From b2a7a1567ed812f45f394b619d5400d9ddba9f91 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Mon, 17 Feb 2020 08:51:51 +0100 Subject: [PATCH] Removed unused PME gather functionality This code path has never been used since being introduced in 2747fc481b7110a, so we should simplify. It also avoids compiling extra GPU kernels that were also never used. Updated reference data now that there's half as many cases to cover. Change-Id: Ia6bc7d1161fb76dad5715234ff820759bde0d81c --- src/gromacs/ewald/pme.h | 14 +---- src/gromacs/ewald/pme_gather.clh | 11 +--- src/gromacs/ewald/pme_gather.cu | 28 +++------ src/gromacs/ewald/pme_gpu.cpp | 4 +- src/gromacs/ewald/pme_gpu_internal.cpp | 36 +++-------- src/gromacs/ewald/pme_gpu_internal.h | 5 +- src/gromacs/ewald/pme_gpu_program_impl.cu | 37 ++++------- src/gromacs/ewald/pme_gpu_program_impl.h | 4 -- src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp | 7 --- src/gromacs/ewald/pme_only.cpp | 2 +- src/gromacs/ewald/pme_program.cl | 9 --- src/gromacs/ewald/tests/pmegathertest.cpp | 16 ++--- src/gromacs/ewald/tests/pmetestcommon.cpp | 21 +++---- src/gromacs/ewald/tests/pmetestcommon.h | 7 +-- ...neInput_PmeGatherTest_ReproducesOutputs_10.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_100.xml | 17 ----- ...neInput_PmeGatherTest_ReproducesOutputs_101.xml | 72 ---------------------- ...neInput_PmeGatherTest_ReproducesOutputs_102.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_105.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_106.xml | 17 ----- ...neInput_PmeGatherTest_ReproducesOutputs_107.xml | 72 ---------------------- ...neInput_PmeGatherTest_ReproducesOutputs_108.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_11.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_111.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_112.xml | 17 ----- ...neInput_PmeGatherTest_ReproducesOutputs_113.xml | 72 ---------------------- ...neInput_PmeGatherTest_ReproducesOutputs_114.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_117.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_118.xml | 17 ----- ...neInput_PmeGatherTest_ReproducesOutputs_119.xml | 72 ---------------------- ...aneInput_PmeGatherTest_ReproducesOutputs_12.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_120.xml | 12 ---- ...neInput_PmeGatherTest_ReproducesOutputs_123.xml | 12 ---- 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...neInput_PmeGatherTest_ReproducesOutputs_46.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_47.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_48.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_49.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_5.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_50.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_51.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_52.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_53.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_54.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_55.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_56.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_57.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_58.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_59.xml} | 0 ...SaneInput_PmeGatherTest_ReproducesOutputs_6.xml | 6 +- ...aneInput_PmeGatherTest_ReproducesOutputs_60.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_61.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_62.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_63.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_64.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_65.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_66.xml | 6 +- ...neInput_PmeGatherTest_ReproducesOutputs_67.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_68.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_69.xml | 6 +- ...aneInput_PmeGatherTest_ReproducesOutputs_7.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_70.xml} | 0 ...neInput_PmeGatherTest_ReproducesOutputs_71.xml} | 0 ...aneInput_PmeGatherTest_ReproducesOutputs_72.xml | 12 ---- ...aneInput_PmeGatherTest_ReproducesOutputs_74.xml | 72 ---------------------- ...aneInput_PmeGatherTest_ReproducesOutputs_75.xml | 12 ---- ...aneInput_PmeGatherTest_ReproducesOutputs_76.xml | 17 ----- ...aneInput_PmeGatherTest_ReproducesOutputs_77.xml | 72 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src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_89.xml delete mode 100644 src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_90.xml delete mode 100644 src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_93.xml delete mode 100644 src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_94.xml delete mode 100644 src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_95.xml delete mode 100644 src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_96.xml delete mode 100644 src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h index f1f829e445..7ead72cdcc 100644 --- a/src/gromacs/ewald/pme.h +++ b/src/gromacs/ewald/pme.h @@ -100,14 +100,6 @@ enum class PmeRunMode Mixed, //!< Mixed mode: only spread and gather run on GPU; FFT and solving are done on CPU. }; -//! PME gathering output forces treatment -enum class PmeForceOutputHandling -{ - Set, /**< Gather simply writes into provided force buffer */ - ReduceWithInput, /**< Gather adds its output to the buffer. - On GPU, that means additional H2D copy before the kernel launch. */ -}; - /*! \brief Return the smallest allowed PME grid size for \p pmeOrder */ int minimalPmeGridSize(int pmeOrder); @@ -377,13 +369,9 @@ GPU_FUNC_QUALIFIER void pme_gpu_launch_complex_transforms(gmx_pme_t* GPU_FUNC_AR * * \param[in] pme The PME data structure. * \param[in] wcycle The wallclock counter. - * \param[in] forceTreatment Tells how data should be treated. The gathering kernel either - * stores the output reciprocal forces into the host array, or copies its contents to the GPU first - * and accumulates. The reduction is non-atomic. */ GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme), - gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle), - PmeForceOutputHandling GPU_FUNC_ARGUMENT(forceTreatment)) GPU_FUNC_TERM; + gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle)) GPU_FUNC_TERM; /*! \brief * Attempts to complete PME GPU tasks. diff --git a/src/gromacs/ewald/pme_gather.clh b/src/gromacs/ewald/pme_gather.clh index 8ade47919a..02b42de151 100644 --- a/src/gromacs/ewald/pme_gather.clh +++ b/src/gromacs/ewald/pme_gather.clh @@ -43,8 +43,6 @@ * * - atomsPerBlock which expresses how many atoms are processed by a single work group * - order which is a PME interpolation order - * - overwriteForces must evaluate to either true or false to specify whether the kernel - * overwrites or reduces into the forces buffer * - wrapX and wrapY must evaluate to either true or false to specify whether the grid overlap * in dimension X/Y is to be used * @@ -383,14 +381,7 @@ __kernel void CUSTOMIZED_KERNEL_NAME(pme_gather_kernel)(const struct PmeOpenCLKe if (globalOutputCheck) { const float outputForceComponent = sm_forces[outputIndexLocal]; - if (overwriteForces) - { - gm_forces[outputIndexGlobal] = outputForceComponent; - } - else - { - gm_forces[outputIndexGlobal] += outputForceComponent; - } + gm_forces[outputIndexGlobal] = outputForceComponent; } } } diff --git a/src/gromacs/ewald/pme_gather.cu b/src/gromacs/ewald/pme_gather.cu index 63635aac36..e95e9609e7 100644 --- a/src/gromacs/ewald/pme_gather.cu +++ b/src/gromacs/ewald/pme_gather.cu @@ -213,15 +213,14 @@ __device__ __forceinline__ void reduce_atom_forces(float3* __restrict__ sm_force * The grid is assumed to be wrapped in dimension Z. * * \tparam[in] order The PME order (must be 4 currently). - * \tparam[in] overwriteForces True: the forces are written to the output buffer; - * False: the forces are added non-atomically to the output buffer (e.g. to the bonded forces). * \tparam[in] wrapX Tells if the grid is wrapped in the X dimension. * \tparam[in] wrapY Tells if the grid is wrapped in the Y dimension. * \tparam[in] readGlobal Tells if we should read spline values from global memory - * \tparam[in] useOrderThreads Tells if we should use order threads per atom (order*order used if false) + * \tparam[in] useOrderThreads Tells if we should use order threads per atom + * (order*order used if false) * \param[in] kernelParams All the PME GPU data. */ -template +template __launch_bounds__(c_gatherMaxThreadsPerBlock, c_gatherMinBlocksPerMP) __global__ void pme_gather_kernel(const PmeGpuCudaKernelParams kernelParams) { @@ -462,25 +461,14 @@ __launch_bounds__(c_gatherMaxThreadsPerBlock, c_gatherMinBlocksPerMP) __global__ if (globalOutputCheck) { const float outputForceComponent = ((float*)sm_forces)[outputIndexLocal]; - if (overwriteForces) - { - gm_forces[outputIndexGlobal] = outputForceComponent; - } - else - { - gm_forces[outputIndexGlobal] += outputForceComponent; - } + gm_forces[outputIndexGlobal] = outputForceComponent; } } } } //! Kernel instantiations -template __global__ void pme_gather_kernel<4, true, true, true, true, true>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, true, true, true, true, false>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, false, true, true, true, true>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, false, true, true, true, false>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, true, true, true, false, true>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, true, true, true, false, false>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, false, true, true, false, true>(const PmeGpuCudaKernelParams); -template __global__ void pme_gather_kernel<4, false, true, true, false, false>(const PmeGpuCudaKernelParams); +template __global__ void pme_gather_kernel<4, true, true, true, true>(const PmeGpuCudaKernelParams); +template __global__ void pme_gather_kernel<4, true, true, true, false>(const PmeGpuCudaKernelParams); +template __global__ void pme_gather_kernel<4, true, true, false, true>(const PmeGpuCudaKernelParams); +template __global__ void pme_gather_kernel<4, true, true, false, false>(const PmeGpuCudaKernelParams); diff --git a/src/gromacs/ewald/pme_gpu.cpp b/src/gromacs/ewald/pme_gpu.cpp index 44fafc205c..b125a414bb 100644 --- a/src/gromacs/ewald/pme_gpu.cpp +++ b/src/gromacs/ewald/pme_gpu.cpp @@ -274,7 +274,7 @@ void pme_gpu_launch_complex_transforms(gmx_pme_t* pme, gmx_wallcycle* wcycle) GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR; } -void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycle, PmeForceOutputHandling forceTreatment) +void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycle) { GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled."); @@ -287,7 +287,7 @@ void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycl wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME); const unsigned int gridIndex = 0; real* fftgrid = pme->fftgrid[gridIndex]; - pme_gpu_gather(pme->gpu, forceTreatment, reinterpret_cast(fftgrid)); + pme_gpu_gather(pme->gpu, reinterpret_cast(fftgrid)); wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME); wallcycle_stop(wcycle, ewcLAUNCH_GPU); } diff --git a/src/gromacs/ewald/pme_gpu_internal.cpp b/src/gromacs/ewald/pme_gpu_internal.cpp index 1aa2052907..78bf617dbe 100644 --- a/src/gromacs/ewald/pme_gpu_internal.cpp +++ b/src/gromacs/ewald/pme_gpu_internal.cpp @@ -1385,14 +1385,10 @@ void pme_gpu_solve(const PmeGpu* pmeGpu, t_complex* h_grid, GridOrdering gridOrd * \param[in] pmeGpu The PME GPU structure. * \param[in] useOrderThreadsPerAtom bool controlling if we should use order or order*order threads per atom * \param[in] readSplinesFromGlobal bool controlling if we should write spline data to global memory - * \param[in] forceTreatment Controls if the forces from the gather should increment or replace the input forces. * * \return Pointer to CUDA kernel */ -inline auto selectGatherKernelPtr(const PmeGpu* pmeGpu, - bool useOrderThreadsPerAtom, - bool readSplinesFromGlobal, - PmeForceOutputHandling forceTreatment) +inline auto selectGatherKernelPtr(const PmeGpu* pmeGpu, bool useOrderThreadsPerAtom, bool readSplinesFromGlobal) { PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr; @@ -1401,44 +1397,30 @@ inline auto selectGatherKernelPtr(const PmeGpu* pmeGpu, { if (useOrderThreadsPerAtom) { - kernelPtr = (forceTreatment == PmeForceOutputHandling::Set) - ? pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4 - : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelReadSplinesThPerAtom4; + kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4; } else { - kernelPtr = (forceTreatment == PmeForceOutputHandling::Set) - ? pmeGpu->programHandle_->impl_->gatherKernelReadSplines - : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelReadSplines; + kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplines; } } else { if (useOrderThreadsPerAtom) { - kernelPtr = (forceTreatment == PmeForceOutputHandling::Set) - ? pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4 - : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelThPerAtom4; + kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4; } else { - kernelPtr = (forceTreatment == PmeForceOutputHandling::Set) - ? pmeGpu->programHandle_->impl_->gatherKernel - : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernel; + kernelPtr = pmeGpu->programHandle_->impl_->gatherKernel; } } return kernelPtr; } -void pme_gpu_gather(PmeGpu* pmeGpu, PmeForceOutputHandling forceTreatment, const float* h_grid) +void pme_gpu_gather(PmeGpu* pmeGpu, const float* h_grid) { - /* Copying the input CPU forces for reduction */ - if (forceTreatment != PmeForceOutputHandling::Set) - { - pme_gpu_copy_input_forces(pmeGpu); - } - const auto& settings = pmeGpu->settings; if (!settings.performGPUFFT || settings.copyAllOutputs) { @@ -1481,9 +1463,9 @@ void pme_gpu_gather(PmeGpu* pmeGpu, PmeForceOutputHandling forceTreatment, const // TODO test different cache configs - int timingId = gtPME_GATHER; - PmeGpuProgramImpl::PmeKernelHandle kernelPtr = selectGatherKernelPtr( - pmeGpu, useOrderThreadsPerAtom, readGlobal || (!recalculateSplines), forceTreatment); + int timingId = gtPME_GATHER; + PmeGpuProgramImpl::PmeKernelHandle kernelPtr = + selectGatherKernelPtr(pmeGpu, useOrderThreadsPerAtom, readGlobal || (!recalculateSplines)); // TODO design kernel selection getters and make PmeGpu a friend of PmeGpuProgramImpl pme_gpu_start_timing(pmeGpu, timingId); diff --git a/src/gromacs/ewald/pme_gpu_internal.h b/src/gromacs/ewald/pme_gpu_internal.h index 2816a22add..fe55b07c4c 100644 --- a/src/gromacs/ewald/pme_gpu_internal.h +++ b/src/gromacs/ewald/pme_gpu_internal.h @@ -382,12 +382,9 @@ GPU_FUNC_QUALIFIER void pme_gpu_solve(const PmeGpu* GPU_FUNC_ARGUMENT(pmeGpu), * A GPU force gathering function. * * \param[in] pmeGpu The PME GPU structure. - * \param[in] forceTreatment Tells how data in h_forces should be treated. - * TODO: determine efficiency/balance of host/device-side * reductions. \param[in] h_grid The host-side grid buffer (used only in testing mode) */ -GPU_FUNC_QUALIFIER void pme_gpu_gather(PmeGpu* GPU_FUNC_ARGUMENT(pmeGpu), - PmeForceOutputHandling GPU_FUNC_ARGUMENT(forceTreatment), +GPU_FUNC_QUALIFIER void pme_gpu_gather(PmeGpu* GPU_FUNC_ARGUMENT(pmeGpu), const float* GPU_FUNC_ARGUMENT(h_grid)) GPU_FUNC_TERM; /*! \brief Sets the device pointer to coordinate data diff --git a/src/gromacs/ewald/pme_gpu_program_impl.cu b/src/gromacs/ewald/pme_gpu_program_impl.cu index 019bc3f2aa..14b165c783 100644 --- a/src/gromacs/ewald/pme_gpu_program_impl.cu +++ b/src/gromacs/ewald/pme_gpu_program_impl.cu @@ -88,19 +88,15 @@ extern template void pme_solve_kernel(const PmeGpuCudaK extern template void pme_solve_kernel(const PmeGpuCudaKernelParams); extern template void pme_solve_kernel(const PmeGpuCudaKernelParams); -template +template void pme_gather_kernel(const PmeGpuCudaKernelParams kernelParams); // Add extern declarations to inform that there will be a definition // provided in another translation unit. -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); -extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); +extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); +extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); +extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); +extern template void pme_gather_kernel(const PmeGpuCudaKernelParams); PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceInformation* /* deviceInfo */) { @@ -129,21 +125,14 @@ PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceInformation* /* deviceInfo */) spreadKernel = pme_spline_and_spread_kernel; spreadKernelThPerAtom4 = pme_spline_and_spread_kernel; - gatherKernel = pme_gather_kernel; - gatherKernelThPerAtom4 = pme_gather_kernel; - gatherKernelReadSplines = pme_gather_kernel; - gatherKernelReadSplinesThPerAtom4 = pme_gather_kernel; - gatherReduceWithInputKernel = pme_gather_kernel; - gatherReduceWithInputKernelThPerAtom4 = - pme_gather_kernel; - gatherReduceWithInputKernelReadSplines = - pme_gather_kernel; - gatherReduceWithInputKernelReadSplinesThPerAtom4 = - pme_gather_kernel; - solveXYZKernel = pme_solve_kernel; - solveXYZEnergyKernel = pme_solve_kernel; - solveYZXKernel = pme_solve_kernel; - solveYZXEnergyKernel = pme_solve_kernel; + gatherKernel = pme_gather_kernel; + gatherKernelThPerAtom4 = pme_gather_kernel; + gatherKernelReadSplines = pme_gather_kernel; + gatherKernelReadSplinesThPerAtom4 = pme_gather_kernel; + solveXYZKernel = pme_solve_kernel; + solveXYZEnergyKernel = pme_solve_kernel; + solveYZXKernel = pme_solve_kernel; + solveYZXEnergyKernel = pme_solve_kernel; } PmeGpuProgramImpl::~PmeGpuProgramImpl() {} diff --git a/src/gromacs/ewald/pme_gpu_program_impl.h b/src/gromacs/ewald/pme_gpu_program_impl.h index f42179598e..2c79f20a71 100644 --- a/src/gromacs/ewald/pme_gpu_program_impl.h +++ b/src/gromacs/ewald/pme_gpu_program_impl.h @@ -126,12 +126,8 @@ struct PmeGpuProgramImpl */ size_t gatherWorkGroupSize; - PmeKernelHandle gatherReduceWithInputKernel; - PmeKernelHandle gatherReduceWithInputKernelThPerAtom4; PmeKernelHandle gatherKernel; PmeKernelHandle gatherKernelThPerAtom4; - PmeKernelHandle gatherReduceWithInputKernelReadSplines; - PmeKernelHandle gatherReduceWithInputKernelReadSplinesThPerAtom4; PmeKernelHandle gatherKernelReadSplines; PmeKernelHandle gatherKernelReadSplinesThPerAtom4; //@} diff --git a/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp b/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp index ae319b2c28..ec220c7c2a 100644 --- a/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp +++ b/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp @@ -92,7 +92,6 @@ PmeGpuProgramImpl::~PmeGpuProgramImpl() stat |= clReleaseKernel(splineKernel); stat |= clReleaseKernel(spreadKernel); stat |= clReleaseKernel(gatherKernel); - stat |= clReleaseKernel(gatherReduceWithInputKernel); stat |= clReleaseKernel(solveXYZKernel); stat |= clReleaseKernel(solveXYZEnergyKernel); stat |= clReleaseKernel(solveYZXKernel); @@ -229,12 +228,6 @@ void PmeGpuProgramImpl::compileKernels(const DeviceInformation* deviceInfo) gatherKernelReadSplines = kernel; checkRequiredWarpSize(gatherKernel, kernelNamesBuffer.data(), deviceInfo); } - else if (!strcmp(kernelNamesBuffer.data(), "pmeGatherReduceWithInputKernel")) - { - gatherReduceWithInputKernel = kernel; - gatherReduceWithInputKernelReadSplines = kernel; - checkRequiredWarpSize(gatherReduceWithInputKernel, kernelNamesBuffer.data(), deviceInfo); - } else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXKernel")) { solveYZXKernel = kernel; diff --git a/src/gromacs/ewald/pme_only.cpp b/src/gromacs/ewald/pme_only.cpp index fdcc50a5a1..0425cf4ef2 100644 --- a/src/gromacs/ewald/pme_only.cpp +++ b/src/gromacs/ewald/pme_only.cpp @@ -712,7 +712,7 @@ int gmx_pmeonly(struct gmx_pme_t* pme, pme_gpu_launch_spread(pme, xReadyOnDevice, wcycle); pme_gpu_launch_complex_transforms(pme, wcycle); - pme_gpu_launch_gather(pme, wcycle, PmeForceOutputHandling::Set); + pme_gpu_launch_gather(pme, wcycle); output = pme_gpu_wait_finish_task(pme, pmeFlags, wcycle); pme_gpu_reinit_computation(pme, wcycle); } diff --git a/src/gromacs/ewald/pme_program.cl b/src/gromacs/ewald/pme_program.cl index 091658d489..6b6aab6d2d 100644 --- a/src/gromacs/ewald/pme_program.cl +++ b/src/gromacs/ewald/pme_program.cl @@ -95,17 +95,8 @@ #define atomsPerBlock (c_gatherWorkGroupSize / threadsPerAtom) // gather -#define overwriteForces 1 #define CUSTOMIZED_KERNEL_NAME(x) pmeGatherKernel #include "pme_gather.clh" -#undef overwriteForces -#undef CUSTOMIZED_KERNEL_NAME - -// gather with reduction -#define overwriteForces 0 -#define CUSTOMIZED_KERNEL_NAME(x) pmeGatherReduceWithInputKernel -#include "pme_gather.clh" -#undef overwriteForces #undef CUSTOMIZED_KERNEL_NAME diff --git a/src/gromacs/ewald/tests/pmegathertest.cpp b/src/gromacs/ewald/tests/pmegathertest.cpp index 82003b203a..08d2716e20 100644 --- a/src/gromacs/ewald/tests/pmegathertest.cpp +++ b/src/gromacs/ewald/tests/pmegathertest.cpp @@ -214,7 +214,7 @@ typedef std::map InputDataByAtomCount; * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable. */ -typedef std::tuple GatherInputParameters; +typedef std::tuple GatherInputParameters; //! Test fixture class PmeGatherTest : public ::testing::TestWithParam @@ -263,8 +263,7 @@ public: IVec gridSize; size_t atomCount; SparseRealGridValuesInput nonZeroGridValues; - PmeForceOutputHandling inputForceTreatment; - std::tie(box, pmeOrder, gridSize, nonZeroGridValues, inputForceTreatment, atomCount) = GetParam(); + std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam(); auto inputAtomData = s_inputAtomDataSets_[atomCount]; auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder]; @@ -294,12 +293,9 @@ public: /* Describing the test uniquely */ SCOPED_TRACE( formatString("Testing force gathering with %s %sfor PME grid size %d %d %d" - ", order %d, %zu atoms, %s", + ", order %d, %zu atoms", codePathToString(codePath), context->getDescription().c_str(), - gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount, - (inputForceTreatment == PmeForceOutputHandling::ReduceWithInput) - ? "with reduction" - : "without reduction")); + gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount)); PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(), context->getPmeGpuProgram(), box); @@ -326,7 +322,7 @@ public: auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount); /* Running the force gathering itself */ - pmePerformGather(pmeSafe.get(), codePath, inputForceTreatment, forces); + pmePerformGather(pmeSafe.get(), codePath, forces); pmeFinalizeTest(pmeSafe.get(), codePath); /* Check the output forces correctness */ @@ -354,8 +350,6 @@ INSTANTIATE_TEST_CASE_P(SaneInput, ::testing::ValuesIn(pmeOrders), ::testing::ValuesIn(c_sampleGridSizes), ::testing::ValuesIn(c_sampleGrids), - ::testing::Values(PmeForceOutputHandling::Set, - PmeForceOutputHandling::ReduceWithInput), ::testing::ValuesIn(atomCounts))); } // namespace diff --git a/src/gromacs/ewald/tests/pmetestcommon.cpp b/src/gromacs/ewald/tests/pmetestcommon.cpp index 891e7bb048..3d61db3f24 100644 --- a/src/gromacs/ewald/tests/pmetestcommon.cpp +++ b/src/gromacs/ewald/tests/pmetestcommon.cpp @@ -397,17 +397,16 @@ void pmePerformSolve(const gmx_pme_t* pme, } //! PME force gathering -void pmePerformGather(gmx_pme_t* pme, CodePath mode, PmeForceOutputHandling inputTreatment, ForcesVector& forces) +void pmePerformGather(gmx_pme_t* pme, CodePath mode, ForcesVector& forces) { PmeAtomComm* atc = &(pme->atc[0]); const index atomCount = atc->numAtoms(); GMX_RELEASE_ASSERT(forces.ssize() == atomCount, "Invalid force buffer size"); - const bool forceReductionWithInput = (inputTreatment == PmeForceOutputHandling::ReduceWithInput); - const real scale = 1.0; - const size_t threadIndex = 0; - const size_t gridIndex = 0; - real* pmegrid = pme->pmegrid[gridIndex].grid.grid; - real* fftgrid = pme->fftgrid[gridIndex]; + const real scale = 1.0; + const size_t threadIndex = 0; + const size_t gridIndex = 0; + real* pmegrid = pme->pmegrid[gridIndex].grid.grid; + real* fftgrid = pme->fftgrid[gridIndex]; switch (mode) { @@ -420,7 +419,7 @@ void pmePerformGather(gmx_pme_t* pme, CodePath mode, PmeForceOutputHandling inpu } copy_fftgrid_to_pmegrid(pme, fftgrid, pmegrid, gridIndex, pme->nthread, threadIndex); unwrap_periodic_pmegrid(pme, pmegrid); - gather_f_bsplines(pme, pmegrid, !forceReductionWithInput, atc, &atc->spline[threadIndex], scale); + gather_f_bsplines(pme, pmegrid, true, atc, &atc->spline[threadIndex], scale); break; case CodePath::GPU: @@ -429,11 +428,7 @@ void pmePerformGather(gmx_pme_t* pme, CodePath mode, PmeForceOutputHandling inpu PmeOutput output = pme_gpu_getOutput(*pme, GMX_PME_CALC_F); GMX_ASSERT(forces.size() == output.forces_.size(), "Size of force buffers did not match"); - if (forceReductionWithInput) - { - std::copy(std::begin(forces), std::end(forces), std::begin(output.forces_)); - } - pme_gpu_gather(pme->gpu, inputTreatment, reinterpret_cast(fftgrid)); + pme_gpu_gather(pme->gpu, reinterpret_cast(fftgrid)); std::copy(std::begin(output.forces_), std::end(output.forces_), std::begin(forces)); } break; diff --git a/src/gromacs/ewald/tests/pmetestcommon.h b/src/gromacs/ewald/tests/pmetestcommon.h index d6377bd455..ed919e80f8 100644 --- a/src/gromacs/ewald/tests/pmetestcommon.h +++ b/src/gromacs/ewald/tests/pmetestcommon.h @@ -152,10 +152,9 @@ void pmePerformSolve(const gmx_pme_t* pme, GridOrdering gridOrdering, bool computeEnergyAndVirial); //! PME force gathering -void pmePerformGather(gmx_pme_t* pme, - CodePath mode, - PmeForceOutputHandling inputTreatment, - ForcesVector& forces); //NOLINT(google-runtime-references) +void pmePerformGather(gmx_pme_t* pme, + CodePath mode, + ForcesVector& forces); //NOLINT(google-runtime-references) //! PME test finalization before fetching the outputs void pmeFinalizeTest(const gmx_pme_t* pme, CodePath mode); diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_19.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_19.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml deleted file mode 100644 index 265805bad2..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - 2 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 2.6940571045158022 - 2.1019189996213141 - -0.21251856629141863 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_101.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_101.xml deleted file mode 100644 index 32fa955afd..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_101.xml +++ /dev/null @@ -1,72 +0,0 @@ - - - - - 13 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 0.6600000262260437 - 0.67000001668930054 - 0.37999999523162842 - - - 0.44999998807907104 - 0.039999999105930328 - 0.93999999761581421 - - - 0.54000002145767212 - 0.75999999046325684 - 0.57999998331069946 - - - -0.19104463336113997 - -16.083563532509753 - 2.8065205292802267 - - - -2.6398356036393578 - -0.91018032292522766 - 0.93368498675769429 - - - 0.31999999284744263 - 0.34999999403953552 - 0.61000001430511475 - - - 0.27000001072883606 - 0.98000001907348633 - 0.82999998331069946 - - - 0.10999999940395355 - 0.30000001192092896 - 0.41999998688697815 - - - 0.94999998807907104 - 0.68999999761581421 - 0.57999998331069946 - - - 0.28999999165534973 - 0.10000000149011612 - 0.68000000715255737 - - - 0.93999999761581421 - 0.62000000476837158 - 0.50999999046325684 - - - 0.4699999988079071 - 0.039999999105930328 - 0.4699999988079071 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_102.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_102.xml deleted file mode 100644 index 3a17debac9..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_102.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -8.0544456082501288 - -11.923968234039531 - 1.9257328983388657 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_105.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_105.xml deleted file mode 100644 index 862e11ae0f..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_105.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -8.0344456086971636 - -11.05396822927116 - 2.8757328864179366 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_106.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_106.xml deleted file mode 100644 index 1c21fd043c..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_106.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - 2 - - -0.5790307401596867 - -0.76503100893149911 - -1.6946765181504433 - - - -7.0506240066456707 - -0.60791388949633673 - 2.6000763356101619 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_107.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_107.xml deleted file mode 100644 index 9a18786f43..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_107.xml +++ /dev/null @@ -1,72 +0,0 @@ - - - - - 13 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 0.6600000262260437 - 0.67000001668930054 - 0.37999999523162842 - - - 0.44999998807907104 - 0.039999999105930328 - 0.93999999761581421 - - - 0.54000002145767212 - 0.75999999046325684 - 0.57999998331069946 - - - 0.76991157055006731 - -1.1419790143850626 - 0.9737816078817898 - - - 0.70999997854232788 - 0.059999998658895493 - 0.34999999403953552 - - - 0.31999999284744263 - 0.34999999403953552 - 0.61000001430511475 - - - -1.0903736789938123 - -0.46526745505483991 - 0.7418432158142475 - - - 0.10999999940395355 - 0.30000001192092896 - 0.41999998688697815 - - - 0.94999998807907104 - 0.68999999761581421 - 0.57999998331069946 - - - 0.28999999165534973 - 0.10000000149011612 - 0.68000000715255737 - - - 0.93999999761581421 - 0.62000000476837158 - 0.50999999046325684 - - - 0.4699999988079071 - 0.039999999105930328 - 0.4699999988079071 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_108.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_108.xml deleted file mode 100644 index b8d7398cf8..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_108.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -9.4063956103865909 - 1.0613765111849376 - 1.4765278904032615 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_11.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_11.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_111.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_111.xml deleted file mode 100644 index 5bf291e8b7..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_111.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -9.3863956108336257 - 1.9313765159533092 - 2.4265278784823323 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_112.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_112.xml deleted file mode 100644 index 9187b09efd..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_112.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - 2 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 2.3126714023364725 - 2.4598987453543177 - -0.2101676744553076 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_113.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_113.xml deleted file mode 100644 index f2088aa617..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_113.xml +++ /dev/null @@ -1,72 +0,0 @@ - - - - - 13 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 0.6600000262260437 - 0.67000001668930054 - 0.37999999523162842 - - - 0.44999998807907104 - 0.039999999105930328 - 0.93999999761581421 - - - 0.54000002145767212 - 0.75999999046325684 - 0.57999998331069946 - - - 0.00040123226483002039 - -20.181954416233236 - 3.6171516750193922 - - - -2.0117414319802918 - -1.1527254033212586 - 0.90819396166777211 - - - 0.31999999284744263 - 0.34999999403953552 - 0.61000001430511475 - - - 0.27000001072883606 - 0.98000001907348633 - 0.82999998331069946 - - - 0.10999999940395355 - 0.30000001192092896 - 0.41999998688697815 - - - 0.94999998807907104 - 0.68999999761581421 - 0.57999998331069946 - - - 0.28999999165534973 - 0.10000000149011612 - 0.68000000715255737 - - - 0.93999999761581421 - 0.62000000476837158 - 0.50999999046325684 - - - 0.4699999988079071 - 0.039999999105930328 - 0.4699999988079071 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_114.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_114.xml deleted file mode 100644 index b5d4abc796..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_114.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -6.5442370567032295 - -14.904960292549413 - 2.4825316419739121 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_117.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_117.xml deleted file mode 100644 index 5520d5de01..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_117.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -6.5242370571502644 - -14.034960287781042 - 3.4325316300529831 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_118.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_118.xml deleted file mode 100644 index 09181d234c..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_118.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - 2 - - -0.46671247646356445 - -1.1737887623564669 - -0.99891075997380185 - - - -5.6048820004822248 - -0.92739236604274589 - 2.280862525209975 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_119.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_119.xml deleted file mode 100644 index 650d147d05..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_119.xml +++ /dev/null @@ -1,72 +0,0 @@ - - - - - 13 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 0.6600000262260437 - 0.67000001668930054 - 0.37999999523162842 - - - 0.44999998807907104 - 0.039999999105930328 - 0.93999999761581421 - - - 0.54000002145767212 - 0.75999999046325684 - 0.57999998331069946 - - - 0.78117814794268581 - -1.5049737685773747 - 1.0325180681025208 - - - 0.70999997854232788 - 0.059999998658895493 - 0.34999999403953552 - - - 0.31999999284744263 - 0.34999999403953552 - 0.61000001430511475 - - - -0.83530361217081572 - -0.82658432358692147 - 0.88119043855109114 - - - 0.10999999940395355 - 0.30000001192092896 - 0.41999998688697815 - - - 0.94999998807907104 - 0.68999999761581421 - 0.57999998331069946 - - - 0.28999999165534973 - 0.10000000149011612 - 0.68000000715255737 - - - 0.93999999761581421 - 0.62000000476837158 - 0.50999999046325684 - - - 0.4699999988079071 - 0.039999999105930328 - 0.4699999988079071 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml index 8df22aa42b..32b9f451ef 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml @@ -4,9 +4,9 @@ 1 - 0.55642797645760989 - 0.3723331315116295 - 1.6306575619901507 + -10.129964503493252 + 1.0239161111946309 + -8.1365401298928379 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_120.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_120.xml deleted file mode 100644 index d1ecbf983f..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_120.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - 3.4320122274828666 - -0.81224418229071649 - -0.764761636476889 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_123.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_123.xml deleted file mode 100644 index 672c139db4..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_123.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - 3.4520122270358318 - 0.057755822477655094 - 0.18523835160218205 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_124.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_124.xml deleted file mode 100644 index 8d70dc0fb0..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_124.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - 2 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 13.530589426872261 - 3.0702361027028799 - -2.3726346243393897 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_125.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_125.xml deleted file mode 100644 index c94d064ba1..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_125.xml +++ /dev/null @@ -1,72 +0,0 @@ - - - - - 13 - - -3.8930491669016307 - 0.24795365401865344 - 2.1133583100941919 - - - 0.6600000262260437 - 0.67000001668930054 - 0.37999999523162842 - - - 0.44999998807907104 - 0.039999999105930328 - 0.93999999761581421 - - - 0.54000002145767212 - 0.75999999046325684 - 0.57999998331069946 - - - 4.9605407602516483 - -0.1546997015120769 - -2.8893285207162012 - - - 0.55024317860183736 - -0.67800016469430135 - -0.19897394523017364 - - - 0.31999999284744263 - 0.34999999403953552 - 0.61000001430511475 - - - 2.4824223320927534 - -15.24014571874913 - 3.6558755397464959 - - - 0.10999999940395355 - 0.30000001192092896 - 0.41999998688697815 - 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- - - - 1 - - -16.480695458919051 - -14.702010662344705 - 7.0118364538447935 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_13.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_13.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_130.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_130.xml deleted file mode 100644 index 340efaf8c2..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_130.xml +++ /dev/null @@ -1,17 +0,0 @@ - - - - - 2 - - -0.54750283616235718 - 0.16396389025001024 - 0.21701335958251566 - - - -6.9062985881289594 - -4.287009225790003 - 0.6098763170970346 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_131.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_131.xml deleted file mode 100644 index 1970d05b1f..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_131.xml +++ /dev/null @@ -1,72 +0,0 @@ - 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-0.37339673869951695 + -0.37339673869951689 0 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml index 79179ca9fc..0156967534 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml @@ -4,9 +4,9 @@ 1 - -10.109964503940287 - 1.8939161159630022 - -7.1865401418137669 + -14.438108526163012 + -18.778011899791231 + -7.4710258563699679 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml index 8c011cef78..f9540fbb93 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml @@ -4,9 +4,9 @@ 1 - 0.70483443211617736 - 1.1678665099776753 - 3.0253823397028992 + -19.945252342067167 + -5.8550434537770943 + -10.097354831085514 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml index f812d5cf0a..ab73bb477e 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml @@ -4,9 +4,9 @@ 1 - -7.0476399072188638 - -14.378902132683789 - -14.272277552262375 + 2.4399461929761004 + -1.2243385943090714 + 0.41543174060820942 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_61.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_61.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml similarity index 97% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml index fe0b3dc6c2..79bbf3b0e2 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml @@ -6,7 +6,7 @@ -2.7819333917763145 -0.93764334824057782 - -0.29338315183533475 + -0.2933831518353347 0 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml index 2201ef1825..ae13cfb5b2 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml @@ -4,9 +4,9 @@ 1 - -7.0276399076658986 - -13.508902127915418 - -13.322277564183304 + -11.730963177507448 + -23.472514874739037 + -5.870091744290689 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml index 4c5cf09410..571aef36b8 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml @@ -4,9 +4,9 @@ 1 - -8.2305961590882664 - 1.2798951389932887 - -6.3929958163443734 + 0.78266792292938536 + 0.24701126089639641 + 0.075197087339731225 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_73.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_73.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml index 81e684c2ab..831e529092 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml @@ -24,14 +24,14 @@ 0 - -0.72589890716513583 - -24.710884942780222 - -4.3321274070179072 + -11.475149109556806 + -9.7544516427343577 + 3.0247422457903341 - 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-5.7262074246153265 - -17.973627665854735 - -11.213932362491866 + 0.63591768738012566 + 0.3087640761204955 + 0.03426844856107035 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_85.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_85.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml index bc15223062..ef02889786 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml @@ -24,9 +24,14 @@ 0 - -0.0427191059470119 - -2.1886447291551718 - -0.055051912628842979 + -9.3235586515149063 + -12.193064553417946 + 3.2071979869138385 + + + -9.6353711036371195 + -9.2749112007415846 + 3.0222260742447977 0 @@ -39,11 +44,6 @@ 0 - -0.96714067003719539 - -2.1785280661346289 - -3.4286039106503119 - - 0 0 0 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml index 7441c77887..759360dfb5 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml @@ -4,9 +4,9 @@ 1 - -5.7062074250623613 - -17.103627661086364 - -10.263932374412795 + -18.520591460490941 + -6.0692526720334774 + 5.0076479125818185 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_91.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_91.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_92.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_92.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml index fb5bbfcd5a..b0c8d11357 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml @@ -4,9 +4,9 @@ 1 - 3.0030106990475081 - -0.97947087544725719 - 0.52873130622863018 + -11.577102289706572 + 0.84910120894795016 + 1.8482439089193423 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_97.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_97.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_8.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml similarity index 100% copy from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_8.xml copy to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_98.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_98.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml index 353f2d7b83..3a17debac9 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml @@ -4,9 +4,9 @@ 1 - 3.0230106986004732 - -0.10947087067888561 - 1.4787312943077011 + -8.0544456082501288 + -11.923968234039531 + 1.9257328983388657 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_103.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_103.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_104.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_53.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_104.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_53.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml index 5e7af781e2..e8bfc65fd7 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml @@ -4,9 +4,9 @@ 1 - -14.438108526163015 - -18.778011899791231 - -7.4710258563699679 + -9.4063956103865909 + 1.0613765111849378 + 1.4765278904032617 diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_109.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_109.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_110.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml similarity index 100% rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_110.xml rename to src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml index b86c84ae2d..b5d4abc796 100644 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml +++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml @@ -4,9 +4,9 @@ 1 - 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- - - - 2 - - -3.9322519341024171 - -2.444521242265834 - 0.99185680081126859 - - - 0.58233730078843393 - -0.038604313173001614 - -0.32184027306396246 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_95.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_95.xml deleted file mode 100644 index 59d83c366d..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_95.xml +++ /dev/null @@ -1,72 +0,0 @@ - - - - - 13 - - 0.019999999552965164 - 0.87000000476837158 - 0.94999998807907104 - - - 0.6600000262260437 - 0.67000001668930054 - 0.37999999523162842 - - - 0.44999998807907104 - 0.039999999105930328 - 0.93999999761581421 - - - 0.54000002145767212 - 0.75999999046325684 - 0.57999998331069946 - - - 0.82999998331069946 - 0.31000000238418579 - 0.73000001907348633 - - - 0.70999997854232788 - 0.059999998658895493 - 0.34999999403953552 - - - 0.31999999284744263 - 0.34999999403953552 - 0.61000001430511475 - - - -3.0567495049174069 - -8.9508372612310367 - 0.37574076593867844 - - - 0.10999999940395355 - 0.30000001192092896 - 0.41999998688697815 - - - 0.94999998807907104 - 0.68999999761581421 - 0.57999998331069946 - - - 0.28999999165534973 - 0.10000000149011612 - 0.68000000715255737 - - - 0.93999999761581421 - 0.62000000476837158 - 0.50999999046325684 - - - 0.4699999988079071 - 0.039999999105930328 - 0.4699999988079071 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_96.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_96.xml deleted file mode 100644 index 50244a9387..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_96.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -11.577102289706572 - 0.84910120894795005 - 1.8482439089193421 - - - diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml deleted file mode 100644 index ef42b557e5..0000000000 --- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml +++ /dev/null @@ -1,12 +0,0 @@ - - - - - 1 - - -11.557102290153606 - 1.7191012137163217 - 2.7982438969984131 - - - diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp index 54dae71d61..82bbfe9db4 100644 --- a/src/gromacs/mdlib/sim_util.cpp +++ b/src/gromacs/mdlib/sim_util.cpp @@ -644,7 +644,7 @@ static inline void launchPmeGpuSpread(gmx_pme_t* pmedata, static void launchPmeGpuFftAndGather(gmx_pme_t* pmedata, gmx_wallcycle_t wcycle) { pme_gpu_launch_complex_transforms(pmedata, wcycle); - pme_gpu_launch_gather(pmedata, wcycle, PmeForceOutputHandling::Set); + pme_gpu_launch_gather(pmedata, wcycle); } /*! \brief -- 2.11.4.GIT