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Add class ListedForces
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdrun
/
tpi.cpp
2020-06-24
Berk Hess
Add class ListedForces
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2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-30
M. Eric Irrgang
Update header sorting.
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2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-04
Mark Abraham
Improve TPI handling
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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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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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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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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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2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop_t and gmx_localtop_t
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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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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-01
Berk Hess
Completely remove charge groups
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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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2019-09-18
Szilárd Páll
Set up workload data structures
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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-12
Berk Hess
Fix master not compiling
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Pascal Merz
Rename Simulator to LegacySimulator
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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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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-04-30
Berk Hess
Convert DispersionCorrection to a class
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2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-01
Mark Abraham
Move enerdata ownership to mdrunner
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2019-03-27
Prashanth Kanduri
Moving put_atoms_in_box_omp() to pbc.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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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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2019-02-25
Mark Abraham
Move code out of sim_util.cpp
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Berk Hess
Refactor DLB region handling
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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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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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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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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
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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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2018-11-22
Mark Abraham
Introduce PpForceWorkload
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-16
Roland Schulz
Merge release-2019 into master
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
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2018-10-13
Mark Abraham
Deprecate various functionality in GROMACS 2019
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2018-10-08
Mark Abraham
Disable FPE explicitly for TPI force calculation
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2018-10-08
Mark Abraham
Implement PaddedVector
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2018-09-10
Roland Schulz
Replace rounding using int(x+0.5) with roundToInt
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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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2018-08-22
Mark Abraham
Fix handling of counter resets
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-08-08
Roland Schulz
2/3 of old-style casting
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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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2018-08-05
Mark Abraham
Reform enforced rotation working data
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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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2018-06-04
Mark Abraham
Update Awh initialization and lifetime management
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2018-05-25
Mark Abraham
Clean up force.h and its use
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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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2018-04-05
Mark Abraham
Simplified handling of simulation runners
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2018-04-05
Mark Abraham
Create gromacs/mdrun module and move code there
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