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DeviceBuffer headers are added
2018-04-23
Aleksei Iupinov
DeviceBuffer headers are added
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2018-04-23
Szilárd Páll
Fix icc warning in post-submit
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2018-04-21
Szilárd Páll
Add post-submit with ARM HPC Toolchain
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2018-04-21
Szilárd Páll
Tweak PME run mode checks
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2018-04-21
Paul Bauer
Convert manual from LaTeX to Markup
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2018-04-21
Paul Bauer
Second change tracking commit
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2018-04-21
Paul Bauer
Intermediate commit to track changes to manual
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2018-04-17
Viveca Lindahl
Disallow -skip values <= 0 for gmx trjconv.
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2018-04-17
Paul Bauer
Fix legacy topology memory error
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2018-04-17
Mark Abraham
Shift per-step control logic to do_md
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2018-04-17
Mark Abraham
Break apart update_constraints
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2018-04-16
Szilárd Páll
Add post-submit test with hwloc off
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2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
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2018-04-16
Mark Abraham
Updated mdrun comparison infrastructure
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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2018-04-12
Mark Abraham
Reorganize energy evaluation for EM
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2018-04-10
Aleksei Iupinov
Prevent OpenCL timing memory leak
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2018-04-09
Berk Hess
Convert gmx_molblock_t to C++
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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
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2018-04-05
Szilárd Páll
Refactor cj preload in the nonbonded OpenCL kernels
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2018-04-04
Mark Abraham
Quiet checkpoint reading
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2018-04-04
Pascal Merz
Move checkNumberOfBondedInteractions
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2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
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2018-04-03
Mark Abraham
Remove leftover mention of twin-range scheme
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2018-04-03
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-29
Berk Hess
Move file opening out of init_pull()
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2018-03-29
Szilárd Páll
Tweak/enable icc 18 post-submit tests
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2018-03-29
Magnus Lundborg
Improved check of if only forces are computed in do_pairs()
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2018-03-29
Paul Bauer
Fix cmake Sphinx detection for versions >1.6.4
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2018-03-29
Szilárd Páll
Switch CUDA 9.0/gcc 5 test to CUDA 9.1/gcc 6
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2018-03-29
Berk Hess
Modularize pull_coord_work_t
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2018-03-28
Mark Abraham
Free more memory in grompp and mdrun
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2018-03-28
Berk Hess
Remove mols from gmx_mtop_t
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-27
Mark Abraham
Clarified mdp options relating to bonds
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2018-03-27
Mark Abraham
More gcc-8 fixes for POWER
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2018-03-21
David van der Spoel
Renamed entropy.* to thermochemistry.*
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2018-03-21
Mark Abraham
Version 2018.1
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2018-03-21
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-03-21
Mark Abraham
Update release notes for 2018.1
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Berk Hess
Disallow single simulation with multisim
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
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2018-03-20
Mark Abraham
Add helper function to make a vector from an ArrayRef
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2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
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2018-03-16
Paul Bauer
Only free topology when allocated
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2018-03-16
Berk Hess
Correct PMF sign error in AWH bias sharing
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2018-03-14
Berk Hess
Improve inter-simulation signaling
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2018-03-14
Mark Abraham
Make a persistent physical node communicator
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2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
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2018-03-13
Berk Hess
Add AWH fixes to release notes
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2018-03-13
Szilárd Páll
Require OpenCL 1.2
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2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
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2018-03-13
Berk Hess
Fix AWH deconvolution when sharing a bias
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2018-03-13
Mark Abraham
Introduce constrain_shake
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2018-03-13
Szilárd Páll
Fix clang 6.0 with CUDA 9.0
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2018-03-13
Mark Abraham
Merge "Merge branch release-2018"
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2018-03-09
Berk Hess
Correct pdb2gmx -missing option
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2018-03-06
Berk Hess
Convert t_filenm to C++
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-03-06
Mark Abraham
Fixed dvdlambda for SHAKE + FE
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2018-03-05
Szilárd Páll
Add to the contributor section
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2018-03-01
Berk Hess
Detect AMD SMT topology
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2018-02-28
Mark Abraham
Moved and removed constraint code
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2018-02-28
Mark Abraham
Reorganized constraint code
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2018-02-27
Mark Abraham
Fix GPU utils test
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2018-02-26
Paul Bauer
Change TNG file opening
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2018-02-26
Mark Abraham
Permit define .mdp field to assign values
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2018-02-26
Aleksei Iupinov
Advice users on infinite output of TPI
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2018-02-26
Mark Abraham
Organize for recording 2016-era release notes and add...
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2018-02-23
Berk Hess
Fix md integrator with Nose-Hoover coupling
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2018-02-21
Mark Abraham
Enhanced docs of pimpl pointer helper
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Bumped patch version for next release
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2018-02-16
Berk Hess
Correct multisim MPI barrier
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-16
Mark Abraham
Version 2016.5
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2018-02-15
Mark Abraham
Use struct for checkpoint header contents
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2018-02-15
Aleksei Iupinov
Update FFTW build to 3.3.7
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2018-02-14
Mark Abraham
Remove read_checkpoint_state
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2018-02-14
Berk Hess
Remove support for tpx version before 58/gmx4.0
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2018-02-14
Mark Abraham
Use std::vector for checkpoint outputfiles
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-14
Berk Hess
Fix range bug in add_selection_groups in tngio.cpp
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2018-02-14
Aleksei Iupinov
Replace the remaining EXPECT_DEATH with EXPECT_DEATH_IF_SUPP...
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2018-02-14
Aleksei Iupinov
Add DeviceBuffer as a typedef for cl_mem/device ponter
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2018-02-14
Szilárd Páll
Remove barriers preventing texture reference races
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-14
Berk Hess
Fix grompp net charge check
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2018-02-14
Mark Abraham
Prepare release notes for 2018.1
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2018-02-13
Mark Abraham
Use death test only when supported
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2018-02-13
Mark Abraham
Separate multisim from commrec
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2018-02-12
Mark Abraham
Analyse threads on node before setting affinities
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2018-02-12
Mark Abraham
Fix reading old force field files
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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