biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Merge branch release-2018
2018-01-04
Mark Abraham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-01-04
Erik Lindahl
Implement changes for CMake policy 0068
commit
|
commitdiff
|
tree
2018-01-04
Mark Abraham
Add test config of GPU build on slave without GPU
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
Fix gmx msd when using COM removal and molecules
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix index error in gmx chi
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Correct dihedral restraint section in Manual
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Avoid FTZ triggering simd test failures
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Fix OpenCL compiles on Mac OS
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Improve manual from comments by Gang Liu
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Make it explicit that time units apply to begin/end...
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't require matching names between rtp and tdb files
commit
|
commitdiff
|
tree
2018-01-02
Erik Lindahl
Don't write reference pull group 0 to log
commit
|
commitdiff
|
tree
2017-12-30
Mark Abraham
First release candidate for version 2018
commit
|
commitdiff
|
tree
2017-12-26
Erik Lindahl
Fix builds on ARM & clarify (ARM) GPU support
commit
|
commitdiff
|
tree
2017-12-22
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Merge branch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Bump minor version for theoretical new release
commit
|
commitdiff
|
tree
2017-12-21
Pascal Merz
Documentation and fixes for physical validation
commit
|
commitdiff
|
tree
2017-12-21
Mark Abraham
Update double-precision test configurations
commit
|
commitdiff
|
tree
2017-12-21
Roland Schulz
Update checks for BuildOwnFFT
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Use new defaultRealTolerance() to stabilise some tests
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
commit
|
commitdiff
|
tree
2017-12-20
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Third beta release of 2018
commit
|
commitdiff
|
tree
2017-12-19
Mark Abraham
Fix table tests and improve table construction
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make oversubscription warning consistent
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzner
Fix electric field .mdp documentation
commit
|
commitdiff
|
tree
2017-12-19
Erik Lindahl
Use reduced default tolerances for tpx comparison
commit
|
commitdiff
|
tree
2017-12-18
Roland Schulz
Fix cmake error with emacs lock files in place
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Change avx_128_fma build to double
commit
|
commitdiff
|
tree
2017-12-17
Roland Schulz
Support Simd4N for SimdRealWidth<4
commit
|
commitdiff
|
tree
2017-12-14
Erik Lindahl
Fix PBC error in gmx_spatial
commit
|
commitdiff
|
tree
2017-12-14
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
commit
|
commitdiff
|
tree
2017-12-12
Erik Lindahl
Disallow ascii formats for gmx trjcat
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Improve grompp missing-parameters error message
commit
|
commitdiff
|
tree
2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-11
Mark Abraham
Second beta release of 2018
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Remove duplicated lines from OPLS ffbonded.itp
commit
|
commitdiff
|
tree
2017-12-11
Roland Schulz
Replace intrinsic with inline asm for AVX512 unit test
commit
|
commitdiff
|
tree
2017-12-11
Erik Lindahl
Don't warn about NVML clocks that are at max
commit
|
commitdiff
|
tree
2017-12-11
Berk Hess
Add grompp note for PR pcouple + position restraints
commit
|
commitdiff
|
tree
2017-12-10
Erik Lindahl
Revert "Disable default-on NVML support in CMake"
commit
|
commitdiff
|
tree
2017-12-07
Erik Lindahl
Added cool quote from Viveca's defense
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix AWH test accuracy
commit
|
commitdiff
|
tree
2017-12-07
Berk Hess
Choose faster nbnxn SIMD kernels on AMD Zen
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix exp test for ICC in double
commit
|
commitdiff
|
tree
2017-12-07
Roland Schulz
Fix RelWithAssert with ICC
commit
|
commitdiff
|
tree
2017-12-07
Aleksei Iupinov
Relaxed precision in spline interpolation tests
commit
|
commitdiff
|
tree
2017-12-06
Szilárd Páll
Implement alternating GPU wait
commit
|
commitdiff
|
tree
2017-12-05
Aleksei Iupinov
Do not accept unsupported combination "-pme cpu -pmefft...
commit
|
commitdiff
|
tree
2017-12-05
Roland Schulz
Fix ArrayRef<SimdDInt32> for SSE/AVX128
commit
|
commitdiff
|
tree
2017-12-05
Mark Abraham
Update testing to include cmake 3.10.0
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIMD accelerated Urey-Bradley
commit
|
commitdiff
|
tree
2017-12-05
Berk Hess
Fix DD exact continuation bug
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix free_gpu
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Update mdrun signal help text
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Only stop at nstlist steps with -reprod
commit
|
commitdiff
|
tree
2017-12-04
Erik Lindahl
Fix compilation issues for AVX-512
commit
|
commitdiff
|
tree
2017-11-28
Mark Abraham
GROMACS 2018 first beta release
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Refactor nbnxn exclusion setting
commit
|
commitdiff
|
tree
2017-11-28
Erik Lindahl
Improve status messages for SIMD checks
commit
|
commitdiff
|
tree
2017-11-27
Szilárd Páll
Time FFT/gather in mixed mode
commit
|
commitdiff
|
tree
2017-11-27
Aleksei Iupinov
Disable failing separate PME rank tests
commit
|
commitdiff
|
tree
2017-11-27
Paul Bauer
Add GPU task information to user-guide
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Enable separate PME GPU rank
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Activate mixed mode of PME on GPU
commit
|
commitdiff
|
tree
2017-11-24
Szilárd Páll
Add GPU sharing post-submit config
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Update developer guide
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Activate PME on GPUs
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Remove outdated (already implemented) pinning TODO
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Add PME integration test
commit
|
commitdiff
|
tree
2017-11-24
Mark Abraham
Extend task assignment code
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Mention gmx_install_headers() in the developer manual
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Make FFT real-space grid use CUDA pinning for mixed...
commit
|
commitdiff
|
tree
2017-11-24
Aleksei Iupinov
Pin coordinates, forces and charges for PME on GPU
commit
|
commitdiff
|
tree
2017-11-22
Pascal Merz
Proof of concept: Physical validation suite
commit
|
commitdiff
|
tree
2017-11-21
Erik Lindahl
Separate SIMD flag detection from management
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraham
Support pinning in HostAllocator
commit
|
commitdiff
|
tree
2017-11-21
Viveca Lindahl
Add force correlation to AWH module
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First general additions to the documentation
commit
|
commitdiff
|
tree
2017-11-19
Viveca Lindahl
Add AWH section to manual.
commit
|
commitdiff
|
tree
2017-11-19
Viveca Lindahl
Add AWH biasing module + tests
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Use HostAllocationPolicy for chargeA
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Add checking function for whether a buffer is pinned
commit
|
commitdiff
|
tree
2017-11-17
Mark Abraham
Improve handling of PME GPU force buffer
commit
|
commitdiff
|
tree
2017-11-15
Aleksei Iupinov
Rename and expose "generic" GPU memory transfer functions
commit
|
commitdiff
|
tree
2017-11-10
Mark Abraham
Import cmake Modules/FindCUDA.cmake
commit
|
commitdiff
|
tree
2017-11-09
Aleksei Iupinov
Rename synchronous GPU transfer functions to match...
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
Prepared t_mdatoms for using vector
commit
|
commitdiff
|
tree
2017-11-09
Mark Abraham
Introduce HostAllocationPolicy
commit
|
commitdiff
|
tree
2017-11-09
Roland Schulz
ICC should use ZMM if code anyhow uses ZMM
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Reform gmx_pme_pp alloc and use vector
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Introduce gmxopencl.h
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Test clang on ARM in nightly matrix
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Add wallcycle timer for the PME GPU F reduction
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Split off nbnxn GPU timing and staging reduction
commit
|
commitdiff
|
tree
2017-11-07
Mark Abraham
Improve PME includes
commit
|
commitdiff
|
tree
2017-11-07
Szilárd Páll
Deduplicate CUDA and OpenCL timer struct
commit
|
commitdiff
|
tree
2017-11-06
David van der Spoel
Fixed check for water in gen_vsite.cpp
commit
|
commitdiff
|
tree
next