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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
2017-11-10	Berk Hess	Fix genion charge summation accuracy	commit \| commitdiff \| tree
2017-11-02	Berk Hess	Add missing Ewald correction for pme-user	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
2017-10-20	Berk Hess	Fix warning for confout with periodic molecules	commit \| commitdiff \| tree
2017-09-23	Berk Hess	Fix grompp with Andersen massive and no COM removal	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
2017-09-11	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
2017-08-03	Berk Hess	Fix orientation restraint reference	commit \| commitdiff \| tree
2017-08-03	Berk Hess	Add check for nr of orientation restraints	commit \| commitdiff \| tree
2017-08-03	Berk Hess	Fix bugs with orientation restraints	commit \| commitdiff \| tree
2017-06-12	Berk Hess	Disable PME tuning with the group scheme	commit \| commitdiff \| tree
2017-06-12	Berk Hess	Fix null pointer print in DD	commit \| commitdiff \| tree
2017-06-08	Berk Hess	Fix COM pull force with SD	commit \| commitdiff \| tree
2017-06-02	Berk Hess	Fix initial temperature reporting	commit \| commitdiff \| tree
2017-05-15	Berk Hess	Fix LJPME + switch grompp error	commit \| commitdiff \| tree
2017-05-14	Berk Hess	Fix bugs in double Simd4 implementations	commit \| commitdiff \| tree
2017-04-21	Berk Hess	Fix bugs in double AVX(2)_256 Simd4	commit \| commitdiff \| tree
2017-04-19	Berk Hess	Fix unused SIMD PME table kernel	commit \| commitdiff \| tree
2017-03-16	Berk Hess	Replace instance of group by coord in pull mdp docs	commit \| commitdiff \| tree
2017-02-07	Berk Hess	Add mdp option check with decoupled modes	commit \| commitdiff \| tree
2017-02-02	Berk Hess	Really fix array of complex in cross_corr	commit \| commitdiff \| tree
2017-02-02	Berk Hess	Fix array of complex in cross_corr	commit \| commitdiff \| tree
2017-01-20	Berk Hess	Disallow overwriting of dihedral type 9	commit \| commitdiff \| tree
2017-01-17	Berk Hess	Correct assert on pme-order	commit \| commitdiff \| tree
2017-01-05	Berk Hess	Fix flat-bottom position restraints + DD + OpenMP	commit \| commitdiff \| tree
2016-12-14	Berk Hess	Add bonded #thread runtime check	commit \| commitdiff \| tree
2016-11-01	Berk Hess	Fix time label print in gmx vanhove	commit \| commitdiff \| tree
2016-10-28	Berk Hess	DLB can now turn off, when slower	commit \| commitdiff \| tree
2016-10-28	Berk Hess	Fix DLB timing with CUDA and OpenCL	commit \| commitdiff \| tree
2016-10-12	Berk Hess	Fixed print bug in gmx wham	commit \| commitdiff \| tree
2016-09-16	Berk Hess	Fixed unused variables in domdec.cpp	commit \| commitdiff \| tree
2016-09-16	Berk Hess	Made distance restraints work with threads and DD	commit \| commitdiff \| tree
2016-09-06	Berk Hess	Fix bug with conjugate-gradient and OpenMP	commit \| commitdiff \| tree
2016-09-05	Berk Hess	Re-enable flexible constraints with DD	commit \| commitdiff \| tree
2016-09-02	Berk Hess	Merge branch release-5-1 into release-2016	commit \| commitdiff \| tree
2016-09-02	Berk Hess	Fix Parrinello-Rahman with nstpcouple>1	commit \| commitdiff \| tree
2016-08-30	Berk Hess	Make virial reproducible	commit \| commitdiff \| tree
2016-08-24	Berk Hess	Fix Ewald surface+3DC corrections	commit \| commitdiff \| tree
2016-08-24	Berk Hess	Merge branch release-5-1 into release-2016	commit \| commitdiff \| tree
2016-08-23	Berk Hess	Remove variable precision gro writing	commit \| commitdiff \| tree
2016-08-17	Berk Hess	Fixed opening of wall table files	commit \| commitdiff \| tree
2016-08-15	Berk Hess	Reduce FE pair-list memory usage	commit \| commitdiff \| tree
2016-08-10	Berk Hess	Fix deadlock with thread-MPI	commit \| commitdiff \| tree
2016-08-09	Berk Hess	Fix twin-cutoff for GPU LJ pot-switch	commit \| commitdiff \| tree
2016-07-07	Berk Hess	Relax pull PBC check	commit \| commitdiff \| tree
2016-07-05	Berk Hess	Add checks for too much memory in g_nmeig	commit \| commitdiff \| tree
2016-07-03	Berk Hess	Add grompp check for pull group	commit \| commitdiff \| tree
2016-06-28	Berk Hess	Properly reset CUDA application clocks	commit \| commitdiff \| tree
2016-06-27	Berk Hess	Use sysconf(_SC_NPROCESSORS_ONLN)	commit \| commitdiff \| tree
2016-06-26	Berk Hess	Fix vsite bug with MPI+OpenMP	commit \| commitdiff \| tree
2016-06-24	Berk Hess	Fix Verlet buffer calculation with nstlist=1	commit \| commitdiff \| tree
2016-06-23	Berk Hess	More accurate GPU list splitting	commit \| commitdiff \| tree
2016-06-22	Berk Hess	Updated OpenCLTODOList.txt	commit \| commitdiff \| tree
2016-06-22	Berk Hess	Add nbnxn pair-list rebalancing	commit \| commitdiff \| tree
2016-06-22	Berk Hess	Remove OpenMP overhead at high parallelization	commit \| commitdiff \| tree
2016-06-22	Berk Hess	Correct GPU pair estimate for list splitting	commit \| commitdiff \| tree
2016-06-21	Berk Hess	Fix bug with fbposres+MPI+OpenMP	commit \| commitdiff \| tree
2016-06-19	Berk Hess	Remove warnings on checkpoint mismatch	commit \| commitdiff \| tree
2016-06-17	Berk Hess	Remove std::thread::hardware_concurrency()	commit \| commitdiff \| tree
2016-06-14	Berk Hess	Fix OpenCL error with empty domains	commit \| commitdiff \| tree
2016-06-13	Berk Hess	Handle constraint errors with EM	commit \| commitdiff \| tree
2016-06-07	Berk Hess	Fix data race in hwinfo with thread-MPI	commit \| commitdiff \| tree
2016-06-03	Berk Hess	Handle partially frozen and constrained atoms	commit \| commitdiff \| tree
2016-05-31	Berk Hess	Reposition nbnxn filler particles	commit \| commitdiff \| tree
2016-05-31	Berk Hess	Avoid numerical overflow with overlapping atoms	commit \| commitdiff \| tree
2016-05-31	Berk Hess	Add check for finite energies	commit \| commitdiff \| tree
2016-05-30	Berk Hess	Add grompp check for unbound atoms	commit \| commitdiff \| tree
2016-05-23	Berk Hess	Fix bug in v-rescale thermostat & replica exchange	commit \| commitdiff \| tree
2016-05-10	Berk Hess	Optimized the vsite threading	commit \| commitdiff \| tree
2016-05-10	Berk Hess	Fix CUDA shmem bug	commit \| commitdiff \| tree
2016-05-10	Berk Hess	Support cmap with QMMM	commit \| commitdiff \| tree
2016-05-08	Berk Hess	Update mdrun termination info	commit \| commitdiff \| tree
2016-05-06	Berk Hess	OpenMP parallelization for pull	commit \| commitdiff \| tree
2016-04-20	Berk Hess	Fix pull legend with external potential	commit \| commitdiff \| tree
2016-04-19	Berk Hess	Allow rcoulomb>rvdw with PME	commit \| commitdiff \| tree
2016-04-19	Berk Hess	Broadcast pull external potential provider string	commit \| commitdiff \| tree
2016-04-19	Berk Hess	Fix gmx hbond group overlap check	commit \| commitdiff \| tree
2016-04-14	Berk Hess	Add QMMM checks	commit \| commitdiff \| tree
2016-04-03	Berk Hess	Correct nrdf for 1D/2D systems	commit \| commitdiff \| tree
2016-03-31	Berk Hess	Fix includes in readpull.cpp	commit \| commitdiff \| tree
2016-03-31	Berk Hess	Add option for external pull potential	commit \| commitdiff \| tree
2016-03-30	Berk Hess	Correct mdrun tMPI (non-)parallel error message	commit \| commitdiff \| tree
2016-03-26	Berk Hess	Add real/SIMD template for LJ-14 pairs	commit \| commitdiff \| tree
2016-03-22	Berk Hess	Avoid assertion failure in pme_loadbal_do	commit \| commitdiff \| tree
2016-03-22	Berk Hess	Make gmx vanhove work without PBC	commit \| commitdiff \| tree
2016-03-22	Berk Hess	LJ combination rule kernels for CUDA	commit \| commitdiff \| tree
2016-03-21	Berk Hess	Moved pull initialization back to mdrunner	commit \| commitdiff \| tree
2016-03-18	Berk Hess	Fix non-normalization of FFT autocorr	commit \| commitdiff \| tree
2016-03-14	Berk Hess	Remove restriction on dihdraltypes order	commit \| commitdiff \| tree
2016-03-12	Berk Hess	Split off Fermi kernel from CUDA kernel	commit \| commitdiff \| tree
2016-03-09	Berk Hess	Fix Ewald 3DC dipole with Verlet scheme	commit \| commitdiff \| tree
2016-03-04	Berk Hess	Converted csettle() to use real/SimdReal template	commit \| commitdiff \| tree
2016-03-03	Berk Hess	Use SIMD transpose scatter in bondeds	commit \| commitdiff \| tree
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