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Use const ref to inputrec in do_force
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
md.cpp
2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-12
Pascal Merz
Move virtual site calculation
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-01-29
Artem Zhmurov
Rmove dependency on Constraints object from compute_glo...
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-12
Pascal Merz
Make inputrec const at simulator level (leaves some...
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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2020-11-23
Magnus Lundborg
Properly check if there are perturbed constraints or...
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2020-11-23
Artem Zhmurov
Separate VV first and second steps from MD loop
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2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
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2020-11-09
Berk Hess
Move implementation to cpp file
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-04
Alan Gray
Allow GPU update without GPU DD
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2020-11-03
Szilárd Páll
Add missing wallcycle_stop
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-14
Andrey Alekseenko
Revert "CUDA nightly fail: Dirty hack"
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-29
Artem Zhmurov
Don't use fah_fsync
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2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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2020-09-28
Giovanni Bussi
Fixed incorrect enum
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2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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2020-09-03
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
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2020-09-03
Alan Gray
Fix bug it GPU halo exchange initialization for continu...
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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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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diff to current
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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