biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Remove unused function declarations in update.h
2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Properly check for MSVC in build script
commit
|
commitdiff
|
tree
2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Fix update groups with 2D/3D DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Make large PME grids work on GPU
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Document mdrun mdp option modification
commit
|
commitdiff
|
tree
2018-12-10
Pascal Merz
Failproof signal conversion
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Make release notes html only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Change toctree depth in PDF manual
commit
|
commitdiff
|
tree
2018-12-09
Mark Abraham
Fix POWER8 and POWER9 build
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More fixes for ImageMagick test script
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
Removed erronous manual variable handling
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix reference manual image sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix reference manual doc build
commit
|
commitdiff
|
tree
2018-11-28
Paul Bauer
Fix gcc-8 warnings
commit
|
commitdiff
|
tree
2018-11-28
Mark Abraham
Introduce GpuBonded
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Páll
Add ARMPL support to admin script
commit
|
commitdiff
|
tree
2018-11-27
Szilárd Páll
Add tweaks to support ARMPL for FFTs
commit
|
commitdiff
|
tree
2018-11-26
Paul Bauer
Fix newline printing in -v output
commit
|
commitdiff
|
tree
2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Refine FindSphinx
commit
|
commitdiff
|
tree
2018-11-15
M. Eric Irrgang
Note GMX_ENABLE_CCACHE in build system docs.
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rework GMXAPI tests
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
commit
|
commitdiff
|
tree
2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
commit
|
commitdiff
|
tree
2018-11-11
Viacheslav Bolnykh
Fixing segfault in parallel MiMiC QM/MM runs
commit
|
commitdiff
|
tree
2018-11-11
David van der Spoel
Fix entropy calculation in gmx anaeig
commit
|
commitdiff
|
tree
2018-11-09
David van der Spoel
Change get_atom_index to allow multiple molecules.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Issue fatal error if checkpoint does not suit the .tpr
commit
|
commitdiff
|
tree
2018-11-08
Mark Abraham
Pragma warning suppressins for icc+windows
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Mark new cmake variables advanced
commit
|
commitdiff
|
tree
2018-11-07
Szilárd Páll
Eliminate macro that expands to variable in PME GPU
commit
|
commitdiff
|
tree
2018-11-07
Szilárd Páll
Ensure minimum exec width of the PME OpenCL kernels
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Add global directory for simulation test inputs
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Fix wrong branch for regressiontests
commit
|
commitdiff
|
tree
2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Make QM/MM code always compile
commit
|
commitdiff
|
tree
2018-11-05
Alexey Shvetsov
Disable -Wno-missing-prototypes
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Give more info when trying to build manual
commit
|
commitdiff
|
tree
2018-11-01
Mark Abraham
Disable ccache by default
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
Limit auto assignment of bondeds to GPUs
commit
|
commitdiff
|
tree
2018-10-31
Jonathan Vincent
Add CUDA bonded kernels
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
Work around expanded ensemble issues
commit
|
commitdiff
|
tree
2018-10-31
Berk Hess
Correct VV integrator nstcalcenergy use
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Improve ccache implementation
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change Table of contents depth
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Rename to GMX_OPENCL_NB_CLUSTER_SIZE
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
commit
|
commitdiff
|
tree
2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
commit
|
commitdiff
|
tree
2018-10-26
Berk Hess
Add missing mass term to deltaH
commit
|
commitdiff
|
tree
2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
Change doc build without image conversion
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Fix MPI w/o MPI_IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare master for 2020
commit
|
commitdiff
|
tree
2018-10-21
Berk Hess
Fix mdrun start/end time print
commit
|
commitdiff
|
tree
2018-10-19
M. Eric Irrgang
Documentation bug in gmxapi/context.h
commit
|
commitdiff
|
tree
2018-10-18
Berk Hess
Add env.var. to disable update groups
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Eliminated t_ifunc from t_interaction_function
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundborg
Move gmx_ffparams_t to forcefieldparameters
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Task assignment for bonded interactions on CUDA GPUs
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Fix compiler issues
commit
|
commitdiff
|
tree
2018-10-16
Mark Abraham
Removed support for NVIDIA CC 2.x devices (codename...
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Create ExclusionBlocks
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
De-duplicating mdrun setup
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
commit
|
commitdiff
|
tree
2018-10-14
M. Eric Irrgang
Resolve some linter warnings.
commit
|
commitdiff
|
tree
2018-10-14
M. Eric Irrgang
Test signaling facility through session resources.
commit
|
commitdiff
|
tree
2018-10-14
Szilárd Páll
Modernize OpenCL memory allocation flags
commit
|
commitdiff
|
tree
2018-10-14
M. Eric Irrgang
Clean up gmxapi testsupport output.
commit
|
commitdiff
|
tree
2018-10-14
M. Eric Irrgang
gmxapi::UsageError
commit
|
commitdiff
|
tree
2018-10-14
M. Eric Irrgang
Allow API access to simulation signals.
commit
|
commitdiff
|
tree
2018-10-13
Aleksei Iupinov
Add and enable PME OpenCL
commit
|
commitdiff
|
tree
2018-10-12
M. Eric Irrgang
Add API for adding MDModules / Restraints.
commit
|
commitdiff
|
tree
2018-10-12
Berk Hess
Implement assigning bondeds to the GPU
commit
|
commitdiff
|
tree
2018-10-12
M. Eric Irrgang
Add restraints framework.
commit
|
commitdiff
|
tree
2018-10-12
Viacheslav Bolnykh
Implemented QM/MM workflow inside core GROMACS
commit
|
commitdiff
|
tree
2018-10-12
Mark Abraham
Exclude gmxapi source files from include sorting
commit
|
commitdiff
|
tree
2018-10-11
David van der Spoel
Reinstated quasiharmonic entropy calculation in gmx...
commit
|
commitdiff
|
tree
2018-10-11
M. Eric Irrgang
Add gmxapi::Session.
commit
|
commitdiff
|
tree
2018-10-11
Mark Abraham
Fix PaddedVector issues
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
Add short security notice
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Include doi strings from zenodo during release
commit
|
commitdiff
|
tree
2018-10-10
M. Eric Irrgang
gmxapi expects position independent code.
commit
|
commitdiff
|
tree
2018-10-10
Szilárd Páll
Swap custom OpenCL memset kernel for clEnqueueFillBuffer
commit
|
commitdiff
|
tree
2018-10-09
Szilárd Páll
Update regressiontest ref to download
commit
|
commitdiff
|
tree
2018-10-09
Viacheslav Bolnykh
Implemented changes to preprocessor to work with MiMiC...
commit
|
commitdiff
|
tree
2018-10-09
Mark Abraham
Fix DomdecOptions default
commit
|
commitdiff
|
tree
2018-10-09
Roland Schulz
Fix MSAN errors
commit
|
commitdiff
|
tree
2018-10-08
Berk Hess
Enable update groups
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Páll
Tweak FindFFTW API checks
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Páll
Fix clang-6 warnings
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
OCL: Add const to function arguments
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
Add OCL kernel target
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Disable FPE explicitly for TPI force calculation
commit
|
commitdiff
|
tree
2018-10-08
Szilárd Páll
Replace some NULL with nullptr in CUDA code
commit
|
commitdiff
|
tree
2018-10-08
Mark Abraham
Implement PaddedVector
commit
|
commitdiff
|
tree
next