biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Reworked convert-tpr runtime extension
[alexxy/gromacs.git]
/
src
/
2021-05-28
Eliane Briand
Reworked convert-tpr runtime extension
tree
|
commitdiff
2021-05-27
Mark Abraham
Remove orphaned code
tree
|
commitdiff
2021-05-27
Mark Abraham
Move reverse topology code to its own translation unit
tree
|
commitdiff
2021-05-27
Pascal Merz
Clean up simulator algorithm
tree
|
commitdiff
2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
tree
|
commitdiff
2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
tree
|
commitdiff
2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
tree
|
commitdiff
2021-05-26
Szilárd Páll
Eliminate redundant GPU force reduction event dependency
tree
|
commitdiff
2021-05-26
Mark Abraham
Fix clang-format
tree
|
commitdiff
2021-05-26
ejjordan
Remove foreign energy groups from gmx_enerdata_t
tree
|
commitdiff
2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
tree
|
commitdiff
2021-05-26
Szilárd Páll
Implement generic j-reduction in the nbnxm SYCL kernels
tree
|
commitdiff
2021-05-26
Pascal Merz
Introduce domain decomposition notifications
tree
|
commitdiff
2021-05-25
Pascal Merz
Split expanded ensemble function
tree
|
commitdiff
2021-05-25
Joe Jordan
Only Pass needed data to nonbonded param setup in forcerec
tree
|
commitdiff
2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
tree
|
commitdiff
2021-05-24
Joe Jordan
Remove dead members from gmx_pme_t
tree
|
commitdiff
2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
tree
|
commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
tree
|
commitdiff
2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
tree
|
commitdiff
2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
tree
|
commitdiff
2021-05-21
Pascal Merz
Expose DD distribution of free energy history
tree
|
commitdiff
2021-05-21
Pascal Merz
Introduce frequency for CompositeSimulatorElement
tree
|
commitdiff
2021-05-21
Szilárd Páll
Workaround for a hipSYCL assertion error
tree
|
commitdiff
2021-05-20
Joe Jordan
Localize variables in gmx_pme_do
tree
|
commitdiff
2021-05-20
Alan Gray
Remove GPU update restriction for replica exchange
tree
|
commitdiff
2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
tree
|
commitdiff
2021-05-20
Paul Bauer
Disable ArrayRefDeathTests when building without assertions
tree
|
commitdiff
2021-05-20
ejjordan
Remove inputrec from do_ewald
tree
|
commitdiff
2021-05-20
Joe Jordan
Localize variables in ewald_LRcorrection
tree
|
commitdiff
2021-05-19
Artem Zhmurov
Fix clang-format
tree
|
commitdiff
2021-05-19
Andrey Alekseenko
Support GPU update without constraints
tree
|
commitdiff
2021-05-19
ejjordan
Make TrotterSequence enum class
tree
|
commitdiff
2021-05-19
Joe Jordan
Clean up some headers in mdlib
tree
|
commitdiff
2021-05-19
ejjordan
Remove forcerec and inputrec from ewald_LRcorrection
tree
|
commitdiff
2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
tree
|
commitdiff
2021-05-19
Artem Zhmurov
Make common Leap-Frog device code backend-agnostic
tree
|
commitdiff
2021-05-19
ejjordan
Remove forcerec from ewald_charge_correction
tree
|
commitdiff
2021-05-18
Andrey Alekseenko
Remove unused StatisticsStatus values
tree
|
commitdiff
2021-05-18
Joe Jordan
Fix several doxygen errors
tree
|
commitdiff
2021-05-17
Artem Zhmurov
Move the stub for X buffer ops into OpenCL
tree
|
commitdiff
2021-05-17
Mark Abraham
Refactor gmx_reverse_top_t
tree
|
commitdiff
2021-05-17
Artem Zhmurov
Make NBNXM force getter available in all backends
tree
|
commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
tree
|
commitdiff
2021-05-14
Artem Zhmurov
Use appendIf(..) method of MessageStringCollector where...
tree
|
commitdiff
2021-05-14
Artem Zhmurov
Remove extra device force getter from NBNXM
tree
|
commitdiff
2021-05-13
Artem Zhmurov
Add appendIf(..) method and tests for MessageStringColl...
tree
|
commitdiff
2021-05-13
Mark Abraham
Decouple update group handling from domain decompositio...
tree
|
commitdiff
2021-05-11
Andrey Alekseenko
Add SYCL implementation of X/V scale kernel
tree
|
commitdiff
2021-05-11
Artem Zhmurov
Make common Update-Constraints code backend-agnostic
tree
|
commitdiff
2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
tree
|
commitdiff
2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
tree
|
commitdiff
2021-05-11
Paul Bauer
Add test for single residue chain
tree
|
commitdiff
2021-05-11
Artem Zhmurov
Fix clang-format
tree
|
commitdiff
2021-05-11
Artem Zhmurov
Fix conditional in assertion
tree
|
commitdiff
2021-05-11
Mark Abraham
Apply more clang-tidy-11
tree
|
commitdiff
2021-05-11
Artem Zhmurov
Fix compiler warning and use static_assert
tree
|
commitdiff
2021-05-11
Szilárd Páll
Eliminate duplicate CPU->GPU copy of x
tree
|
commitdiff
2021-05-11
Andrey Alekseenko
Add SYCL implementation of GPU F buffer operations
tree
|
commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
tree
|
commitdiff
2021-05-11
Mark Abraham
Rename pdb2gmx tests
tree
|
commitdiff
2021-05-10
Joe Jordan
Fix harmless bug in nonbonded FEP tests
tree
|
commitdiff
2021-05-10
Andrey Alekseenko
Add SYCL implementation of GPU X buffer operations
tree
|
commitdiff
2021-05-10
Andrey Alekseenko
Make GPU X buffer ops platform-agnostic
tree
|
commitdiff
2021-05-10
Andrey Alekseenko
Fix shift_left/right function on hipSYCL
tree
|
commitdiff
2021-05-10
Andrey Alekseenko
SYCL: Allow copying an uninitialized DeviceBuffer object
tree
|
commitdiff
2021-05-10
Szilárd Páll
Move PME-GPU do_force() local bool into stepWorkload
tree
|
commitdiff
2021-05-10
Pascal Merz
Clarify builder-time data, introduce simulation-time...
tree
|
commitdiff
2021-05-07
Berk Hess
Make debug printing work with empty domains
tree
|
commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
tree
|
commitdiff
2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
tree
|
commitdiff
2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
tree
|
commitdiff
2021-05-05
Berk Hess
Convert t_oriresdata to C++
tree
|
commitdiff
2021-05-05
Pascal Merz
Allow elements to request local kinetic energy update
tree
|
commitdiff
2021-05-05
Andrey Alekseenko
Make common GPU Force Reduction code backend-agnostic
tree
|
commitdiff
2021-05-05
Paul Bauer
Fix include order
tree
|
commitdiff
2021-05-05
Pascal Merz
Zero modular simulator total energy
tree
|
commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
tree
|
commitdiff
2021-05-05
Mark Abraham
Restore pull output to rerun
tree
|
commitdiff
2021-05-05
Mark Abraham
Break up dd_init_bondeds
tree
|
commitdiff
2021-05-05
Joe Jordan
Apply clang-tidy11 to tools
tree
|
commitdiff
2021-05-05
ejjordan
Remove dead functions from statistics module
tree
|
commitdiff
2021-05-05
Joe Jordan
Pass ArrayRefs to dispatchNonbondedKernel
tree
|
commitdiff
2021-05-05
Joe Jordan
Remove mdatoms from coupling code and use more ArrayRef
tree
|
commitdiff
2021-05-04
ejjordan
Remove mdatoms from do_walls
tree
|
commitdiff
2021-05-04
Andrey Alekseenko
Fix GCC-11 warning
tree
|
commitdiff
2021-05-04
ejjordan
Remove mdatoms from vsite
tree
|
commitdiff
2021-05-04
Joe Jordan
Apply clang-tidy11 to statistics
tree
|
commitdiff
2021-05-04
ejjordan
Use enum : bool in commandline test
tree
|
commitdiff
2021-05-04
Paul Bauer
Use correct size for force vector in mdoutf
tree
|
commitdiff
2021-05-04
ejjordan
Preven extension of DDBondedChecking
tree
|
commitdiff
2021-05-04
Mark Abraham
Decouple update-group aspects of vsites and constraints
tree
|
commitdiff
2021-05-04
Mark Abraham
Remove some use of charge groups from domdec
tree
|
commitdiff
2021-05-04
Eliane Briand
Respect umask when creating temporary file
tree
|
commitdiff
2021-05-03
ejjordan
Remove mdatoms from pairs in listed forces
tree
|
commitdiff
2021-05-03
Artem Zhmurov
Fix copyright year
tree
|
commitdiff
2021-05-03
Mark Abraham
Respect umask when creating temporary file
tree
|
commitdiff
2021-05-03
ejjordan
Remove mdatoms from expanded
tree
|
commitdiff
2021-05-03
Gilles Gouaillardet
densityfitting: add missing include file
tree
|
commitdiff
2021-05-03
Artem Zhmurov
Fix clang-format
tree
|
commitdiff
next