biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Allow GMX_OCL_DEBUG for any vendor
2018-06-24
Roland Schulz
Allow GMX_OCL_DEBUG for any vendor
commit
|
commitdiff
|
tree
2018-06-14
Aleksei Iupinov
Ensure PME with OpenCL does not attempt to pin
commit
|
commitdiff
|
tree
2018-06-14
Berk Hess
Introduced DDAtomRanges class
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Call Constraints::setConstraints with other setup code
commit
|
commitdiff
|
tree
2018-06-13
Berk Hess
Remove LINCS prints to log file
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use initializer lists for Lincs and Task
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Use more containers and views for constraints code
commit
|
commitdiff
|
tree
2018-06-13
Berk Hess
Partial conversion of gmx_domdec_t to C++
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Bump lmfit support to version 7
commit
|
commitdiff
|
tree
2018-06-07
Aleksei Iupinov
Compile most of PME GPU host code with OpenCL
commit
|
commitdiff
|
tree
2018-06-06
Berk Hess
Clean up make_at2con
commit
|
commitdiff
|
tree
2018-06-06
Mark Abraham
Move IMD initialization and fuse DD setup
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Make proper BoxDeformation class
commit
|
commitdiff
|
tree
2018-06-05
Berk Hess
Make nbnxn_grid_t counts and sizes arrays
commit
|
commitdiff
|
tree
2018-06-05
Mark Abraham
Make Constraints a proper class
commit
|
commitdiff
|
tree
2018-06-04
Mark Abraham
Update Awh initialization and lifetime management
commit
|
commitdiff
|
tree
2018-06-04
Szilárd Páll
Fix timing of clFFT kernels
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundborg
Write lambdas and box to TNG at correct intervals
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cosmetic fixes to mdp documentation
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Merge pme.cu into pme-gpu-internal.cpp
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Move pme-timings.cu to pme-gpu-timings.cpp
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Prefer linking to system clFFT rather than bundled one
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Move the PmeGpuSpecific structure into pme-gpu-types...
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Added the bundled clFFT into OpenCL builds
commit
|
commitdiff
|
tree
2018-05-31
Aleksei Iupinov
Gather the PME GPU constants/macros in a single header
commit
|
commitdiff
|
tree
2018-05-28
Aleksei Iupinov
Support persistent device context-derived data in PME...
commit
|
commitdiff
|
tree
2018-05-25
Mark Abraham
Clean up force.h and its use
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Remove bDomDec from t_forcerec
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Fix grompp bug with blocks of same molecules
commit
|
commitdiff
|
tree
2018-05-24
Mark Abraham
Reform Ewald-module cmake handling
commit
|
commitdiff
|
tree
2018-05-23
Roland Schulz
Rename GMX_OCL_CLUSTER_SIZE to GMX_OCL_NB_CLUSTER_SIZE
commit
|
commitdiff
|
tree
2018-05-23
Berk Hess
Split off collect.cpp from domdec.cpp
commit
|
commitdiff
|
tree
2018-05-23
Berk Hess
Convert nbnxn_search to C++
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Change nbnxn grid reallocation
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use std::vector in nbnxn_search_t
commit
|
commitdiff
|
tree
2018-05-22
Berk Hess
Use std::vector in nbnxn_grid_t
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic documentation changes
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Minor fixes to mdrun performance documentation
commit
|
commitdiff
|
tree
2018-05-18
Aleksei Iupinov
prepareGpuKernelArguments() and launchGpuKernel() are...
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Split off domdec distribution and cellsizes
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Split atom redistribution off from domdec.cpp
commit
|
commitdiff
|
tree
2018-05-17
Berk Hess
Remove commrec from set_ddbox()
commit
|
commitdiff
|
tree
2018-05-15
Roland Schulz
Use same OpenCL kernel for different Vendors
commit
|
commitdiff
|
tree
2018-05-10
Carsten Kutzner
Introduce helper classes for force provider input and...
commit
|
commitdiff
|
tree
2018-05-04
Paul Bauer
Fix md -cpi -noappend
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
Merge "Merge branch release-2018"
commit
|
commitdiff
|
tree
2018-05-04
Mark Abraham
More const correctness
commit
|
commitdiff
|
tree
2018-05-03
Mark Abraham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-05-02
Roland Schulz
Enable uncrustify for OpenCL
commit
|
commitdiff
|
tree
2018-05-02
Roland Schulz
Support 4 sized cluster for GPU NBL search
commit
|
commitdiff
|
tree
2018-04-27
Berk Hess
Remove pull MPI code duplication
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Reorganize files for reference manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up analysis chapter in reference manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up special topics section in manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add page breaks in reference manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Split up Interaction functions manual page
commit
|
commitdiff
|
tree
2018-04-25
Mark Abraham
Refactor SD update
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Change image conversion to only be build once
commit
|
commitdiff
|
tree
2018-04-23
Aleksei Iupinov
DeviceBuffer headers are added
commit
|
commitdiff
|
tree
2018-04-23
Szilárd Páll
Fix icc warning in post-submit
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
Add post-submit with ARM HPC Toolchain
commit
|
commitdiff
|
tree
2018-04-21
Szilárd Páll
Tweak PME run mode checks
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Convert manual from LaTeX to Markup
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Second change tracking commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Intermediate commit to track changes to manual
commit
|
commitdiff
|
tree
2018-04-17
Viveca Lindahl
Disallow -skip values <= 0 for gmx trjconv.
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fix legacy topology memory error
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Shift per-step control logic to do_md
commit
|
commitdiff
|
tree
2018-04-17
Mark Abraham
Break apart update_constraints
commit
|
commitdiff
|
tree
2018-04-16
Szilárd Páll
Add post-submit test with hwloc off
commit
|
commitdiff
|
tree
2018-04-16
Berk Hess
Move natoms_mol out of gmx_molblock_t
commit
|
commitdiff
|
tree
2018-04-16
Mark Abraham
Updated mdrun comparison infrastructure
commit
|
commitdiff
|
tree
2018-04-13
Mark Abraham
Clean up constraints code
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
commit
|
commitdiff
|
tree
2018-04-12
Mark Abraham
Reorganize energy evaluation for EM
commit
|
commitdiff
|
tree
2018-04-10
Aleksei Iupinov
Prevent OpenCL timing memory leak
commit
|
commitdiff
|
tree
2018-04-09
Berk Hess
Convert gmx_molblock_t to C++
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Simplified handling of simulation runners
commit
|
commitdiff
|
tree
2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
commit
|
commitdiff
|
tree
2018-04-05
Szilárd Páll
Refactor cj preload in the nonbonded OpenCL kernels
commit
|
commitdiff
|
tree
2018-04-04
Mark Abraham
Quiet checkpoint reading
commit
|
commitdiff
|
tree
2018-04-04
Pascal Merz
Move checkNumberOfBondedInteractions
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Convert gmx_mtop_t to C++
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Remove leftover mention of twin-range scheme
commit
|
commitdiff
|
tree
2018-04-03
Mark Abraham
Merge "Merge branch release-2018"
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Move file opening out of init_pull()
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Tweak/enable icc 18 post-submit tests
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundborg
Improved check of if only forces are computed in do_pairs()
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix cmake Sphinx detection for versions >1.6.4
commit
|
commitdiff
|
tree
2018-03-29
Szilárd Páll
Switch CUDA 9.0/gcc 5 test to CUDA 9.1/gcc 6
commit
|
commitdiff
|
tree
2018-03-29
Berk Hess
Modularize pull_coord_work_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Free more memory in grompp and mdrun
commit
|
commitdiff
|
tree
2018-03-28
Berk Hess
Remove mols from gmx_mtop_t
commit
|
commitdiff
|
tree
2018-03-28
Mark Abraham
Merge branch release-2018
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
Clarified mdp options relating to bonds
commit
|
commitdiff
|
tree
2018-03-27
Mark Abraham
More gcc-8 fixes for POWER
commit
|
commitdiff
|
tree
2018-03-21
David van der Spoel
Renamed entropy.* to thermochemistry.*
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Version 2018.1
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
commit
|
commitdiff
|
tree
2018-03-21
Mark Abraham
Update release notes for 2018.1
commit
|
commitdiff
|
tree
next