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2018-04-16	Berk Hess	Move natoms_mol out of gmx_molblock_t	commit \| commitdiff \| tree
2018-04-16	Mark Abraham	Updated mdrun comparison infrastructure	commit \| commitdiff \| tree
2018-04-13	Mark Abraham	Clean up constraints code	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Remove use of where(), if DEBUG etc.	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Reorganize energy evaluation for EM	commit \| commitdiff \| tree
2018-04-10	Aleksei Iupinov	Prevent OpenCL timing memory leak	commit \| commitdiff \| tree
2018-04-09	Berk Hess	Convert gmx_molblock_t to C++	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Simplified handling of simulation runners	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Create gromacs/mdrun module and move code there	commit \| commitdiff \| tree
2018-04-05	Szilárd Páll	Refactor cj preload in the nonbonded OpenCL kernels	commit \| commitdiff \| tree
2018-04-04	Mark Abraham	Quiet checkpoint reading	commit \| commitdiff \| tree
2018-04-04	Pascal Merz	Move checkNumberOfBondedInteractions	commit \| commitdiff \| tree
2018-04-03	Berk Hess	Convert gmx_mtop_t to C++	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Remove leftover mention of twin-range scheme	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-29	Berk Hess	Move file opening out of init_pull()	commit \| commitdiff \| tree
2018-03-29	Szilárd Páll	Tweak/enable icc 18 post-submit tests	commit \| commitdiff \| tree
2018-03-29	Magnus Lundborg	Improved check of if only forces are computed in do_pairs()	commit \| commitdiff \| tree
2018-03-29	Paul Bauer	Fix cmake Sphinx detection for versions >1.6.4	commit \| commitdiff \| tree
2018-03-29	Szilárd Páll	Switch CUDA 9.0/gcc 5 test to CUDA 9.1/gcc 6	commit \| commitdiff \| tree
2018-03-29	Berk Hess	Modularize pull_coord_work_t	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Free more memory in grompp and mdrun	commit \| commitdiff \| tree
2018-03-28	Berk Hess	Remove mols from gmx_mtop_t	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	Clarified mdp options relating to bonds	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	More gcc-8 fixes for POWER	commit \| commitdiff \| tree
2018-03-21	David van der Spoel	Renamed entropy.* to thermochemistry.*	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Version 2018.1	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Update release notes for 2018.1	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Berk Hess	Disallow single simulation with multisim	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Add helper function to make a vector from an ArrayRef	commit \| commitdiff \| tree
2018-03-19	Mark Abraham	Fix VSX SIMD with gcc 8	commit \| commitdiff \| tree
2018-03-16	Paul Bauer	Only free topology when allocated	commit \| commitdiff \| tree
2018-03-16	Berk Hess	Correct PMF sign error in AWH bias sharing	commit \| commitdiff \| tree
2018-03-14	Berk Hess	Improve inter-simulation signaling	commit \| commitdiff \| tree
2018-03-14	Mark Abraham	Make a persistent physical node communicator	commit \| commitdiff \| tree
2018-03-14	Berk Hess	Fix mdrun signalling with AWH bias sharing	commit \| commitdiff \| tree
2018-03-13	Berk Hess	Add AWH fixes to release notes	commit \| commitdiff \| tree
2018-03-13	Szilárd Páll	Require OpenCL 1.2	commit \| commitdiff \| tree
2018-03-13	Berk Hess	Fix AWH ensemble checkpointing	commit \| commitdiff \| tree
2018-03-13	Berk Hess	Fix AWH deconvolution when sharing a bias	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Introduce constrain_shake	commit \| commitdiff \| tree
2018-03-13	Szilárd Páll	Fix clang 6.0 with CUDA 9.0	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-09	Berk Hess	Correct pdb2gmx -missing option	commit \| commitdiff \| tree
2018-03-06	Berk Hess	Convert t_filenm to C++	commit \| commitdiff \| tree
2018-03-06	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-06	Mark Abraham	Fixed dvdlambda for SHAKE + FE	commit \| commitdiff \| tree
2018-03-05	Szilárd Páll	Add to the contributor section	commit \| commitdiff \| tree
2018-03-01	Berk Hess	Detect AMD SMT topology	commit \| commitdiff \| tree
2018-02-28	Mark Abraham	Moved and removed constraint code	commit \| commitdiff \| tree
2018-02-28	Mark Abraham	Reorganized constraint code	commit \| commitdiff \| tree
2018-02-27	Mark Abraham	Fix GPU utils test	commit \| commitdiff \| tree
2018-02-26	Paul Bauer	Change TNG file opening	commit \| commitdiff \| tree
2018-02-26	Mark Abraham	Permit define .mdp field to assign values	commit \| commitdiff \| tree
2018-02-26	Aleksei Iupinov	Advice users on infinite output of TPI	commit \| commitdiff \| tree
2018-02-26	Mark Abraham	Organize for recording 2016-era release notes and add...	commit \| commitdiff \| tree
2018-02-23	Berk Hess	Fix md integrator with Nose-Hoover coupling	commit \| commitdiff \| tree
2018-02-21	Mark Abraham	Enhanced docs of pimpl pointer helper	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Bumped patch version for next release	commit \| commitdiff \| tree
2018-02-16	Berk Hess	Correct multisim MPI barrier	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Merge branch release-2018 into master	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Version 2016.5	commit \| commitdiff \| tree
2018-02-15	Mark Abraham	Use struct for checkpoint header contents	commit \| commitdiff \| tree
2018-02-15	Aleksei Iupinov	Update FFTW build to 3.3.7	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Remove read_checkpoint_state	commit \| commitdiff \| tree
2018-02-14	Berk Hess	Remove support for tpx version before 58/gmx4.0	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Use std::vector for checkpoint outputfiles	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-14	Berk Hess	Fix range bug in add_selection_groups in tngio.cpp	commit \| commitdiff \| tree
2018-02-14	Aleksei Iupinov	Replace the remaining EXPECT_DEATH with EXPECT_DEATH_IF_SUPP...	commit \| commitdiff \| tree
2018-02-14	Aleksei Iupinov	Add DeviceBuffer as a typedef for cl_mem/device ponter	commit \| commitdiff \| tree
2018-02-14	Szilárd Páll	Remove barriers preventing texture reference races	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
2018-02-14	Mark Abraham	Prepare release notes for 2018.1	commit \| commitdiff \| tree
2018-02-13	Mark Abraham	Use death test only when supported	commit \| commitdiff \| tree
2018-02-13	Mark Abraham	Separate multisim from commrec	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Analyse threads on node before setting affinities	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Fix reading old force field files	commit \| commitdiff \| tree
2018-02-09	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-08	Aleksei Iupinov	Enable debug FP exceptions without TPI, not with TPI	commit \| commitdiff \| tree
2018-02-08	Mark Abraham	Merge "Merge branch 'release-2018' into master"	commit \| commitdiff \| tree
2018-02-06	Mark Abraham	Prevent log file energy average printing dividing by...	commit \| commitdiff \| tree
2018-02-02	Aleksei Iupinov	Don't print impossible CUDA version numbers in absence...	commit \| commitdiff \| tree
2018-02-01	Paul Bauer	Add information for n2t file format	commit \| commitdiff \| tree
2018-01-27	Mark Abraham	Remove unused declaration	commit \| commitdiff \| tree
2018-01-25	Mark Abraham	Remove unused fields of t_commrec	commit \| commitdiff \| tree
2018-01-25	Mark Abraham	Reduced includes of common headers in headers	commit \| commitdiff \| tree
2018-01-25	Mark Abraham	Removed mdrun -multi	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Change multi-sim tests to use -multidir	commit \| commitdiff \| tree
2018-01-24	Mark Abraham	Remove gmx_inline	commit \| commitdiff \| tree
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