biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Move responsibility for bonded threading decomposition
2018-05-24
Mark Abraham
Move responsibility for bonded threading decomposition
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Change nbs in nbv to std::unique
commit
|
commitdiff
|
tree
2018-05-24
Berk Hess
Convert gmx_domdec_master_t to C++
commit
|
commitdiff
|
tree
2018-05-18
Berk Hess
Clean up in nbnxn_grid.cpp
commit
|
commitdiff
|
tree
2018-05-15
Berk Hess
Clean up PME domain count passing
commit
|
commitdiff
|
tree
2018-05-03
Berk Hess
Enable SIMD version of update
commit
|
commitdiff
|
tree
2018-04-24
Berk Hess
Fix indexing issue in the pull code
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Change warninp filenm to std::string
commit
|
commitdiff
|
tree
2018-04-03
Berk Hess
Do not calculate COM for pull group 0
commit
|
commitdiff
|
tree
2018-03-20
Berk Hess
Fix gmx dump AWH formatting issue
commit
|
commitdiff
|
tree
2018-03-20
Aleksei Iupinov
Clarify the mdrun GPU options docs
commit
|
commitdiff
|
tree
2018-03-16
Aleksei Iupinov
Restore the lost mc_temp check in grompp
commit
|
commitdiff
|
tree
2018-03-15
Berk Hess
Fix virial with external pull potential and MPI
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix COM pulling with external potential with #ranks>32
commit
|
commitdiff
|
tree
2018-03-14
Berk Hess
Fix pull bug with geometry=direction-periodic
commit
|
commitdiff
|
tree
2018-03-07
Berk Hess
Fix memory leak in PME
commit
|
commitdiff
|
tree
2018-03-05
Berk Hess
Work around gcc bug with group kernel tables
commit
|
commitdiff
|
tree
2018-03-05
Berk Hess
Leave nullptr opt in t_filenm
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix cppcheck warning
commit
|
commitdiff
|
tree
2018-03-02
Berk Hess
Fix AWH bias-sharing with parallel simulation
commit
|
commitdiff
|
tree
2018-03-01
Berk Hess
Fix mdrun multisim with separate PME ranks
commit
|
commitdiff
|
tree
2018-02-22
Berk Hess
Simplify mdrun tMPI thread spawning
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
Remove cycle suppression
commit
|
commitdiff
|
tree
2018-02-19
Mark Abraham
Disallowed change of ensemble for checkpoint restart
commit
|
commitdiff
|
tree
2018-02-14
Mark Abraham
Fix bug in checkpoint error checking
commit
|
commitdiff
|
tree
2018-02-12
Szilárd Páll
Remove single/multi compilation unit switching logic
commit
|
commitdiff
|
tree
2018-02-12
Szilárd Páll
Remove texture reference support in the CUDA
commit
|
commitdiff
|
tree
2018-02-08
Berk Hess
Allow bonds with distance=0
commit
|
commitdiff
|
tree
2018-02-06
Aleksei Iupinov
Only setup Ewald in the generic group kernel if it...
commit
|
commitdiff
|
tree
2018-02-05
Berk Hess
Set cutoff modifiers in forcerec
commit
|
commitdiff
|
tree
2018-02-05
Berk Hess
Fix assertion failure in TPI
commit
|
commitdiff
|
tree
2018-01-30
Mark Abraham
Replace macros for multi-sim
commit
|
commitdiff
|
tree
2018-01-18
Aleksei Iupinov
Got rid of manual memory management in the PME overlap...
commit
|
commitdiff
|
tree
2018-01-18
Aleksei Iupinov
Re-enable multi-rank PME tests (with the file race...
commit
|
commitdiff
|
tree
2018-01-18
Berk Hess
Add check in grompp to avoid assertion failure
commit
|
commitdiff
|
tree
2018-01-17
Berk Hess
Replace stderr prints in filenm.cpp by asserts
commit
|
commitdiff
|
tree
2018-01-16
Berk Hess
Remove tumbling ice-cube warning with SD
commit
|
commitdiff
|
tree
2018-01-12
Szilárd Páll
Call GPU profiler reset on separate PME ranks
commit
|
commitdiff
|
tree
2018-01-09
Berk Hess
Reword CPU/GPU imbalance notes
commit
|
commitdiff
|
tree
2018-01-09
Mark Abraham
Deactivate autoselect of PME on GPU on separate rank
commit
|
commitdiff
|
tree
2018-01-08
Berk Hess
Fix triclinic domain decomposition bug
commit
|
commitdiff
|
tree
2017-12-19
Berk Hess
Make acceleration correction VCM mode work
commit
|
commitdiff
|
tree
2017-12-14
Berk Hess
Require -ntmpi with setting -ntomp with GPUs
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
Disallow combination of PME-user and verlet cutoff
commit
|
commitdiff
|
tree
2017-12-06
Aleksei Iupinov
Provide dummy initialization to silence a warning
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Fix pme gather in double with AVX(2)_128
commit
|
commitdiff
|
tree
2017-12-04
Aleksei Iupinov
Reformulate PME solving tests tolerances
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Merge "Merge branch release-2016 into release-2018...
commit
|
commitdiff
|
tree
2017-12-04
Berk Hess
Fixed initial temperature reporting
commit
|
commitdiff
|
tree
2017-12-04
Mark Abraham
Fix unused variables in CPU pruning kernels
commit
|
commitdiff
|
tree
2017-11-30
Viveca Lindahl
Correct AWH input file name in documentation
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Update documention of Nose-Hoover output
commit
|
commitdiff
|
tree
2017-11-28
Berk Hess
Extend grompp missing energy term message
commit
|
commitdiff
|
tree
2017-11-27
Berk Hess
Fix PME GPU with walls
commit
|
commitdiff
|
tree
2017-11-25
Berk Hess
Fix compiler warning without MPI
commit
|
commitdiff
|
tree
2017-11-24
Berk Hess
Speed up nbnxn buffer clearing
commit
|
commitdiff
|
tree
2017-11-23
Berk Hess
Update note in manual on SD
commit
|
commitdiff
|
tree
2017-11-23
Berk Hess
Correct PME GPU timing naming
commit
|
commitdiff
|
tree
2017-11-21
Mark Abraham
Use much less PaddedRVecVector and more ArrayRef of...
commit
|
commitdiff
|
tree
2017-11-10
Berk Hess
Fix genion charge summation accuracy
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
Rename load1DualHsimd to loadU1DualHsimd
commit
|
commitdiff
|
tree
2017-11-10
Roland Schulz
AVX: Improve load1DualHsimd
commit
|
commitdiff
|
tree
2017-11-02
Berk Hess
Fix Ekin at step 0 with COM removal
commit
|
commitdiff
|
tree
2017-11-02
Berk Hess
Add missing Ewald correction for pme-user
commit
|
commitdiff
|
tree
2017-10-30
Mark Abraham
Fix and update hw_info
commit
|
commitdiff
|
tree
2017-10-29
Berk Hess
Remove incorrect comment for CHARMM tips3p
commit
|
commitdiff
|
tree
2017-10-26
Szilárd Páll
Reorganize PME GPU launch
commit
|
commitdiff
|
tree
2017-10-24
Berk Hess
Fix gmx check for tprs with different #atoms
commit
|
commitdiff
|
tree
2017-10-24
Aleksei Iupinov
Move commrec duty checking into simple getters
commit
|
commitdiff
|
tree
2017-10-23
Berk Hess
Fix incorrect dV/dlambda for walls
commit
|
commitdiff
|
tree
2017-10-23
David van der Spoel
Split off the NMR related analyses from gmx energy.
commit
|
commitdiff
|
tree
2017-10-21
Berk Hess
Merge "Merge branch release-2016"
commit
|
commitdiff
|
tree
2017-10-18
Berk Hess
Made CUDA PME texture reference conditional
commit
|
commitdiff
|
tree
2017-10-13
Roland Schulz
Replace all ConstArrayRef with ArrayRef<const T>
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lundborg
Do not include headers related to ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-13
Mark Abraham
Fix cpuinfo on clang + non-x86
commit
|
commitdiff
|
tree
2017-10-12
Aleksei Iupinov
Revert "Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT...
commit
|
commitdiff
|
tree
2017-10-12
Berk Hess
Simplify virial handling
commit
|
commitdiff
|
tree
2017-10-06
Berk Hess
Fix max_size() in allocator.h
commit
|
commitdiff
|
tree
2017-10-05
Szilárd Páll
Refactor scaled box handling for PME/Ewald
commit
|
commitdiff
|
tree
2017-10-05
Mark Abraham
Continue removing -nb gpu_cpu
commit
|
commitdiff
|
tree
2017-10-04
Roland Schulz
Allow non-const access for const ArrayRef
commit
|
commitdiff
|
tree
2017-10-04
Berk Hess
Remove a force buffer argument from IForceProvider
commit
|
commitdiff
|
tree
2017-10-03
Aleksei Iupinov
Template/move CUDA texture cleanup code from NB CUDA...
commit
|
commitdiff
|
tree
2017-09-28
Szilárd Páll
Correct misplaced CUDA timing event record
commit
|
commitdiff
|
tree
2017-09-28
tomaskubar
QM/MM: remove optimization and trans. state search
commit
|
commitdiff
|
tree
2017-09-26
Szilárd Páll
Rename GPU launch/wait cycle counters
commit
|
commitdiff
|
tree
2017-09-23
Berk Hess
Fix grompp with Andersen massive and no COM removal
commit
|
commitdiff
|
tree
2017-09-20
Berk Hess
Change nbnxn indexing to templates
commit
|
commitdiff
|
tree
2017-09-18
Aleksei Iupinov
Skip GPU reallocation of an empty non-local pairlist
commit
|
commitdiff
|
tree
2017-09-18
Szilárd Páll
Minor refactoring of CUDA non-bonded kernels
commit
|
commitdiff
|
tree
2017-09-14
Berk Hess
Fix nbnxn SIMD 2xNN PME tabulated kernel
commit
|
commitdiff
|
tree
2017-09-12
Szilárd Páll
Merge branch 'release-2016'
commit
|
commitdiff
|
tree
2017-09-07
Berk Hess
Fix FEP state with rerun
commit
|
commitdiff
|
tree
2017-09-01
Berk Hess
Fix mdrun -nb option pointer
commit
|
commitdiff
|
tree
2017-08-29
Aleksei Iupinov
Fix typo
commit
|
commitdiff
|
tree
2017-08-29
Szilárd Páll
Avoid division by zero is pruning part calculation
commit
|
commitdiff
|
tree
2017-08-29
Aleksei Iupinov
Adjust PME LJ solver test input coefficient
commit
|
commitdiff
|
tree
2017-08-23
Mark Abraham
Stopped checkpoint influencing parallelism setup
commit
|
commitdiff
|
tree
2017-08-12
Berk Hess
Remove loop over all atoms in init_mdatoms
commit
|
commitdiff
|
tree
next