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2018-03-07	Berk Hess	Fix memory leak in PME	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
2018-02-22	Berk Hess	Simplify mdrun tMPI thread spawning	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Remove cycle suppression	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Disallowed change of ensemble for checkpoint restart	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Fix bug in checkpoint error checking	commit \| commitdiff \| tree
2018-02-12	Szilárd Páll	Remove single/multi compilation unit switching logic	commit \| commitdiff \| tree
2018-02-12	Szilárd Páll	Remove texture reference support in the CUDA	commit \| commitdiff \| tree
2018-02-08	Berk Hess	Allow bonds with distance=0	commit \| commitdiff \| tree
2018-02-06	Aleksei Iupinov	Only setup Ewald in the generic group kernel if it...	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	Mark Abraham	Replace macros for multi-sim	commit \| commitdiff \| tree
2018-01-18	Aleksei Iupinov	Got rid of manual memory management in the PME overlap...	commit \| commitdiff \| tree
2018-01-18	Aleksei Iupinov	Re-enable multi-rank PME tests (with the file race...	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
2018-01-16	Berk Hess	Remove tumbling ice-cube warning with SD	commit \| commitdiff \| tree
2018-01-12	Szilárd Páll	Call GPU profiler reset on separate PME ranks	commit \| commitdiff \| tree
2018-01-09	Berk Hess	Reword CPU/GPU imbalance notes	commit \| commitdiff \| tree
2018-01-09	Mark Abraham	Deactivate autoselect of PME on GPU on separate rank	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
2017-12-14	Berk Hess	Require -ntmpi with setting -ntomp with GPUs	commit \| commitdiff \| tree
2017-12-11	Paul Bauer	Disallow combination of PME-user and verlet cutoff	commit \| commitdiff \| tree
2017-12-06	Aleksei Iupinov	Provide dummy initialization to silence a warning	commit \| commitdiff \| tree
2017-12-04	Berk Hess	Fix pme gather in double with AVX(2)_128	commit \| commitdiff \| tree
2017-12-04	Aleksei Iupinov	Reformulate PME solving tests tolerances	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	Mark Abraham	Fix unused variables in CPU pruning kernels	commit \| commitdiff \| tree
2017-11-30	Viveca Lindahl	Correct AWH input file name in documentation	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Update documention of Nose-Hoover output	commit \| commitdiff \| tree
2017-11-28	Berk Hess	Extend grompp missing energy term message	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	Speed up nbnxn buffer clearing	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
2017-11-21	Mark Abraham	Use much less PaddedRVecVector and more ArrayRef of...	commit \| commitdiff \| tree
2017-11-10	Berk Hess	Fix genion charge summation accuracy	commit \| commitdiff \| tree
2017-11-10	Roland Schulz	Rename load1DualHsimd to loadU1DualHsimd	commit \| commitdiff \| tree
2017-11-10	Roland Schulz	AVX: Improve load1DualHsimd	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	Mark Abraham	Fix and update hw_info	commit \| commitdiff \| tree
2017-10-29	Berk Hess	Remove incorrect comment for CHARMM tips3p	commit \| commitdiff \| tree
2017-10-26	Szilárd Páll	Reorganize PME GPU launch	commit \| commitdiff \| tree
2017-10-24	Berk Hess	Fix gmx check for tprs with different #atoms	commit \| commitdiff \| tree
2017-10-24	Aleksei Iupinov	Move commrec duty checking into simple getters	commit \| commitdiff \| tree
2017-10-23	Berk Hess	Fix incorrect dV/dlambda for walls	commit \| commitdiff \| tree
2017-10-23	David van der Spoel	Split off the NMR related analyses from gmx energy.	commit \| commitdiff \| tree
2017-10-21	Berk Hess	Merge "Merge branch release-2016"	commit \| commitdiff \| tree
2017-10-18	Berk Hess	Made CUDA PME texture reference conditional	commit \| commitdiff \| tree
2017-10-13	Roland Schulz	Replace all ConstArrayRef with ArrayRef<const T>	commit \| commitdiff \| tree
2017-10-13	Magnus Lundborg	Do not include headers related to ObservablesHistory	commit \| commitdiff \| tree
2017-10-13	Mark Abraham	Fix cpuinfo on clang + non-x86	commit \| commitdiff \| tree
2017-10-12	Aleksei Iupinov	Revert "Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT...	commit \| commitdiff \| tree
2017-10-12	Berk Hess	Simplify virial handling	commit \| commitdiff \| tree
2017-10-06	Berk Hess	Fix max_size() in allocator.h	commit \| commitdiff \| tree
2017-10-05	Szilárd Páll	Refactor scaled box handling for PME/Ewald	commit \| commitdiff \| tree
2017-10-05	Mark Abraham	Continue removing -nb gpu_cpu	commit \| commitdiff \| tree
2017-10-04	Roland Schulz	Allow non-const access for const ArrayRef	commit \| commitdiff \| tree
2017-10-04	Berk Hess	Remove a force buffer argument from IForceProvider	commit \| commitdiff \| tree
2017-10-03	Aleksei Iupinov	Template/move CUDA texture cleanup code from NB CUDA...	commit \| commitdiff \| tree
2017-09-28	Szilárd Páll	Correct misplaced CUDA timing event record	commit \| commitdiff \| tree
2017-09-28	tomaskubar	QM/MM: remove optimization and trans. state search	commit \| commitdiff \| tree
2017-09-26	Szilárd Páll	Rename GPU launch/wait cycle counters	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
2017-09-18	Aleksei Iupinov	Skip GPU reallocation of an empty non-local pairlist	commit \| commitdiff \| tree
2017-09-18	Szilárd Páll	Minor refactoring of CUDA non-bonded kernels	commit \| commitdiff \| tree
2017-09-14	Berk Hess	Fix nbnxn SIMD 2xNN PME tabulated kernel	commit \| commitdiff \| tree
2017-09-12	Szilárd Páll	Merge branch 'release-2016'	commit \| commitdiff \| tree
2017-09-07	Berk Hess	Fix FEP state with rerun	commit \| commitdiff \| tree
2017-09-01	Berk Hess	Fix mdrun -nb option pointer	commit \| commitdiff \| tree
2017-08-29	Aleksei Iupinov	Fix typo	commit \| commitdiff \| tree
2017-08-29	Szilárd Páll	Avoid division by zero is pruning part calculation	commit \| commitdiff \| tree
2017-08-29	Aleksei Iupinov	Adjust PME LJ solver test input coefficient	commit \| commitdiff \| tree
2017-08-23	Mark Abraham	Stopped checkpoint influencing parallelism setup	commit \| commitdiff \| tree
2017-08-12	Berk Hess	Remove loop over all atoms in init_mdatoms	commit \| commitdiff \| tree
2017-07-25	Berk Hess	Fix bugs with orientation restraints	commit \| commitdiff \| tree
2017-07-04	Berk Hess	Unify nbnxn kernel dispatchers	commit \| commitdiff \| tree
2017-06-20	Szilárd Páll	Re-enable accidentally lost DD warning	commit \| commitdiff \| tree
2017-06-20	Szilárd Páll	Refactoring + clarification of DLB state handling	commit \| commitdiff \| tree
2017-06-17	Berk Hess	Add tolerance to calc_verletbuf test	commit \| commitdiff \| tree
2017-06-12	Berk Hess	Fix null pointer print in DD	commit \| commitdiff \| tree
2017-06-10	Berk Hess	Put replica exchange parameters in a struct	commit \| commitdiff \| tree
2017-06-02	Berk Hess	Fix initial temperature reporting	commit \| commitdiff \| tree
2017-05-26	Berk Hess	Improve Verlet buffer constraint estimate	commit \| commitdiff \| tree
2017-05-16	Berk Hess	Fix confout.gro with energy minimization	commit \| commitdiff \| tree
2017-05-15	Berk Hess	Fix LJPME + switch grompp error	commit \| commitdiff \| tree
2017-04-21	Berk Hess	Fix bugs in double AVX(2)_256 Simd4	commit \| commitdiff \| tree
2017-04-03	Mark Abraham	Remove do_pbc_first	commit \| commitdiff \| tree
2017-03-16	Berk Hess	Replace instance of group by coord in pull mdp docs	commit \| commitdiff \| tree
2017-03-14	Berk Hess	Make grompp -r obligatory with posres	commit \| commitdiff \| tree
2017-03-13	Mark Abraham	Tests for grompp -f -po	commit \| commitdiff \| tree
2017-03-03	Aleksei Iupinov	Remove outdated CUDA version check	commit \| commitdiff \| tree
2017-02-02	Berk Hess	Really fix array of complex in cross_corr	commit \| commitdiff \| tree
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