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Support oneAPI in gitlab CI
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
md.cpp
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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2020-08-13
Christian Blau
Remove superfluous math utility functions
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
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2020-07-14
Pascal Merz
Separate energy data and element
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2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-07-05
Gaurav Garg
Fix cycle counters for "comm.coord" and "Wait + Comm...
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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_mdatoms
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2020-05-23
Artem Zhmurov
Remove dependence on t_mdatoms from pull code
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-04-03
M. Eric Irrgang
Prune change-management.rst and update links.
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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2020-03-25
Artem Zhmurov
Make use of the DeviceStreamManager
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-13
Artem Zhmurov
Make DeviceStream into a class
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2020-03-11
Artem Zhmurov
Take over management of OpenCL context from PME and...
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-04
Paul Bauer
Merge "Merge branch release-2020 into master"
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2020-02-15
Alan Gray
Multiple pulses for GPU Halo Exchange
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2020-02-10
Szilárd Páll
Avoid (re)initializing GPU update without DD
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2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
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2020-02-03
Artem Zhmurov
Enable GPU update for supported cases of FEP
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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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2020-01-29
Artem Zhmurov
Rename UpdateConstraintsCuda to UpdateConstraintsGpu
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-09
Artem Zhmurov
Change signature of the setPbc(...) method in update...
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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2020-01-09
Mark Abraham
Clean up ewald module internals
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-19
Alan Gray
Fix PME tuning issue when PME-PP communications are...
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2019-12-19
Szilárd Páll
PP-PME load balancing improvements
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-12-17
Szilárd Páll
Comment the use of waitCoordinatesCopiedToDevice
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2019-12-13
Artem Zhmurov
Clean up outdated comments in md.cpp
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2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
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2019-12-11
Artem Zhmurov
Enable most of the pulling flavors with GPU update
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2019-12-03
Paul Bauer
Revert "Enable GPU update with DD when GPU comm feature...
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2019-12-03
Alan Gray
Enable GPU update with DD when GPU comm features are...
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2019-11-30
Paul Bauer
Merge origin/release-2020 into master
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
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2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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2019-11-27
Artem Zhmurov
Combine two booleans in md loop
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2019-11-25
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-11-21
Mark Abraham
Merge branch release-2020
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2019-11-20
Artem Zhmurov
Add D2H copies for the checkpointing
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2019-11-20
Artem Zhmurov
Move the copy of the velocities for the output closer...
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-20
Alan Gray
Move pmePpCommGpu reset outside do_md
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2019-11-13
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-31
Artem Zhmurov
Remove excessive H2D and D2H copies of forces when...
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2019-10-31
Berk Hess
Update GPU update restrictions
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2019-10-29
Berk Hess
Disable pressure coupling with GPU update
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-29
Alan Gray
Explicitly destroy PME-PP GPU communication object
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2019-10-28
Artem Zhmurov
Fix missing coordinate D2H copy with GPU update and...
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2019-10-28
Szilárd Páll
Extend SimulationWorkload with CPU flags
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H coordinates copies when...
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H copies of velocities when...
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2019-10-16
Artem Zhmurov
Link GPU force producer and consumer tasks
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2019-10-12
Artem Zhmurov
Centralize management of coordinates ready on GPU event
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2019-10-10
Szilárd Páll
Migrate code to using SimulationWorkload flags
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2019-10-10
Paul Bauer
Basic population of simulation workload
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2019-10-09
Szilárd Páll
Add GPU event to mark that coordinate update is done
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2019-10-07
Artem Zhmurov
Pass the GPU streams to StatePropagatorDataGpu constructor
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2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-09-27
Artem Zhmurov
Slight improvements to GPU update/constraints initializ...
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2019-09-27
Artem Zhmurov
Introduce stream management to GPU Update-Constraints
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2019-09-26
Berk Hess
Made mdrun appending work again
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-19
Paul Bauer
Add basic interface to run update on GPU
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2019-09-18
Szilárd Páll
Set up workload data structures
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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-09-17
Berk Hess
Remove spurious newline from log file
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2019-09-17
Pascal Merz
Enable checkpointing for modular simulator
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