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
2018-02-09
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
2018-01-24
Mark Abraham
Teach include sorter to ignore cmake-test files
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Move Windows icc config to post-submit testing
commit
|
commitdiff
|
tree
2018-01-24
Mark Abraham
Replace gmx_bool with bool in bitmask functions
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remove support for implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Remove topology support for implicit solvation
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Test PME CPU/GPU with walls and box scaling
commit
|
commitdiff
|
tree
2018-01-23
Aleksei Iupinov
Wrap the PME testing loop in a method for extensibility
commit
|
commitdiff
|
tree
2018-01-23
Mark Abraham
Preliminary cleanup before removing ifdef cplusplus
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Add a death test for the duplicate inputrec keys checking
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Merge "Merge branch 'release-2018' into master"
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Rename class BiasReader to struct BiasOutputSetup
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Add dev-guide docs for automatic update of regressiontests
commit
|
commitdiff
|
tree
2018-01-19
Aleksei Iupinov
Make the reference data variables local in GetIrTest
commit
|
commitdiff
|
tree
2018-01-19
Mark Abraham
Fixes for issues found by clang 6
commit
|
commitdiff
|
tree
2018-01-18
Mark Abraham
Remove support for BlueGene
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
Fix COMM removal on part of the system
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add contribution information to webpage
commit
|
commitdiff
|
tree
2018-01-17
Aleksei Iupinov
Fix box scaling in PME mixed mode
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Re-enable GPU with walls and 1 energy group
commit
|
commitdiff
|
tree
2018-01-16
Mark Abraham
Merge "Merge release-2018 into master"
commit
|
commitdiff
|
tree
2018-01-16
Roland Schulz
Merge release-2018 into master
commit
|
commitdiff
|
tree
2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Bumped version for next patch release
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Version 2018
commit
|
commitdiff
|
tree
2018-01-11
Mark Abraham
Announce in user log files that features are deprecated.
commit
|
commitdiff
|
tree
2018-01-11
Roland Schulz
Fix GMX_ENABLE_AVX512_TESTS being internal
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Fix automated GPU ID assignment
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
User guide updates to GPU section
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Release notes tweaks
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Add release notes to source repo
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Improve pdb2gmx for nonstandard residue types
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Install guide updates
commit
|
commitdiff
|
tree
2018-01-10
Szilárd Páll
Environment variable docs maintenance
commit
|
commitdiff
|
tree
2018-01-10
Aleksei Iupinov
Do not print PME counter breakdown if it's empty
commit
|
commitdiff
|
tree
2018-01-10
Mark Abraham
Handle erroneous command line args better
commit
|
commitdiff
|
tree
2018-01-10
Erik Lindahl
Clarified gmx rmsf documentation
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Clean up user guide for release
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Do not turn on DLB at replica exchange
commit
|
commitdiff
|
tree
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
next