biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Fix nightly build
2019-09-10
Paul Bauer
Fix nightly build
commit
|
commitdiff
|
tree
2019-09-10
Szilárd Páll
Use thread-MPI in the gpucomm matrix
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Coordinate Propagators
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
StatePropagatorData: Introduced const box accessor...
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Add trivial const qualifiers to shellfc and EnergyOutput
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Constraint element for the modular simulator
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Páll
Pass gmx::ForceFlags to CPU nbnxm dispatch code
commit
|
commitdiff
|
tree
2019-09-09
Szilárd Páll
Pass the new gmx::ForceFlags to the nbnxm module
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Remove incorrect check with rf-zero
commit
|
commitdiff
|
tree
2019-09-09
Pascal Merz
Domain decomposition and PME load balancing for modular...
commit
|
commitdiff
|
tree
2019-09-09
Christian Blau
Relative entropy as density similarity measure
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
Add gmx convert-trj
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Rename DDSetup to DDGridSetup
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Clean up PME rank variables
commit
|
commitdiff
|
tree
2019-09-09
Berk Hess
Refactor init_domain_decomposition()
commit
|
commitdiff
|
tree
2019-09-07
Pascal Merz
Make pme_loadbal_do() independent of t_state
commit
|
commitdiff
|
tree
2019-09-07
Pascal Merz
ForceElement and ShellFCElement for the modular simulator
commit
|
commitdiff
|
tree
2019-09-06
Szilárd Páll
Add gpuupdate and gpucomm OnDemand tokens
commit
|
commitdiff
|
tree
2019-09-06
Berk Hess
Extract getting of DDRankSetup
commit
|
commitdiff
|
tree
2019-09-06
Berk Hess
Add PP grid info to DDRankSetup
commit
|
commitdiff
|
tree
2019-09-05
Mark Abraham
Update mdrun test comparison infrastructure
commit
|
commitdiff
|
tree
2019-09-05
Pascal Merz
Rename MicroState to StatePropagatorData for modular...
commit
|
commitdiff
|
tree
2019-09-05
Christian Blau
Add reference density file option to densityfitting
commit
|
commitdiff
|
tree
2019-09-05
Berk Hess
Split off getting of the DD setup
commit
|
commitdiff
|
tree
2019-09-04
Szilárd Páll
Bump ARM HPC toolchain in post-submit to v19.3
commit
|
commitdiff
|
tree
2019-09-04
Szilárd Páll
Add back a clang-tidy exception
commit
|
commitdiff
|
tree
2019-09-04
Christian Blau
Read mrc file using file name
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Move update grouping to DDSystemInfo
commit
|
commitdiff
|
tree
2019-09-04
Magnus Lundborg
Inline functions of calculations of FE interaction...
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Change DD pme force buffer to std::vector
commit
|
commitdiff
|
tree
2019-09-04
Berk Hess
Initialize all members of gmx_domdec_t
commit
|
commitdiff
|
tree
2019-09-03
M. Eric Irrgang
Python wrapping code for gmxapi mdrun bindings.
commit
|
commitdiff
|
tree
2019-09-03
Pascal Merz
Introduce energy element for modular simulator
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Simplify energy-file comparisons in tests
commit
|
commitdiff
|
tree
2019-09-03
Artem Zhmurov
Add Parrinello-Rahman pressure coupling to CUDA Leap...
commit
|
commitdiff
|
tree
2019-09-02
Berk Hess
Only use fshift when needed
commit
|
commitdiff
|
tree
2019-09-01
Christian Blau
Add checkpointing for MdModules
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
LocalAtomSet construction with vectors of gmx::index
commit
|
commitdiff
|
tree
2019-08-30
M. Eric Irrgang
Import base code for Python-driven simulation from...
commit
|
commitdiff
|
tree
2019-08-30
Magnus Lundborg
Changed some variables from SCReal to real in FE kernel.
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
Implementing the density fitting force provider
commit
|
commitdiff
|
tree
2019-08-29
Mark Abraham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Pascal Merz
Introduce signallers for modular integrator
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Fix return value
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix integration issues
commit
|
commitdiff
|
tree
2019-08-28
Pascal Merz
Introduce the main modular simulator interfaces and...
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change tolerance for normal mode tests
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Add clang-tidy nightly test with SIMD + OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Move nonbonded GPU wait timing into the GPU module
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add integration tests for exact restarts
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add density fitting parameters
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Access to GaussTransform3D data
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add index group option to density fitting
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove section checking api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove installed headers from CMake
commit
|
commitdiff
|
tree
2019-08-26
Artem Zhmurov
Add temperature coupling to CUDA Leap-Frog integrator
commit
|
commitdiff
|
tree
2019-08-26
M. Eric Irrgang
Move gmxapicompat TPR tools to libgmxapi.
commit
|
commitdiff
|
tree
2019-08-26
M. Eric Irrgang
Reduce artificial header dependencies in restraint...
commit
|
commitdiff
|
tree
2019-08-26
Christian Blau
Activation of density fitting and move of module notifications
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
clang-tidy 8 fixes for the GPU host code-path
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
Further fixes for clang-tidy clang version 8
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
Removes checker for installed files
commit
|
commitdiff
|
tree
2019-08-23
Szilárd Páll
Fix clang-tidy warnings in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge branch release-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improve clang-analyzer build time
commit
|
commitdiff
|
tree
2019-08-22
M. Eric Irrgang
C++ code and Python bindings for TPR parameter read...
commit
|
commitdiff
|
tree
2019-08-22
Berk Hess
Fix perturbed bonded bug
commit
|
commitdiff
|
tree
2019-08-21
M. Eric Irrgang
Enable GMXAPI by default.
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Merge two dihedral functions
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avoid using GMX_SIMD macros to detect _mm_pause()
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Make bonded virial computation conditional
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Switch to ARM HPC toolchain v19.2 in post-submit
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_matrix, t_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_psdata
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Work around clang CUDA device code codegen bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd Páll
Fix sim_util.cpp copyright header
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Update testing matrices and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbnxm/grid.h depending on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Szilárd Páll
Fix OpenCL gather reduction
commit
|
commitdiff
|
tree
2019-08-14
Christian Blau
Info class to name and generate the densityfitting...
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-14
M. Eric Irrgang
Add initial .clang-format file.
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Fix icc 19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M. Eric Irrgang
Introduce Context requirement.
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abraham
Fix ocl_kernel target
commit
|
commitdiff
|
tree
2019-08-12
Pascal Merz
Use new setenv function for energyoutput test
commit
|
commitdiff
|
tree
2019-08-12
M. Eric Irrgang
Separate out some abstract base classes.
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Prepare Update and Constraints for Domain Decomposition
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Refactoring of the SETTLE tests
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
SIMD acceleration for F_FOURDIHS and F_PIDIHS
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix estimate of the size of a j list
commit
|
commitdiff
|
tree
2019-08-08
M. Eric Irrgang
Add gmxapi_pytest custom target to CMake `check` target.
commit
|
commitdiff
|
tree
2019-08-08
M. Eric Irrgang
Allow gmxapi Python package tests to be run from GROMACS...
commit
|
commitdiff
|
tree
2019-08-08
Christian Blau
Harmonize mrc density format extents with rest of code.
commit
|
commitdiff
|
tree
2019-08-08
M. Eric Irrgang
Reenable gtest_main target.
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop testing ICC on Windows
commit
|
commitdiff
|
tree
next