biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Update src/regressiontests URLs to https
[alexxy/gromacs.git]
/
src
/
2021-01-05
Kevin Boyd
Fix broken random seed generation.
tree
|
commitdiff
2021-01-05
Christian Blau
Fix copyright year
tree
|
commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
tree
|
commitdiff
2020-12-14
Paul Bauer
Fix pull group index handling
tree
|
commitdiff
2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
tree
|
commitdiff
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
tree
|
commitdiff
2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
tree
|
commitdiff
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
tree
|
commitdiff
2020-11-26
Berk Hess
Fix pull fatal error message
tree
|
commitdiff
2020-11-24
Paul Bauer
Fix gmx h2order -d option
tree
|
commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
tree
|
commitdiff
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
tree
|
commitdiff
2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
tree
|
commitdiff
2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
tree
|
commitdiff
2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
tree
|
commitdiff
2020-10-22
Artem Zhmurov
Use and properly initialize PRNG when hardware random...
tree
|
commitdiff
2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
tree
|
commitdiff
2020-10-21
Christian Blau
Ensure that gmx covar does not access indices out of...
tree
|
commitdiff
2020-10-13
Paul Bauer
Fix missing copyright and release notes
tree
|
commitdiff
2020-10-13
Christian Blau
Add missing header in shake to fix mac clang compilation
tree
|
commitdiff
2020-10-07
Paul Bauer
Fix excessive hackblock warning output
tree
|
commitdiff
2020-10-05
Paul Bauer
Fix debug message location
tree
|
commitdiff
2020-10-02
Paul Bauer
Work-around for RDRAND returning -1 on Ryzen
tree
|
commitdiff
2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
tree
|
commitdiff
2020-10-01
Christian Blau
Fix the FEP lambda interpolation
tree
|
commitdiff
2020-09-30
Paul Bauer
Update CI on 2020 branch
tree
|
commitdiff
2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
tree
|
commitdiff
2020-09-29
Artem Zhmurov
Don't use fah_fsync
tree
|
commitdiff
2020-09-28
Berk Hess
Fix dispersion correction table generation
tree
|
commitdiff
2020-09-25
Berk Hess
Fix grompp group handling with frozen system
tree
|
commitdiff
2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
tree
|
commitdiff
2020-09-17
David van der Spoel
Add release notes
tree
|
commitdiff
2020-09-16
Paul Bauer
Break off some tests from mdrun tests
tree
|
commitdiff
2020-09-15
Paul Bauer
Fix missing include for MSVC build
tree
|
commitdiff
2020-09-10
Gilles Gouaillardet
fix check_assign_interactions_atom()
tree
|
commitdiff
2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
tree
|
commitdiff
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
tree
|
commitdiff
2020-08-07
Christian Blau
Fixed the mis-fix
tree
|
commitdiff
2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
tree
|
commitdiff
2020-07-12
Christoph Junghans
CMake: add OpenMP detection to exported target
tree
|
commitdiff
2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
tree
|
commitdiff
2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
tree
|
commitdiff
2020-06-26
Paul Bauer
Make DSSP default path configurable
tree
|
commitdiff
2020-06-22
Berk Hess
Fix tpxio function type update table
tree
|
commitdiff
2020-06-16
Artem Zhmurov
Add missing end-of-line in the GPU update assignment...
tree
|
commitdiff
2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
tree
|
commitdiff
2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
tree
|
commitdiff
2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
tree
|
commitdiff
2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
tree
|
commitdiff
2020-06-05
Artem Zhmurov
Make a error message less confusing
tree
|
commitdiff
2020-05-07
Berk Hess
Avoid warning during PME tuning
tree
|
commitdiff
2020-05-05
Paul Bauer
Fix copyright
tree
|
commitdiff
2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
tree
|
commitdiff
2020-04-30
Mark Abraham
Fix compiler flag reporting
tree
|
commitdiff
2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
tree
|
commitdiff
2020-04-29
Mark Abraham
Baseline commit
tree
|
commitdiff
2020-04-28
Roland Schulz
Add clang WA
tree
|
commitdiff
2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
tree
|
commitdiff
2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
tree
|
commitdiff
2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
tree
|
commitdiff
2020-04-27
Paul Bauer
Fix warning for return type
tree
|
commitdiff
2020-04-25
Mark Abraham
Move configuration of global headers
tree
|
commitdiff
2020-04-25
Paul Bauer
Fix copyright header
tree
|
commitdiff
2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
tree
|
commitdiff
2020-04-24
Paul Bauer
Fix parallel testing
tree
|
commitdiff
2020-04-23
Mark Abraham
Fix warnings for no-mpi build
tree
|
commitdiff
2020-04-22
Paul Bauer
Copy of CI from master to 2020
tree
|
commitdiff
2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
tree
|
commitdiff
2020-04-08
Kevin Boyd
Fix line overrun in log file
tree
|
commitdiff
2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
tree
|
commitdiff
2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
tree
|
commitdiff
2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
tree
|
commitdiff
2020-03-19
Szilárd Páll
Fix DLB initial state reporting
tree
|
commitdiff
2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
tree
|
commitdiff
2020-03-07
Christoph Junghans
cmake: use libsuffix on gmxapi as well
tree
|
commitdiff
2020-03-04
Alan Gray
Fix seg fault caused by unintended GPU PME coordinate...
tree
|
commitdiff
2020-03-03
Alan Gray
Allow PME coordinate send before H2D coordinate transfer
tree
|
commitdiff
2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
tree
|
commitdiff
2020-03-02
Artem Zhmurov
Update the message on whether update and constraints...
tree
|
commitdiff
2020-03-02
Berk Hess
Fix grompp unbound atom check
tree
|
commitdiff
2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
tree
|
commitdiff
2020-03-02
Berk Hess
Fix too small pairlist buffer on Intel GPUs
tree
|
commitdiff
2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
tree
|
commitdiff
2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
tree
|
commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
tree
|
commitdiff
2020-02-28
Paul Bauer
Define all CPU NB kernels
tree
|
commitdiff
2020-02-28
Jonathan Vincent
Moves call to choose best performaing kernels to pme_gp...
tree
|
commitdiff
2020-02-27
Pascal Merz
Loosen gmxapi stopsignaler test
tree
|
commitdiff
2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
tree
|
commitdiff
2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
tree
|
commitdiff
2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
tree
|
commitdiff
2020-02-26
Szilárd Páll
Avoid mdrun terminate due to GPU sanity check errors
tree
|
commitdiff
2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
tree
|
commitdiff
2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
tree
|
commitdiff
2020-02-25
Szilárd Páll
Improve GPU update tasks assignment consistency
tree
|
commitdiff
2020-02-25
Paul Bauer
Avoid integer overflow in dispersion correction
tree
|
commitdiff
2020-02-25
Paul Bauer
Revert "Expose vsite counting"
tree
|
commitdiff
2020-02-22
David van der Spoel
Fixed bug in gmx disre due to inconsistency in input.
tree
|
commitdiff
2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
tree
|
commitdiff
2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
tree
|
commitdiff
next