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Make TrotterSequence enum class
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
md.cpp
2021-05-19
ejjordan
Make TrotterSequence enum class
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2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
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2021-05-11
Artem Zhmurov
Fix clang-format
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2021-05-11
Szilárd Páll
Eliminate duplicate CPU->GPU copy of x
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-05-05
Berk Hess
Convert t_oriresdata to C++
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2021-05-05
Joe Jordan
Remove mdatoms from coupling code and use more ArrayRef
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2021-05-03
ejjordan
Remove mdatoms from expanded
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2021-04-27
ejjordan
Increase const correctness of t_mdatoms use in md.cpp
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2021-04-26
Joe Jordan
Remove inputrec from initialize_lambdas signature
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2021-04-21
ejjordan
Finish removing t_mdatoms from update module
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2021-04-21
Joe Jordan
Mostly remove t_mdatoms from update signatures
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2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-04-12
Joe Jordan
Pass cFREEZE and cTC to update after DD partitioning
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-25
Joe Jordan
Use ArrayRef in special forces
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2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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2021-03-23
ejjordan
More const ref in shellfc
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2021-03-22
Szilárd Páll
Remove a misplaced update cycle closing
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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2021-03-10
Paul Bauer
Make AWH parameters proper C++
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-26
Joe Jordan
Only use const ref for mtop and inputrec in domdec
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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diff to current
2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-20
Artem Zhmurov
Set temperature scaling groups upon construction of...
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2021-02-18
Pascal Merz
Implement velocity terms for virtual sites
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2021-02-17
ejjordan
More const in edsam functions
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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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