biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ shortlog
commit
grep
author
committer
pickaxe
?
search:
re
summary
| shortlog |
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
alexxy/gromacs.git
2018-08-06
Kevin Boyd
Fix gmx solvate topology updating
commit
|
commitdiff
|
tree
|
snapshot
2018-08-01
Paul Bauer
Fix -skip option for gmx rms
commit
|
commitdiff
|
tree
|
snapshot
2018-07-31
Kevin Boyd
Report up to date hwloc version information
commit
|
commitdiff
|
tree
|
snapshot
2018-07-30
Mark Abraham
Fix CG with multiple domains
commit
|
commitdiff
|
tree
|
snapshot
2018-07-30
Szilárd Páll
Improve the robustness of the nvcc CMake check
commit
|
commitdiff
|
tree
|
snapshot
2018-07-30
Szilárd Páll
Fix nvcc host compiler check triggering
commit
|
commitdiff
|
tree
|
snapshot
2018-07-30
Paul Bauer
Fix bfactor output
commit
|
commitdiff
|
tree
|
snapshot
2018-07-29
Szilárd Páll
Corrections to the user guide mdrun perf section
commit
|
commitdiff
|
tree
|
snapshot
2018-07-29
Kevin Boyd
Fixed syntax error in make_gromos_rtp.py
commit
|
commitdiff
|
tree
|
snapshot
2018-07-18
Mark Abraham
Fix pre-submit matrix
commit
|
commitdiff
|
tree
|
snapshot
2018-06-14
Mark Abraham
Updated to prepare for 2018.3 release
commit
|
commitdiff
|
tree
|
snapshot
2018-06-14
Mark Abraham
Version 2018.2
commit
|
commitdiff
|
tree
|
snapshot
2018-06-13
Mark Abraham
Fix premature reporting of action when GPUs are not...
commit
|
commitdiff
|
tree
|
snapshot
2018-06-13
Mark Abraham
Update top-level README
commit
|
commitdiff
|
tree
|
snapshot
2018-06-13
Mark Abraham
Fixed documentation typo
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Berk Hess
Add AWH continuation consistency checking
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Mark Abraham
More fixes to suit gcc 8 for double build
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Szilárd Páll
Also issue OMP_NUM_THREADS reading note to the log
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Viveca Lindahl
Changed histogram check interval for multidimensional...
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Berk Hess
Add fatal error for inconsistent graph
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Berk Hess
Avoid COM removal moving frozen atoms
commit
|
commitdiff
|
tree
|
snapshot
2018-06-12
Berk Hess
Remove constraint v correction for frozen atoms
commit
|
commitdiff
|
tree
|
snapshot
2018-06-08
Paul Bauer
Fix gmx solvate with multiple solvent molecule types
commit
|
commitdiff
|
tree
|
snapshot
2018-06-06
Berk Hess
Fix MPI inconsistency in EM after constraint failure
commit
|
commitdiff
|
tree
|
snapshot
2018-06-06
Viveca Lindahl
Make sure that the value of awh-nsamples-update is...
commit
|
commitdiff
|
tree
|
snapshot
2018-06-06
Erik Lindahl
Use default CMake path variables
commit
|
commitdiff
|
tree
|
snapshot
2018-06-06
Paul Bauer
Fix PQR file output
commit
|
commitdiff
|
tree
|
snapshot
2018-06-06
Erik Lindahl
Bump GMX_BUILD_OWN_FFTW to 3.3.8 to avoid bugs
commit
|
commitdiff
|
tree
|
snapshot
2018-06-05
Mark Abraham
Fixed enemat when .edr had no matching energy groups
commit
|
commitdiff
|
tree
|
snapshot
2018-06-05
Mark Abraham
Improved docs for gmx mindist -pi
commit
|
commitdiff
|
tree
|
snapshot
2018-06-04
Berk Hess
Fix segv in AWH error message
commit
|
commitdiff
|
tree
|
snapshot
2018-05-30
Paul Bauer
Disallow use of empty box information in solvent files
commit
|
commitdiff
|
tree
|
snapshot
2018-05-22
Aleksei Iupinov
Remove unused results of cudaStreamQuery()
commit
|
commitdiff
|
tree
|
snapshot
2018-05-21
Roland Schulz
Fix illegal instruction error on KNL
commit
|
commitdiff
|
tree
|
snapshot
2018-05-03
Berk Hess
Enable SIMD version of update
commit
|
commitdiff
|
tree
|
snapshot
2018-04-24
Berk Hess
Fix indexing issue in the pull code
commit
|
commitdiff
|
tree
|
snapshot
2018-04-18
Paul Bauer
Remove obsolete variable prec gro file output
commit
|
commitdiff
|
tree
|
snapshot
2018-04-10
Aleksei Iupinov
Prevent OpenCL timing memory leak
commit
|
commitdiff
|
tree
|
snapshot
2018-04-03
Mark Abraham
Remove leftover mention of twin-range scheme
commit
|
commitdiff
|
tree
|
snapshot
2018-04-03
Berk Hess
Change warninp filenm to std::string
commit
|
commitdiff
|
tree
|
snapshot
2018-03-27
Mark Abraham
Clarified mdp options relating to bonds
commit
|
commitdiff
|
tree
|
snapshot
2018-03-27
Mark Abraham
More gcc-8 fixes for POWER
commit
|
commitdiff
|
tree
|
snapshot
2018-03-22
Mark Abraham
Updated to prepare for 2018.2 release
commit
|
commitdiff
|
tree
|
snapshot
2018-03-21
Mark Abraham
Version 2018.1
commit
|
commitdiff
|
tree
|
snapshot
2018-03-21
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
commit
|
commitdiff
|
tree
|
snapshot
2018-03-21
Mark Abraham
Update release notes for 2018.1
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Vedran Miletić
Document matrix_convert function in PBC
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Berk Hess
Fix gmx dump AWH formatting issue
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Berk Hess
Disallow single simulation with multisim
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Mark Abraham
Update use of gpu_id in Jenkins
commit
|
commitdiff
|
tree
|
snapshot
2018-03-20
Aleksei Iupinov
Clarify the mdrun GPU options docs
commit
|
commitdiff
|
tree
|
snapshot
2018-03-19
Mark Abraham
Fix VSX SIMD with gcc 8
commit
|
commitdiff
|
tree
|
snapshot
2018-03-16
Berk Hess
Correct PMF sign error in AWH bias sharing
commit
|
commitdiff
|
tree
|
snapshot
2018-03-16
Berk Hess
Fix recent mdrun signaling bug
commit
|
commitdiff
|
tree
|
snapshot
2018-03-15
Berk Hess
Fix virial with external pull potential and MPI
commit
|
commitdiff
|
tree
|
snapshot
2018-03-14
Berk Hess
Improve inter-simulation signaling
commit
|
commitdiff
|
tree
|
snapshot
2018-03-14
Berk Hess
Fix mdrun signalling with AWH bias sharing
commit
|
commitdiff
|
tree
|
snapshot
2018-03-14
Berk Hess
Fix COM pulling with external potential with #ranks>32
commit
|
commitdiff
|
tree
|
snapshot
2018-03-14
Berk Hess
Fix pull bug with geometry=direction-periodic
commit
|
commitdiff
|
tree
|
snapshot
2018-03-13
Berk Hess
Add AWH fixes to release notes
commit
|
commitdiff
|
tree
|
snapshot
2018-03-13
Berk Hess
Fix AWH ensemble checkpointing
commit
|
commitdiff
|
tree
|
snapshot
2018-03-13
Berk Hess
Fix AWH deconvolution when sharing a bias
commit
|
commitdiff
|
tree
|
snapshot
2018-03-13
Szilárd Páll
Fix clang 6.0 with CUDA 9.0
commit
|
commitdiff
|
tree
|
snapshot
2018-03-12
Mark Abraham
Test gcc-6 and cuda-9.0
commit
|
commitdiff
|
tree
|
snapshot
2018-03-09
Berk Hess
Correct pdb2gmx -missing option
commit
|
commitdiff
|
tree
|
snapshot
2018-03-06
Szilárd Páll
Extend "Finding out how to run mdrun better" section
commit
|
commitdiff
|
tree
|
snapshot
2018-03-06
Mark Abraham
Fixed dvdlambda for SHAKE + FE
commit
|
commitdiff
|
tree
|
snapshot
2018-03-06
Berk Hess
Make multi-atom TPI reproducible
commit
|
commitdiff
|
tree
|
snapshot
2018-03-05
Viveca Lindahl
Add checks for non-null log file pointer in AWH
commit
|
commitdiff
|
tree
|
snapshot
2018-03-05
Berk Hess
Work around gcc bug with group kernel tables
commit
|
commitdiff
|
tree
|
snapshot
2018-03-05
Szilárd Páll
Add to the contributor section
commit
|
commitdiff
|
tree
|
snapshot
2018-03-02
Berk Hess
Fix AWH bias-sharing with parallel simulation
commit
|
commitdiff
|
tree
|
snapshot
2018-03-01
Berk Hess
Detect AMD SMT topology
commit
|
commitdiff
|
tree
|
snapshot
2018-03-01
Berk Hess
Fix mdrun multisim with separate PME ranks
commit
|
commitdiff
|
tree
|
snapshot
2018-02-27
Mark Abraham
Fix GPU utils test
commit
|
commitdiff
|
tree
|
snapshot
2018-02-26
Mark Abraham
Permit define .mdp field to assign values
commit
|
commitdiff
|
tree
|
snapshot
2018-02-26
Mark Abraham
Organize for recording 2016-era release notes and add...
commit
|
commitdiff
|
tree
|
snapshot
2018-02-23
Berk Hess
Fix md integrator with Nose-Hoover coupling
commit
|
commitdiff
|
tree
|
snapshot
2018-02-21
Szilárd Páll
Switch pre-submit CUDA 8.0 test to 9.0
commit
|
commitdiff
|
tree
|
snapshot
2018-02-20
Szilárd Páll
Avoid aborting mdrun when GPU sanity check detects...
commit
|
commitdiff
|
tree
|
snapshot
2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
|
snapshot
2018-02-16
Mark Abraham
Bumped patch version for next release
commit
|
commitdiff
|
tree
|
snapshot
2018-02-16
Berk Hess
Correct multisim MPI barrier
commit
|
commitdiff
|
tree
|
snapshot
2018-02-16
Aleksei Iupinov
Fix PME for large systems with Fermi GPUs
commit
|
commitdiff
|
tree
|
snapshot
2018-02-16
Mark Abraham
Version 2016.5
commit
|
commitdiff
|
tree
|
snapshot
2018-02-15
Aleksei Iupinov
Add the missing comma in the quote
commit
|
commitdiff
|
tree
|
snapshot
2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
|
snapshot
2018-02-14
Berk Hess
Fix range bug in add_selection_groups in tngio.cpp
commit
|
commitdiff
|
tree
|
snapshot
2018-02-14
Mark Abraham
Fix bug in checkpoint error checking
commit
|
commitdiff
|
tree
|
snapshot
2018-02-14
Berk Hess
Fix grompp net charge check
commit
|
commitdiff
|
tree
|
snapshot
2018-02-14
Berk Hess
Fix grompp net charge check
commit
|
commitdiff
|
tree
|
snapshot
2018-02-14
Mark Abraham
Prepare release notes for 2018.1
commit
|
commitdiff
|
tree
|
snapshot
2018-02-13
Mark Abraham
Use death test only when supported
commit
|
commitdiff
|
tree
|
snapshot
2018-02-08
Mark Abraham
Use more portable python shebangs
commit
|
commitdiff
|
tree
|
snapshot
2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
commit
|
commitdiff
|
tree
|
snapshot
2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
commit
|
commitdiff
|
tree
|
snapshot
2018-02-08
Berk Hess
Use SIMD bondeds without perturbed interactions
commit
|
commitdiff
|
tree
|
snapshot
2018-02-08
Berk Hess
Allow bonds with distance=0
commit
|
commitdiff
|
tree
|
snapshot
next