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Fix kinetic energy and temperatures reporting
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
md.cpp
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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2020-09-29
Artem Zhmurov
Don't use fah_fsync
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2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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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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2020-02-21
Berk Hess
Add fatal error when multisim runs sharing state have...
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2020-02-10
Szilárd Páll
Avoid (re)initializing GPU update without DD
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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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Clean up outdated comments in md.cpp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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2019-11-29
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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2019-11-20
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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2019-11-07
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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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-07
Pascal Merz
Make pme_loadbal_do() independent of t_state
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2019-09-06
Christian Blau
Adding energy output field for density fitting
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2019-09-05
Pascal Merz
Make do_constrain_first() independent of t_state
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-09-03
Artem Zhmurov
Add Parrinello-Rahman pressure coupling to CUDA Leap...
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2019-09-01
Christian Blau
Add checkpointing for MdModules
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2019-08-26
Artem Zhmurov
Add temperature coupling to CUDA Leap-Frog integrator
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Mark Abraham
Apply clang-tidy-8 readability-uppercase-literal-suffix
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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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2019-08-14
Mark Abraham
Fix vv integrators
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2019-08-09
Artem Zhmurov
Prepare Update and Constraints for Domain Decomposition
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2019-08-05
Pascal Merz
Move ownership of kinetic energy object to ISimulator
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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2019-07-29
Berk Hess
Add initialization to t_nrnb
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2019-07-11
Pascal Merz
Get rid of clang-tidy warning in do_md/rerun/mimic
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-07-11
Pascal Merz
Make relax_shell_flexcon independent of t_state
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2019-07-03
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. II.
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2019-07-01
Alan Gray
Bug fix and simplification for CUDA X Buffer Ops
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2019-06-18
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. I.
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-25
Pascal Merz
Rename Integrator class
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput III
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2019-05-24
Artem Zhmurov
Clarify the EnergyOutput II
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2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
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2019-05-22
Alan Gray
Pin X buffer with DD and use proper abstraction in...
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2019-05-22
Mark Abraham
Move functionality to mdrunutility
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2019-05-12
Artem Zhmurov
CUDA version of Leap-Frog integrator with basic tests
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-17
Prashanth Kanduri
Move shellfc code to the mdrun module
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2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
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2019-04-16
Mark Abraham
Removed mdrun -gcom
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