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Modernize wallcycle counting
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
md_support.cpp
2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-03-31
Joe Jordan
ArrayRefs and const refs in global_stat
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
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2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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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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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-01-07
Pascal Merz
Respect user input for nstcomm
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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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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
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2020-10-01
Christian Blau
Fix the FEP lambda interpolation
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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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2020-09-10
Roland Schulz
Fix Visual Studio build
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-07
Berk Hess
Add accumulation checks to ForeignLambdaTerms
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-31
Berk Hess
Move foreign potential energy accumulation
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2020-07-15
Mark Abraham
Divide default communicator from DD communicators
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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-05
Artem Zhmurov
Move calculation of kinetic energy to md_support
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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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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2020-03-03
Magnus Lundborg
Store dHdL for all neighbor lambdas
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-24
Pascal Merz
Use ArrayRef in compute_globals
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
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2020-02-06
Szilárd Páll
Remove mu_tot from compute_globals()
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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
Make PBC type enumeration into PbcType enum class
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2020-01-09
Mark Abraham
Split lines with many copyright years
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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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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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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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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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diff to current
2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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2019-07-11
Pascal Merz
Remove dependence of compute_globals on t_state
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-11
Mark Abraham
Clean up multisim, communication, and REMD code
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2019-04-30
Berk Hess
Convert DispersionCorrection to a class
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2019-04-16
Mark Abraham
Removed mdrun -gcom
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2019-03-27
Prashanth Kanduri
Move stat function declarations to a new stat.h
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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diff to current
2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-27
Berk Hess
Collect dispersion correction code
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-13
Mark Abraham
Make EnergyOutput wrapper class
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-23
Roland Schulz
Merge release-2019 into master
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diff to current
2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-02
Mark Abraham
Merge branch release-2019
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2018-12-31
Kevin Boyd
Only report intra-sim communication with multiple ranks
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-09
Berk Hess
Fix compiler warning
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
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2018-09-21
Pascal Merz
Make CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS require...
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-08
Roland Schulz
Fix part of old-style casting
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2018-08-08
Roland Schulz
Remove gmx custom fixed int (e.g. gmx_int64_t) types
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2018-07-06
Mark Abraham
Merge "Merge release-2018 into master"
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diff to current
2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-07-02
Mark Abraham
Remove some pieces from forcerec.h
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2018-06-28
Roland Schulz
clang-tidy: performance-type-promotion-in-math-fn
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2018-06-12
Berk Hess
Avoid COM removal moving frozen atoms
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Clean up constraints code
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2018-04-12
Mark Abraham
Remove use of where(), if DEBUG etc.
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