biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅ next
Merge branch release-2020 into master
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
mimic.cpp
2020-03-04
Paul Bauer
Merge branch release-2020 into master
blob
|
commitdiff
|
raw
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
blob
|
commitdiff
|
raw
|
diff to current
2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
blob
|
commitdiff
|
raw
|
diff to current
2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
blob
|
commitdiff
|
raw
|
diff to current
2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
blob
|
commitdiff
|
raw
|
diff to current
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
blob
|
commitdiff
|
raw
|
diff to current
2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
blob
|
commitdiff
|
raw
|
diff to current
2020-01-09
Mark Abraham
Clean up ewald module internals
blob
|
commitdiff
|
raw
|
diff to current
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
blob
|
commitdiff
|
raw
|
diff to current
2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
blob
|
commitdiff
|
raw
|
diff to current
2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
blob
|
commitdiff
|
raw
|
diff to current
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
blob
|
commitdiff
|
raw
|
diff to current
2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
blob
|
commitdiff
|
raw
|
diff to current
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
blob
|
commitdiff
|
raw
|
diff to current
2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
blob
|
commitdiff
|
raw
|
diff to current
2019-11-07
Paul Bauer
Apply clang-format to source tree
blob
|
commitdiff
|
raw
|
diff to current
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
blob
|
commitdiff
|
raw
|
diff to current
2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
blob
|
commitdiff
|
raw
|
diff to current
2019-09-24
Paul Bauer
Merge branch release-2019 into master
blob
|
commitdiff
|
raw
|
diff to current
2019-09-18
Szilárd Páll
Set up workload data structures
blob
|
commitdiff
|
raw
|
diff to current
2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
blob
|
commitdiff
|
raw
|
diff to current
2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
blob
|
commitdiff
|
raw
|
diff to current
2019-09-06
Christian Blau
Adding energy output field for density fitting
blob
|
commitdiff
|
raw
|
diff to current
2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
blob
|
commitdiff
|
raw
|
diff to current
2019-09-01
Christian Blau
Add checkpointing for MdModules
blob
|
commitdiff
|
raw
|
diff to current
2019-08-22
Mark Abraham
Merge branch release-2019
blob
|
commitdiff
|
raw
|
diff to current
2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
blob
|
commitdiff
|
raw
|
diff to current
2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
blob
|
commitdiff
|
raw
|
diff to current
2019-08-01
Paul Bauer
Merge release-2019 into master
blob
|
commitdiff
|
raw
|
diff to current
2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
blob
|
commitdiff
|
raw
|
diff to current
2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
blob
|
commitdiff
|
raw
|
diff to current
2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
blob
|
commitdiff
|
raw
|
diff to current
2019-07-29
Berk Hess
Add initialization to t_nrnb
blob
|
commitdiff
|
raw
|
diff to current
2019-07-11
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
blob
|
commitdiff
|
raw
|
diff to current
2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
blob
|
commitdiff
|
raw
|
diff to current
2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
blob
|
commitdiff
|
raw
|
diff to current
2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2019-05-25
Pascal Merz
Rename Integrator class
blob
|
commitdiff
|
raw
|
diff to current
2019-05-24
Artem Zhmurov
Clarify the EnergyOutput III
blob
|
commitdiff
|
raw
|
diff to current
2019-05-24
Artem Zhmurov
Clarify the EnergyOutput II
blob
|
commitdiff
|
raw
|
diff to current
2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
blob
|
commitdiff
|
raw
|
diff to current
2019-05-22
Mark Abraham
Move functionality to mdrunutility
blob
|
commitdiff
|
raw
|
diff to current
2019-04-18
Mark Abraham
Move pull work struct out of inputrec
blob
|
commitdiff
|
raw
|
diff to current
2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
blob
|
commitdiff
|
raw
|
diff to current
2019-04-17
Berk Hess
Remove group scheme search code
blob
|
commitdiff
|
raw
|
diff to current
2019-04-17
Prashanth Kanduri
Move shellfc code to the mdrun module
blob
|
commitdiff
|
raw
|
diff to current
2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
blob
|
commitdiff
|
raw
|
diff to current
2019-04-10
Mark Abraham
Reform IMD module
blob
|
commitdiff
|
raw
|
diff to current
2019-04-03
Mark Abraham
Initial deactivation of group scheme.
blob
|
commitdiff
|
raw
|
diff to current
2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
blob
|
commitdiff
|
raw
|
diff to current
2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
blob
|
commitdiff
|
raw
|
diff to current
2019-03-27
Prashanth Kanduri
Move stat function declarations to a new stat.h
blob
|
commitdiff
|
raw
|
diff to current
2019-03-20
Mark Abraham
Improve mimic module
blob
|
commitdiff
|
raw
|
diff to current
2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
blob
|
commitdiff
|
raw
|
diff to current
2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
blob
|
commitdiff
|
raw
|
diff to current
2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
blob
|
commitdiff
|
raw
|
diff to current
2019-03-02
Mark Abraham
Merge branch release-2019
blob
|
commitdiff
|
raw
|
diff to current
2019-02-25
Mark Abraham
Move code out of sim_util.cpp
blob
|
commitdiff
|
raw
|
diff to current
2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
blob
|
commitdiff
|
raw
|
diff to current
2019-02-20
Berk Hess
Refactor DLB region handling
blob
|
commitdiff
|
raw
|
diff to current
2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
blob
|
commitdiff
|
raw
|
diff to current
2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
blob
|
commitdiff
|
raw
|
diff to current
2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
blob
|
commitdiff
|
raw
|
diff to current
2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
blob
|
commitdiff
|
raw
|
diff to current
2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
blob
|
commitdiff
|
raw
|
diff to current
2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
blob
|
commitdiff
|
raw
|
diff to current
2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2019-01-23
Roland Schulz
Merge release-2019 into master
blob
|
commitdiff
|
raw
|
diff to current
2019-01-23
Roland Schulz
Merge release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2019-01-22
Mark Abraham
Remove init_md and improve init_em
blob
|
commitdiff
|
raw
|
diff to current
2019-01-07
Kevin Boyd
Clean up ekind struct
blob
|
commitdiff
|
raw
|
diff to current
2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
blob
|
commitdiff
|
raw
|
diff to current
2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
blob
|
commitdiff
|
raw
|
diff to current
2018-12-18
Szilárd Páll
Merge release-2019 branch into master
blob
|
commitdiff
|
raw
|
diff to current
2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2018-11-22
Mark Abraham
Introduce PpForceWorkload
blob
|
commitdiff
|
raw
|
diff to current
2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
blob
|
commitdiff
|
raw
|
diff to current
2018-11-16
Roland Schulz
Merge release-2019 into master
blob
|
commitdiff
|
raw
|
diff to current
2018-11-11
Viacheslav Bolnykh
Fixing segfault in parallel MiMiC QM/MM runs
blob
|
commitdiff
|
raw
|
diff to current
2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
blob
|
commitdiff
|
raw
|
diff to current
2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
blob
|
commitdiff
|
raw
|
diff to current
2018-10-13
Viacheslav Bolnykh
Updated name of intemolecular exclusions function
blob
|
commitdiff
|
raw
|
diff to current
2018-10-12
Viacheslav Bolnykh
Implemented QM/MM workflow inside core GROMACS
blob
|
commitdiff
|
raw
|
diff to current
biod.pnpi.spb.ru / alexxy / gromacs.git / history