../kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJ_F.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecEw_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecEw_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp | 12 +++---- ...kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp | 12 +++---- ...rnel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJ_F.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJFSw_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJPSw_F.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp | 12 +++---- .../kernel_ElecQSTab_VdwLJ_VgrpF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombGeom_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombGeom_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombLB_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombLB_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJCombLB_VgrpF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJEwCombGeom_F.cpp | 12 +++---- .../kernel_ElecRF_VdwLJEwCombGeom_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJFSw_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp | 12 +++---- .../kernel_ElecRF_VdwLJPSw_VgrpF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp | 12 +++---- .../kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp | 12 +++---- src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h | 14 ++++++++ src/gromacs/nbnxm/kernels_simd_4xm/kernels.h | 6 ++-- 189 files changed, 788 insertions(+), 1511 deletions(-) diff --git a/src/gromacs/nbnxm/kernel_common.h b/src/gromacs/nbnxm/kernel_common.h index 010d61649b..7a2b97a7aa 100644 --- a/src/gromacs/nbnxm/kernel_common.h +++ b/src/gromacs/nbnxm/kernel_common.h @@ -52,16 +52,15 @@ struct interaction_const_t; +// TODO: Consider using one nbk_func type now ener and noener are identical + /*! \brief Pair-interaction kernel type that also calculates energies. */ typedef void (nbk_func_ener)(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, - rvec *shift_vec, - real *f, - real *fshift, - real *Vvdw, - real *Vc); + const rvec *shift_vec, + nbnxn_atomdata_output_t *out); /*! \brief Pointer to \p nbk_func_ener. */ @@ -72,9 +71,8 @@ typedef nbk_func_ener *p_nbk_func_ener; typedef void (nbk_func_noener)(const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, - rvec *shift_vec, - real *f, - real *fshift); + const rvec *shift_vec, + nbnxn_atomdata_output_t *out); /*! \brief Pointer to \p nbk_func_noener. */ diff --git a/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_2xmm_kernel.cpp.pre b/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_2xmm_kernel.cpp.pre index 69078659f0..28a9d829c9 100644 --- a/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_2xmm_kernel.cpp.pre +++ b/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_2xmm_kernel.cpp.pre @@ -59,19 +59,15 @@ void {5}(const NbnxnPairlistCpu gmx_unused *nbl, {6}const nbnxn_atomdata_t gmx_unused *nbat, {6}const interaction_const_t gmx_unused *ic, -{6}rvec gmx_unused *shift_vec, -{6}real gmx_unused *f, -{6}real gmx_unused *fshift, -{6}real gmx_unused *Vvdw, -{6}real gmx_unused *Vc) +{6}const rvec gmx_unused *shift_vec, +{6}nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void {5}(const NbnxnPairlistCpu gmx_unused *nbl, {6}const nbnxn_atomdata_t gmx_unused *nbat, {6}const interaction_const_t gmx_unused *ic, -{6}rvec gmx_unused *shift_vec, -{6}real gmx_unused *f, -{6}real gmx_unused *fshift) +{6}const rvec gmx_unused *shift_vec, +{6}nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef {0} #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_4xm_kernel.cpp.pre b/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_4xm_kernel.cpp.pre index d634ad4e58..ac936a16a5 100644 --- a/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_4xm_kernel.cpp.pre +++ b/src/gromacs/nbnxm/kernel_file_generator/kernel_simd_4xm_kernel.cpp.pre @@ -59,19 +59,15 @@ void {5}(const NbnxnPairlistCpu gmx_unused *nbl, {6}const nbnxn_atomdata_t gmx_unused *nbat, {6}const interaction_const_t gmx_unused *ic, -{6}rvec gmx_unused *shift_vec, -{6}real gmx_unused *f, -{6}real gmx_unused *fshift, -{6}real gmx_unused *Vvdw, -{6}real gmx_unused *Vc) +{6}const rvec gmx_unused *shift_vec, +{6}nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void {5}(const NbnxnPairlistCpu gmx_unused *nbl, {6}const nbnxn_atomdata_t gmx_unused *nbat, {6}const interaction_const_t gmx_unused *ic, -{6}rvec gmx_unused *shift_vec, -{6}real gmx_unused *f, -{6}real gmx_unused *fshift) +{6}const rvec gmx_unused *shift_vec, +{6}nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef {0} #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kerneldispatch.cpp b/src/gromacs/nbnxm/kerneldispatch.cpp index 7846dcd707..d9b15c8412 100644 --- a/src/gromacs/nbnxm/kerneldispatch.cpp +++ b/src/gromacs/nbnxm/kerneldispatch.cpp @@ -252,9 +252,6 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, clear_fshift(out->fshift.data()); } - // TODO: Remove this temporary solution when passing out to kernels - real *fshift_p = out->fshift.data(); - // TODO: Change to reference const NbnxnPairlistCpu *pairlist = &pairlists[nb]; @@ -267,16 +264,14 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxn_kernel_noener_ref[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p); + out); break; #ifdef GMX_NBNXN_SIMD_2XNN case Nbnxm::KernelType::Cpu4xN_Simd_2xNN: nbnxm_kernel_noener_simd_2xmm[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p); + out); break; #endif #ifdef GMX_NBNXN_SIMD_4XN @@ -284,8 +279,7 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxm_kernel_noener_simd_4xm[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p); + out); break; #endif default: @@ -304,20 +298,14 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxn_kernel_ener_ref[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p, - out->Vvdw.data(), - out->Vc.data()); + out); break; #ifdef GMX_NBNXN_SIMD_2XNN case Nbnxm::KernelType::Cpu4xN_Simd_2xNN: nbnxm_kernel_ener_simd_2xmm[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p, - out->Vvdw.data(), - out->Vc.data()); + out); break; #endif #ifdef GMX_NBNXN_SIMD_4XN @@ -325,10 +313,7 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxm_kernel_ener_simd_4xm[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p, - out->Vvdw.data(), - out->Vc.data()); + out); break; #endif default: @@ -349,10 +334,7 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxn_kernel_energrp_ref[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p, - out->Vvdw.data(), - out->Vc.data()); + out); break; #ifdef GMX_NBNXN_SIMD_2XNN case Nbnxm::KernelType::Cpu4xN_Simd_2xNN: @@ -360,10 +342,7 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxm_kernel_energrp_simd_2xmm[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p, - out->VSvdw.data(), - out->VSc.data()); + out); break; #endif #ifdef GMX_NBNXN_SIMD_4XN @@ -372,10 +351,7 @@ nbnxn_kernel_cpu(const PairlistSet &pairlistSet, nbnxm_kernel_energrp_simd_4xm[coulkt][vdwkt](pairlist, nbat, &ic, shiftVectors, - out->f.data(), - fshift_p, - out->VSvdw.data(), - out->VSc.data()); + out); break; #endif default: diff --git a/src/gromacs/nbnxm/kernels_reference/kernel_ref_outer.h b/src/gromacs/nbnxm/kernels_reference/kernel_ref_outer.h index a929f96bf0..94518fc50a 100644 --- a/src/gromacs/nbnxm/kernels_reference/kernel_ref_outer.h +++ b/src/gromacs/nbnxm/kernels_reference/kernel_ref_outer.h @@ -96,16 +96,19 @@ NBK_FUNC_NAME(_VgrpF) // NOLINT(misc-definitions-in-headers) (const NbnxnPairlistCpu *nbl, const nbnxn_atomdata_t *nbat, const interaction_const_t *ic, - rvec *shift_vec, - real *f, - real gmx_unused *fshift + const rvec *shift_vec, + nbnxn_atomdata_output_t *out) +{ + /* Unpack pointers for output */ + real *f = out->f.data(); +#ifdef CALC_SHIFTFORCES + real *fshift = out->fshift.data(); +#endif #ifdef CALC_ENERGIES - , - real *Vvdw, - real *Vc + real *Vvdw = out->Vvdw.data(); + real *Vc = out->Vc.data(); #endif -) -{ + const nbnxn_cj_t *l_cj; real rcut2; #ifdef VDW_CUTOFF_CHECK diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp index fd9e9972cf..2c12b9613d 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp index 29ea5963c2..a0d5e95805 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp index 628eaeec75..0992f32c7f 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp index e53f368082..b9541164ee 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp index 73ad3d5d67..86f08d9ea6 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp index baa944f67a..686ae1740e 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp index 3b6b1beb17..46c1cb41f5 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp index 9a05961ff1..c4ea31e455 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp index 0e1f187f92..0431f8cabe 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp @@ -68,19 +68,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp index ac5d9c8a9f..89b648ca12 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp index 9f2e0cb546..0c69f94c5f 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp index 491b7bb6a1..5ac6d6ce4f 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp index 9709f8ec3e..514d4572a5 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp index da33c79e75..e0d70ae7c3 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp index b9156db0b7..bb503f4011 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp index 269ee05b94..7a24172c87 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp index 4a09e730c6..bdc7c9388a 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp index 15ac5808ff..2dc0cda73b 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp index d6dff6ef16..87d3558ec0 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp index 8af4c0652b..d601be84a4 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp index 2d0acc2fac..41be71ad10 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp index 8f7b9992be..76e76cb96e 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp index 18b8ee2b20..18d5accb97 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp index 42feb672c8..f5ca4b17c3 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp index 8ab8b19f73..c39a549480 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp index 22e386d313..d86f904289 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp index 567bd1b18d..7d20da375a 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp index ef0fbff8a5..b607a344d3 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp index 0d9098c518..8597f6a5b7 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp index ae44b66b4d..9cd0fb6960 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp index 752ac99853..34da1266ad 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp index 09a83547d6..154be9e202 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp index e53ec4cda1..0dfc5fd8a0 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp index 33ada3d4b2..999bf168fa 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp index 7001837bb6..377ce92e7d 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp index 8432d3287b..cd32010336 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecEw_VdwLJ_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp index aa03364cdb..dca9524dec 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp index 726797ae80..0e4c780ca8 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp index cb096a16da..cb9637b6b2 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp index 5224475af7..0c8de6f915 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp index 6790788ec9..168c823712 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp index 683bf26460..0036b8d7dd 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp index b465a24b8e..cf4ede9ec1 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp index 10ec39804b..d9ec2003c6 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp index 3be8e6910f..39f729ce54 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp @@ -68,19 +68,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp index ceb6f328ca..fae093689b 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp index ffcb429399..b3579eb145 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp index 34bc49bebf..8919a06b50 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp index e423443dcb..3bb989c42e 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp index 25efe431af..08bef3cc56 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp index 0704bd86bf..6166ff36cf 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp index 90ae868f6f..b4b6d4af71 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp index e87dcc72f9..4497b91beb 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp index 091c6dd390..75b56bdbaa 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp index c8a2d77518..1ff3a3cfb7 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp index 1db769d82e..a5e9f33662 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp index ff397a69e7..eb3e403ec4 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp index df2ec98005..d2fe63aa46 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp index 70f88f37c1..0bab25b83e 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp index 69a713b70b..8f08aeeb5c 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp index 88f3805644..da06a4c0d6 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp index 57dbe74a65..fe549484b1 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp index 67e3f9c863..d21472cc81 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp index 42d1f72dfa..0732716623 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp index a49ab1f8ff..7d9637b9c2 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp index 102d2a02ce..7d676edba0 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp index 34d993d9bf..9c00eb704a 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp index df5fc2c716..c010f66185 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp index 9bd018f003..23aa6ed378 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp index 2ac3d4be86..999cde9ced 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp index bc005dfb0b..3b23d4784a 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp index 5ee8e13c9c..d060c98cef 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp index d28a4ca74d..86d90751d9 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp index b2a22d63b4..99818fc5cd 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp index 9b972dfd6e..b387862bfe 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp index 24f66d03d5..516b2e8afb 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombLB_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp index be185ef970..ded7cc83b6 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombLB_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp index 07a93ee931..5ae8e705bb 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombLB_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp index 3e53bb4f54..9d4383db77 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp index eb0d13defa..b46b3ac84d 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp index bd46f3a1ee..adbac96605 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp index b8faaf6451..ab6ecca7d6 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJFSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp index 18effbff65..3fbc4884f1 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJFSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp index 6e7999e60c..5bd8c696b2 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJFSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp index b110e7cb75..5fc6411b0b 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJPSw_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp index d920f53002..09b6103caf 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJPSw_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp index 961b26c811..5e5ea68601 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJPSw_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp index bdd05edac6..bbbe4ed220 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJ_F_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp index d54132dfa6..64dc8cfc81 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJ_VF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp index a3eefa1ef6..2351f9491c 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_ElecRF_VdwLJ_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJ_VgrpF_2xmm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_2XNN #include "gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h index 748e4a980e..7d03a564c0 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernel_outer.h @@ -36,6 +36,20 @@ { using namespace gmx; + + /* Unpack pointers for output */ + real *f = out->f.data(); + real *fshift = out->fshift.data(); +#ifdef CALC_ENERGIES +#ifdef ENERGY_GROUPS + real *Vvdw = out->VSvdw.data(); + real *Vc = out->VSc.data(); +#else + real *Vvdw = out->Vvdw.data(); + real *Vc = out->Vc.data(); +#endif +#endif + const nbnxn_cj_t *l_cj; int ci, ci_sh; int ish, ish3; diff --git a/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h b/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h index e287e8d143..81aa381bf7 100644 --- a/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h +++ b/src/gromacs/nbnxm/kernels_simd_2xmm/kernels.h @@ -143,7 +143,7 @@ nbk_func_noener nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xmm; * The minor index of the array goes over both the LJ combination rules, * which is only supported by plain cut-off, and the LJ switch/PME functions. */ -static p_nbk_func_noener nbnxm_kernel_noener_simd_2xmm[coulktNR][vdwktNR] = +p_nbk_func_noener nbnxm_kernel_noener_simd_2xmm[coulktNR][vdwktNR] = { { nbnxm_kernel_ElecRF_VdwLJCombGeom_F_2xmm, @@ -187,7 +187,7 @@ static p_nbk_func_noener nbnxm_kernel_noener_simd_2xmm[coulktNR][vdwktNR] = }, }; -static p_nbk_func_ener nbnxm_kernel_ener_simd_2xmm[coulktNR][vdwktNR] = +p_nbk_func_ener nbnxm_kernel_ener_simd_2xmm[coulktNR][vdwktNR] = { { nbnxm_kernel_ElecRF_VdwLJCombGeom_VF_2xmm, @@ -231,7 +231,7 @@ static p_nbk_func_ener nbnxm_kernel_ener_simd_2xmm[coulktNR][vdwktNR] = }, }; -static p_nbk_func_ener nbnxm_kernel_energrp_simd_2xmm[coulktNR][vdwktNR] = +p_nbk_func_ener nbnxm_kernel_energrp_simd_2xmm[coulktNR][vdwktNR] = { { nbnxm_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xmm, diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp index 58ca76f9ce..7c2a6a5232 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp index dfde8917c5..49d7ef9c23 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp index 4e185486c9..791b16808c 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp index 8eeb566893..de50e9a147 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp index 25e5c3fd7a..d685fb389a 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp index fe0da1bbbd..86844e2cb0 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp index fe0673698c..41295eafd8 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_F.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp index 06d09d4b65..838ee07aaf 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp index 6b3d4a0f47..b681ad0f56 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF.cpp @@ -68,19 +68,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp index 52edb50536..804221c267 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp index 519838d812..e3bf4ee259 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp index ab769cd6f1..a3834564ea 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJFSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp index f34817f08a..143052e50c 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp index 334e6729be..885eb5db31 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp index c2263a4754..cc002f4fba 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJPSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp index 973dba7d6f..c68b5f7468 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp index 3dd405eaf4..4c6207f64c 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp index c134e4ee61..3fbc1dc0e7 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJ_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEwTwinCut_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp index 8aca8dc820..8b76dff1df 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp index 5972cb9afb..38cbaa6d12 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp index 3667542de2..acf0a2da3b 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombGeom_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp index 0d3aaac597..10c8cce853 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp index 279e0b6c22..7ff8d6a7f1 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp index 8e446d8cfc..6851a41b9f 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJCombLB_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp index 2f4b65e84e..7456858ce1 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp index 8e94694801..c30eefeb3b 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp index 16943d6f45..93598b1f9d 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp index 2c68e5ff76..16fcfb27de 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp index 88816fb5f2..c28305e3d9 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp index f31877fdff..6c47ff6139 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp index ac41fe331f..ef6681da4f 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp index a348ca16e6..16618de5da 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp index a01023007a..bc940bd8f0 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp index 73c15f425f..e3ef804746 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp index f543530e6e..0d271ec000 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecEw_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp index 8236f9ea56..3ed03df65c 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecEw_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecEw_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp index 0d45eb2350..5fe162e16f 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp index 34a0cac93b..6ab41b9ede 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp index ddf7ba935c..51a3671ae0 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp index df2fdbcfd2..eb1a0dfe93 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp index aa807ce6b0..2f7261c2fa 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp index 59dc5ee7e2..fee9517837 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp index e19272236e..b0cacb3b39 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp index 39987ed868..fac9718044 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp index a56e05ed4a..ee0a23c5fe 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF.cpp @@ -68,19 +68,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp index 08cae714eb..6719541a0b 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp index 796fde1da2..627807ba89 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp index 295cdf98fd..fa31c98673 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp index b7172cd6ba..25b2560937 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp index 494eb89e4d..3429889751 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp index f8a430d9cd..5953b4cbba 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp index d248826784..fb636bb806 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp index 1ce93b791c..a716118b71 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp index 75f2015367..f758f1c9ec 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJ_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp index 87f00f41a2..369bdefac6 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp index b8b92fa9f5..5f000a5ca0 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp index a9016a9f58..d0d81bfc08 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombGeom_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp index 4acdd35203..3c7ee01f69 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp index 95139a6e9d..bb0069b7c2 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp index bc92923a0d..b1a8763dc9 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJCombLB_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp index fdb66599f5..1817c15774 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp index 60e3a91de8..5ba3421bc2 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp index aa389c67d4..7f1f2c3370 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp index 27e399578a..2db415656d 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp index 4319c679ae..9a2c8694c9 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp index 6bd0ce2a61..40f61aafbf 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJFSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp index 823b951246..7f1c0178ee 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp index 25e6ee2498..b53b9a92d6 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp index 05867be649..e7e875982a 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJPSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp index fecb007ed8..c651a628de 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp index 6062fa0e2b..6a3df8e756 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp index 0f9dd6d18c..846566ce99 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTab_VdwLJ_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecQSTab_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecQSTab_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp index 4214a5206a..b8b18d758b 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp index b9982a051f..27bbc7a76a 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp index 2b81b52f49..85d06fe7e1 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombGeom_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp index e53afc610d..683922db9a 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombLB_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp index 3ab3289899..ca04a22f79 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombLB_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp index 887dc6c20b..740daa964e 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJCombLB_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJCombLB_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp index c7f0a45e09..dfbbedd6dd 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_F.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp index 1773741e5e..de0d641f09 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp index 77f95a9671..fe4c3ae1d8 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJEwCombGeom_VgrpF.cpp @@ -67,19 +67,15 @@ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp index b1af85e25f..f8f6fb647d 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJFSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp index 3d32f12e1b..a639ba911a 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJFSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp index 80f1bcc5d8..577788998f 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJFSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJFSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp index c703faf8a1..3a82d95e0c 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJPSw_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp index 6f3ae63586..0e0223a9f1 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJPSw_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp index 489f4ed122..bbfaa18662 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJPSw_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJPSw_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp index 7e03434267..22a0accf01 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_F.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJ_F_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp index b55a7fb167..f55d76a336 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VF.cpp @@ -65,19 +65,15 @@ void nbnxm_kernel_ElecRF_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJ_VF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp index a6890df3ac..18f89e1c46 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecRF_VdwLJ_VgrpF.cpp @@ -66,19 +66,15 @@ void nbnxm_kernel_ElecRF_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift, - real gmx_unused *Vvdw, - real gmx_unused *Vc) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #else /* CALC_ENERGIES */ void nbnxm_kernel_ElecRF_VdwLJ_VgrpF_4xm(const NbnxnPairlistCpu gmx_unused *nbl, const nbnxn_atomdata_t gmx_unused *nbat, const interaction_const_t gmx_unused *ic, - rvec gmx_unused *shift_vec, - real gmx_unused *f, - real gmx_unused *fshift) + const rvec gmx_unused *shift_vec, + nbnxn_atomdata_output_t gmx_unused *out) #endif /* CALC_ENERGIES */ #ifdef GMX_NBNXN_SIMD_4XN #include "gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h" diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h index e52ad7ceed..d4c4fdbc4c 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernel_outer.h @@ -36,6 +36,20 @@ { using namespace gmx; + + /* Unpack pointers for output */ + real *f = out->f.data(); + real *fshift = out->fshift.data(); +#ifdef CALC_ENERGIES +#ifdef ENERGY_GROUPS + real *Vvdw = out->VSvdw.data(); + real *Vc = out->VSc.data(); +#else + real *Vvdw = out->Vvdw.data(); + real *Vc = out->Vc.data(); +#endif +#endif + const nbnxn_cj_t *l_cj; int ci, ci_sh; int ish, ish3; diff --git a/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h b/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h index 3ad2c58784..6a22a40cb7 100644 --- a/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h +++ b/src/gromacs/nbnxm/kernels_simd_4xm/kernels.h @@ -143,7 +143,7 @@ nbk_func_noener nbnxm_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_4xm; * The minor index of the array goes over both the LJ combination rules, * which is only supported by plain cut-off, and the LJ switch/PME functions. */ -static p_nbk_func_noener nbnxm_kernel_noener_simd_4xm[coulktNR][vdwktNR] = +p_nbk_func_noener nbnxm_kernel_noener_simd_4xm[coulktNR][vdwktNR] = { { nbnxm_kernel_ElecRF_VdwLJCombGeom_F_4xm, @@ -187,7 +187,7 @@ static p_nbk_func_noener nbnxm_kernel_noener_simd_4xm[coulktNR][vdwktNR] = }, }; -static p_nbk_func_ener nbnxm_kernel_ener_simd_4xm[coulktNR][vdwktNR] = +p_nbk_func_ener nbnxm_kernel_ener_simd_4xm[coulktNR][vdwktNR] = { { nbnxm_kernel_ElecRF_VdwLJCombGeom_VF_4xm, @@ -231,7 +231,7 @@ static p_nbk_func_ener nbnxm_kernel_ener_simd_4xm[coulktNR][vdwktNR] = }, }; -static p_nbk_func_ener nbnxm_kernel_energrp_simd_4xm[coulktNR][vdwktNR] = +p_nbk_func_ener nbnxm_kernel_energrp_simd_4xm[coulktNR][vdwktNR] = { { nbnxm_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xm, -- 2.11.4.GIT