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2018-03-28	Berk Hess	Remove mols from gmx_mtop_t	commit \| commitdiff \| tree
2018-03-07	Berk Hess	Fix memory leak in PME	commit \| commitdiff \| tree
2018-03-06	Berk Hess	Convert t_filenm to C++	commit \| commitdiff \| tree
2018-03-06	Berk Hess	Make multi-atom TPI reproducible	commit \| commitdiff \| tree
2018-03-05	Berk Hess	Work around gcc bug with group kernel tables	commit \| commitdiff \| tree
2018-03-05	Berk Hess	Leave nullptr opt in t_filenm	commit \| commitdiff \| tree
2018-03-02	Berk Hess	Fix cppcheck warning	commit \| commitdiff \| tree
2018-03-02	Berk Hess	Fix AWH bias-sharing with parallel simulation	commit \| commitdiff \| tree
2018-03-01	Berk Hess	Detect AMD SMT topology	commit \| commitdiff \| tree
2018-03-01	Berk Hess	Fix mdrun multisim with separate PME ranks	commit \| commitdiff \| tree
2018-02-23	Berk Hess	Fix md integrator with Nose-Hoover coupling	commit \| commitdiff \| tree
2018-02-22	Berk Hess	Simplify mdrun tMPI thread spawning	commit \| commitdiff \| tree
2018-02-16	Berk Hess	Correct multisim MPI barrier	commit \| commitdiff \| tree
2018-02-14	Berk Hess	Remove support for tpx version before 58/gmx4.0	commit \| commitdiff \| tree
2018-02-14	Berk Hess	Fix range bug in add_selection_groups in tngio.cpp	commit \| commitdiff \| tree
2018-02-14	Berk Hess	Fix grompp net charge check	commit \| commitdiff \| tree
2018-02-14	Berk Hess	Fix grompp net charge check	commit \| commitdiff \| tree
2018-02-08	Berk Hess	Use SIMD bondeds without perturbed interactions	commit \| commitdiff \| tree
2018-02-08	Berk Hess	Allow bonds with distance=0	commit \| commitdiff \| tree
2018-02-05	Berk Hess	Set cutoff modifiers in forcerec	commit \| commitdiff \| tree
2018-02-05	Berk Hess	Fix assertion failure in TPI	commit \| commitdiff \| tree
2018-01-30	Berk Hess	Removed unused flag PCA_CAN_READ_NODE	commit \| commitdiff \| tree
2018-01-18	Berk Hess	Fix COMM removal on part of the system	commit \| commitdiff \| tree
2018-01-18	Berk Hess	Add check in grompp to avoid assertion failure	commit \| commitdiff \| tree
2018-01-17	Berk Hess	Replace stderr prints in filenm.cpp by asserts	commit \| commitdiff \| tree
2018-01-17	Berk Hess	Re-enable GPU with walls and 1 energy group	commit \| commitdiff \| tree
2018-01-16	Berk Hess	Remove tumbling ice-cube warning with SD	commit \| commitdiff \| tree
2018-01-16	Berk Hess	Avoid mdrun echoing "No option -multi"	commit \| commitdiff \| tree
2018-01-09	Berk Hess	Reword CPU/GPU imbalance notes	commit \| commitdiff \| tree
2018-01-09	Berk Hess	Do not turn on DLB at replica exchange	commit \| commitdiff \| tree
2018-01-08	Berk Hess	Fix triclinic domain decomposition bug	commit \| commitdiff \| tree
2017-12-19	Berk Hess	Make acceleration correction VCM mode work	commit \| commitdiff \| tree
2017-12-19	Berk Hess	Make oversubscription warning consistent	commit \| commitdiff \| tree
2017-12-14	Berk Hess	Require -ntmpi with setting -ntomp with GPUs	commit \| commitdiff \| tree
2017-12-12	Berk Hess	Check for large energy at first step	commit \| commitdiff \| tree
2017-12-12	Berk Hess	Avoid yelling about thread pinning twice	commit \| commitdiff \| tree
2017-12-11	Berk Hess	Add grompp note for PR pcouple + position restraints	commit \| commitdiff \| tree
2017-12-10	Berk Hess	Remove SIMD warning for AMD Zen	commit \| commitdiff \| tree
2017-12-10	Berk Hess	Tone down note about not pinning threads	commit \| commitdiff \| tree
2017-12-08	Berk Hess	Correct Shake test tolerances	commit \| commitdiff \| tree
2017-12-08	Berk Hess	Add Viveca Lindahl as contributor	commit \| commitdiff \| tree
2017-12-07	Berk Hess	Choose faster nbnxn SIMD kernels on AMD Zen	commit \| commitdiff \| tree
2017-12-05	Berk Hess	Fix DD exact continuation bug	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Fix pme gather in double with AVX(2)_128	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Fixed initial temperature reporting	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Update mdrun signal help text	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Only stop at nstlist steps with -reprod	commit \| commitdiff \| tree
2017-12-03	Berk Hess	Clear vsite velocities for simple integrators	commit \| commitdiff \| tree
2017-12-03	Berk Hess	Tighten B-spline moduli single precision test tolerance...	commit \| commitdiff \| tree
2017-12-02	Berk Hess	Avoid assertion failure in AWH	commit \| commitdiff \| tree
2017-11-29	Berk Hess	Change the GPU SMT cut-off to quadratic	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Update documention of Nose-Hoover output	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Refactor nbnxn exclusion setting	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Extend grompp missing energy term message	commit \| commitdiff \| tree
2017-11-27	Berk Hess	Enable auto thread pinning with thread limiting	commit \| commitdiff \| tree
2017-11-27	Berk Hess	Fix PME GPU with walls	commit \| commitdiff \| tree
2017-11-25	Berk Hess	Fix compiler warning without MPI	commit \| commitdiff \| tree
2017-11-24	Berk Hess	Disabled CUDA timings	commit \| commitdiff \| tree
2017-11-24	Berk Hess	Speed up nbnxn buffer clearing	commit \| commitdiff \| tree
2017-11-24	Berk Hess	Limit SMT with PME on GPU	commit \| commitdiff \| tree
2017-11-23	Berk Hess	Update note in manual on SD	commit \| commitdiff \| tree
2017-11-23	Berk Hess	Correct PME GPU timing naming	commit \| commitdiff \| tree
2017-11-20	Berk Hess	Prevent PME tuning excessive grid scaling	commit \| commitdiff \| tree
2017-11-19	Berk Hess	Add SIMD for AWH	commit \| commitdiff \| tree
2017-11-16	Berk Hess	Also print 1x1 pair-list setup to log	commit \| commitdiff \| tree
2017-11-10	Berk Hess	Fix genion charge summation accuracy	commit \| commitdiff \| tree
2017-11-02	Berk Hess	Fix Ekin at step 0 with COM removal	commit \| commitdiff \| tree
2017-11-02	Berk Hess	Add missing Ewald correction for pme-user	commit \| commitdiff \| tree
2017-10-30	Berk Hess	Remove unused sign parameter from dih_angle()	commit \| commitdiff \| tree
2017-10-29	Berk Hess	Remove incorrect comment for CHARMM tips3p	commit \| commitdiff \| tree
2017-10-24	Berk Hess	Fix gmx check for tprs with different #atoms	commit \| commitdiff \| tree
2017-10-23	Berk Hess	Fix incorrect dV/dlambda for walls	commit \| commitdiff \| tree
2017-10-21	Berk Hess	Merge "Merge branch release-2016"	commit \| commitdiff \| tree
2017-10-20	Berk Hess	Fix warning for confout with periodic molecules	commit \| commitdiff \| tree
2017-10-18	Berk Hess	Made CUDA PME texture reference conditional	commit \| commitdiff \| tree
2017-10-15	Berk Hess	Improve vsite parallel checking	commit \| commitdiff \| tree
2017-10-12	Berk Hess	Simplify virial handling	commit \| commitdiff \| tree
2017-10-11	Berk Hess	Disable ARM Neon native rsqrt iteration	commit \| commitdiff \| tree
2017-10-06	Berk Hess	Add acceleration correction VCM mode	commit \| commitdiff \| tree
2017-10-06	Berk Hess	Fix max_size() in allocator.h	commit \| commitdiff \| tree
2017-10-06	Berk Hess	Add SIMD intrinsics version of simple update	commit \| commitdiff \| tree
2017-10-06	Berk Hess	Improve PaddedRVecVector resizing	commit \| commitdiff \| tree
2017-10-05	Berk Hess	Make SIMD ambiguous test work with float/double only	commit \| commitdiff \| tree
2017-10-04	Berk Hess	Remove a force buffer argument from IForceProvider	commit \| commitdiff \| tree
2017-10-03	Berk Hess	Move calling of special force functions	commit \| commitdiff \| tree
2017-10-02	Berk Hess	Remove hybrid gpu+cpu nonbonded mode	commit \| commitdiff \| tree
2017-09-25	Berk Hess	Put rerun state preparation in a function	commit \| commitdiff \| tree
2017-09-25	Berk Hess	Set global state on master rank only	commit \| commitdiff \| tree
2017-09-23	Berk Hess	Fix grompp with Andersen massive and no COM removal	commit \| commitdiff \| tree
2017-09-20	Berk Hess	Change nbnxn indexing to templates	commit \| commitdiff \| tree
2017-09-15	Berk Hess	Remove nb-parameters from t_forcerec	commit \| commitdiff \| tree
2017-09-14	Berk Hess	Fix nbnxn SIMD 2xNN PME tabulated kernel	commit \| commitdiff \| tree
2017-09-12	Berk Hess	Fix exception in SIMD LJ PME solve	commit \| commitdiff \| tree
2017-09-12	Berk Hess	Do not pass state to init_replica_exchange	commit \| commitdiff \| tree
2017-09-11	Berk Hess	Fix PBC bugs in the swap code	commit \| commitdiff \| tree
2017-09-09	Berk Hess	Avoid inf in SIMD double sqrt()	commit \| commitdiff \| tree
2017-09-07	Berk Hess	Fix FEP state with rerun	commit \| commitdiff \| tree
2017-09-04	Berk Hess	Fix two nbnxn search indexing bugs	commit \| commitdiff \| tree
2017-09-04	Berk Hess	Consolidate architecture booleans	commit \| commitdiff \| tree
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