biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ shortlog
commit
grep
author
committer
pickaxe
?
search:
re
summary
| shortlog |
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
alexxy/gromacs.git
2017-06-27
Roland Schulz
Merge branch release-2016
commit
|
commitdiff
|
tree
|
snapshot
2017-06-26
Erik Lindahl
Fix ARM NEON simd debug builds
commit
|
commitdiff
|
tree
|
snapshot
2017-06-26
Szilárd Páll
Add ARM_NEON_ASIMD post-submit test
commit
|
commitdiff
|
tree
|
snapshot
2017-06-26
Jiri Kraus
Updated application clock handling on Pascal+ GPUs
commit
|
commitdiff
|
tree
|
snapshot
2017-06-22
Mark Abraham
Consolidated logic for choosing number of thread-MPI...
commit
|
commitdiff
|
tree
|
snapshot
2017-06-22
Mark Abraham
Replace misnamed nbnxn_gpu_acceleration_supported
commit
|
commitdiff
|
tree
|
snapshot
2017-06-22
Mark Abraham
Consolidate and fix logic for mdrun -nb and -gpuid
commit
|
commitdiff
|
tree
|
snapshot
2017-06-21
Szilárd Páll
Re-enable lost DD warning + minor code modernization
commit
|
commitdiff
|
tree
|
snapshot
2017-06-21
Mark Abraham
Reform ngpu variable
commit
|
commitdiff
|
tree
|
snapshot
2017-06-21
Mark Abraham
Remove bUserSetGpuIds field
commit
|
commitdiff
|
tree
|
snapshot
2017-06-20
Szilárd Páll
Re-enable accidentally lost DD warning
commit
|
commitdiff
|
tree
|
snapshot
2017-06-20
Szilárd Páll
Refactoring + clarification of DLB state handling
commit
|
commitdiff
|
tree
|
snapshot
2017-06-17
Berk Hess
Add tolerance to calc_verletbuf test
commit
|
commitdiff
|
tree
|
snapshot
2017-06-16
Carsten Kutzner
Fixed a consistency check in make_edi for flooding
commit
|
commitdiff
|
tree
|
snapshot
2017-06-15
Szilárd Páll
Allow disabling the explicit use of CUDA textures
commit
|
commitdiff
|
tree
|
snapshot
2017-06-14
Mark Abraham
Simplify reporting from init_gpu
commit
|
commitdiff
|
tree
|
snapshot
2017-06-13
Erik Lindahl
More quotes
commit
|
commitdiff
|
tree
|
snapshot
2017-06-12
Berk Hess
Fix null pointer print in DD
commit
|
commitdiff
|
tree
|
snapshot
2017-06-12
Mark Abraham
Move gmx_parse_gpu_id out of checking function
commit
|
commitdiff
|
tree
|
snapshot
2017-06-12
Aleksei Iupinov
Store a physical node communicator in t_commrec
commit
|
commitdiff
|
tree
|
snapshot
2017-06-11
Magnus Lundborg
Updated TNG to version 1.8
commit
|
commitdiff
|
tree
|
snapshot
2017-06-10
Berk Hess
Put replica exchange parameters in a struct
commit
|
commitdiff
|
tree
|
snapshot
2017-06-09
Carsten Kutzner
Moved essential dynamics initialization call into do_md()
commit
|
commitdiff
|
tree
|
snapshot
2017-06-09
Berk Hess
Replace iso by instead of
commit
|
commitdiff
|
tree
|
snapshot
2017-06-09
Carsten Kutzner
Adopt and document implementation policy for MD modules
commit
|
commitdiff
|
tree
|
snapshot
2017-06-08
Berk Hess
Fix COM pull force with SD
commit
|
commitdiff
|
tree
|
snapshot
2017-06-07
Berk Hess
Avoid grompp charge warning with rounding
commit
|
commitdiff
|
tree
|
snapshot
2017-06-07
Vedran Miletić
Document floating-point arithmetic
commit
|
commitdiff
|
tree
|
snapshot
2017-06-07
Vedran Miletić
Expand Performance section of the user guide
commit
|
commitdiff
|
tree
|
snapshot
2017-06-07
Szilárd Páll
Suppress sm_2x deprecation warning with CUDA 8.0
commit
|
commitdiff
|
tree
|
snapshot
2017-06-05
Szilárd Páll
Add CUDA 8.0 + SIMD pre-submit test
commit
|
commitdiff
|
tree
|
snapshot
2017-06-04
Berk Hess
Fix checkpoint reading without energy history
commit
|
commitdiff
|
tree
|
snapshot
2017-06-02
Berk Hess
Fix initial temperature reporting
commit
|
commitdiff
|
tree
|
snapshot
2017-06-02
Szilárd Páll
Add ARM_NEON post-submit test
commit
|
commitdiff
|
tree
|
snapshot
2017-05-31
Mark Abraham
New quote
commit
|
commitdiff
|
tree
|
snapshot
2017-05-30
Mark Abraham
Fix NVML error messages
commit
|
commitdiff
|
tree
|
snapshot
2017-05-29
Jiri Kraus
Update FindNVML to fix #2061
commit
|
commitdiff
|
tree
|
snapshot
2017-05-29
Teemu Murtola
Avoid some incorrect behavior with gmx solvate
commit
|
commitdiff
|
tree
|
snapshot
2017-05-29
Teemu Murtola
Remove pbcutil <-> mdtypes cyclic dependency
commit
|
commitdiff
|
tree
|
snapshot
2017-05-29
Vedran Miletić
Standardize use of |Gromacs| in reST docs
commit
|
commitdiff
|
tree
|
snapshot
2017-05-29
Szilárd Páll
Quotes are cool, typo-free ones are even "cooler"
commit
|
commitdiff
|
tree
|
snapshot
2017-05-27
Berk Hess
Made duplicate atoms in bondeds an error
commit
|
commitdiff
|
tree
|
snapshot
2017-05-27
Mark Abraham
Quotes from Gottingen workshop
commit
|
commitdiff
|
tree
|
snapshot
2017-05-26
Berk Hess
Improve Verlet buffer constraint estimate
commit
|
commitdiff
|
tree
|
snapshot
2017-05-26
Mark Abraham
Test invsixthroot function as intended
commit
|
commitdiff
|
tree
|
snapshot
2017-05-23
Erik Lindahl
Updated cool quotes
commit
|
commitdiff
|
tree
|
snapshot
2017-05-23
Berk Hess
Add conserved quantity for Berendsen P-couple
commit
|
commitdiff
|
tree
|
snapshot
2017-05-23
Szilárd Páll
Add basic doxygen for the Verlet nonbonded module
commit
|
commitdiff
|
tree
|
snapshot
2017-05-23
Berk Hess
Add conserved q. for PR and Berendsen T-couple
commit
|
commitdiff
|
tree
|
snapshot
2017-05-23
Berk Hess
Make DD setup obey PME restrictions
commit
|
commitdiff
|
tree
|
snapshot
2017-05-22
Roland Schulz
Remove TMPI_ATOMICS from config.h
commit
|
commitdiff
|
tree
|
snapshot
2017-05-22
Berk Hess
Introduce ObservablesHistory container
commit
|
commitdiff
|
tree
|
snapshot
2017-05-16
Berk Hess
Fix confout.gro with energy minimization
commit
|
commitdiff
|
tree
|
snapshot
2017-05-15
Mark Abraham
Updated use of compiler specifiers in testing
commit
|
commitdiff
|
tree
|
snapshot
2017-05-15
Mark Abraham
Updated use of gcc-5 specifiers
commit
|
commitdiff
|
tree
|
snapshot
2017-05-15
Mark Abraham
Update clang static analyzer slave to use version 4
commit
|
commitdiff
|
tree
|
snapshot
2017-05-15
Berk Hess
Fix LJPME + switch grompp error
commit
|
commitdiff
|
tree
|
snapshot
2017-05-14
Mark Abraham
Update clang-4
commit
|
commitdiff
|
tree
|
snapshot
2017-05-14
Justin Lemkul
Clarifications to editconf help text.
commit
|
commitdiff
|
tree
|
snapshot
2017-05-14
Justin Lemkul
Clarifications to editconf help text.
commit
|
commitdiff
|
tree
|
snapshot
2017-05-14
Berk Hess
Fix bugs in double Simd4 implementations
commit
|
commitdiff
|
tree
|
snapshot
2017-05-11
Roland Schulz
Remove static-intel from default flags
commit
|
commitdiff
|
tree
|
snapshot
2017-05-11
Teemu Murtola
Generalize command-line test output file checking
commit
|
commitdiff
|
tree
|
snapshot
2017-05-09
Mark Abraham
Fix formatting of MKL cmake docs
commit
|
commitdiff
|
tree
|
snapshot
2017-05-09
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
|
snapshot
2017-05-09
Mark Abraham
Cleaned up memory usage in gmx traj and trjconv
commit
|
commitdiff
|
tree
|
snapshot
2017-05-01
David van der...
Xpm test for gmx clustsize
commit
|
commitdiff
|
tree
|
snapshot
2017-04-29
Carsten Kutzner
Minor header file cleanup in ED, IMD and CompEL modules
commit
|
commitdiff
|
tree
|
snapshot
2017-04-22
M. Eric Irrgang
ignore OS X Finder metadata
commit
|
commitdiff
|
tree
|
snapshot
2017-04-22
M. Eric Irrgang
sort ignored file extensions
commit
|
commitdiff
|
tree
|
snapshot
2017-04-22
M. Eric Irrgang
ignore g++ precompiler header output
commit
|
commitdiff
|
tree
|
snapshot
2017-04-22
Mark Abraham
Clean up memory usage with oenv and xvg writing
commit
|
commitdiff
|
tree
|
snapshot
2017-04-21
Berk Hess
Fix bugs in double AVX(2)_256 Simd4
commit
|
commitdiff
|
tree
|
snapshot
2017-04-19
Carsten Kutzner
Remove unused forward declarations of t_commrec in...
commit
|
commitdiff
|
tree
|
snapshot
2017-04-19
Berk Hess
Fix unused SIMD PME table kernel
commit
|
commitdiff
|
tree
|
snapshot
2017-04-18
Berk Hess
Suppress two compiler warnings
commit
|
commitdiff
|
tree
|
snapshot
2017-04-17
Erik Lindahl
Fixed AVX-512F compiler flags
commit
|
commitdiff
|
tree
|
snapshot
2017-04-17
Mark Abraham
Minor change to GPU compatibility reporting handling
commit
|
commitdiff
|
tree
|
snapshot
2017-04-17
Mark Abraham
Propose a post-submit matrix
commit
|
commitdiff
|
tree
|
snapshot
2017-04-17
Teemu Murtola
Consistent approach for whole-program tests
commit
|
commitdiff
|
tree
|
snapshot
2017-04-11
Teemu Murtola
Improve key-value tree gmx dump support
commit
|
commitdiff
|
tree
|
snapshot
2017-04-10
Vedran Miletić
Really enable avx512 in fftw only for select compilers
commit
|
commitdiff
|
tree
|
snapshot
2017-04-06
Teemu Murtola
Fix memory access issues in gmx solvate
commit
|
commitdiff
|
tree
|
snapshot
2017-04-06
Teemu Murtola
Consistent naming for gmxana tests
commit
|
commitdiff
|
tree
|
snapshot
2017-04-04
Teemu Murtola
Utility functions for formatting string values
commit
|
commitdiff
|
tree
|
snapshot
2017-04-03
Mark Abraham
Remove do_pbc_first
commit
|
commitdiff
|
tree
|
snapshot
2017-03-31
Mark Abraham
Merge branch release-2016
commit
|
commitdiff
|
tree
|
snapshot
2017-03-29
Mark Abraham
Fix parameter description for dihedral_restraints
commit
|
commitdiff
|
tree
|
snapshot
2017-03-29
Szilárd Páll
Refactor CUDA kernel use of tables
commit
|
commitdiff
|
tree
|
snapshot
2017-03-29
Szilárd Páll
Add CUDA util function for constant loads
commit
|
commitdiff
|
tree
|
snapshot
2017-03-25
Szilárd Páll
Conditional tweak in the nonbonded GPU kernels
commit
|
commitdiff
|
tree
|
snapshot
2017-03-22
Mark Abraham
Add section to user guide for managing simulations
commit
|
commitdiff
|
tree
|
snapshot
2017-03-19
Erik Lindahl
Use OpenMP up to 16 threads with AMD Ryzen
commit
|
commitdiff
|
tree
|
snapshot
2017-03-19
Erik Lindahl
128-bit AVX2 SIMD for AMD Ryzen
commit
|
commitdiff
|
tree
|
snapshot
2017-03-19
Mark Abraham
Fix string handling for gcc 7
commit
|
commitdiff
|
tree
|
snapshot
2017-03-18
Gerrit Code...
Merge "Merge branch release-2016"
commit
|
commitdiff
|
tree
|
snapshot
2017-03-17
Szilárd Páll
Allow bypassing OpenCL device compatibility check
commit
|
commitdiff
|
tree
|
snapshot
2017-03-17
M. Eric Irrgang
Add an extra verbose target for docs
commit
|
commitdiff
|
tree
|
snapshot
2017-03-17
Aleksei Iupinov
Fix dereferencing nullptr in PME solve work destructor
commit
|
commitdiff
|
tree
|
snapshot
2017-03-16
Berk Hess
Replace instance of group by coord in pull mdp docs
commit
|
commitdiff
|
tree
|
snapshot
next