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Move force buffer resizing to mdsetup
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
forcerec.cpp
2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-03-18
Berk Hess
Use WholeMoleculeTransform for orires and epsilon-surface
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2020-03-18
Berk Hess
Add WholeMoleculeTransform class
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt3
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt2
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2020-03-07
Berk Hess
Make shake work without graph
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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
Artem Zhmurov
Move the PmePPCommGpu initialization from forcerec...
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-05
Artem Zhmurov
Move non-bonded initialization out of the forcerec
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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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2020-01-08
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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2019-12-28
Mark Abraham
Merge "Merge origin/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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2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
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2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop_t and gmx_localtop_t
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2019-12-12
Paul Bauer
Merge branch 'origin/release-2020' into master
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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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2019-11-21
Mark Abraham
Merge branch release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-14
Berk Hess
Simplify t_forcerec destruction
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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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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2019-10-21
Alan Gray
GPU Coordinate PME/PP Communications
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2019-10-15
Alan Gray
PME/PP GPU Pimpl Class and GPU->CPU Communication for...
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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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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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-09
Berk Hess
Remove incorrect check with rf-zero
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
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2019-08-01
Berk Hess
Remove a pointer in t_forcerec
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Szilárd Páll
Store wcycle pointer in nonbonded_verlet_t
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2019-07-31
Szilárd Páll
Move cycle counting into the GPU bonded module
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2019-07-29
Berk Hess
Remove LJ Ewald correction tables
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-07-28
Berk Hess
Convert Ewald correction tables to C++
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2019-07-26
Berk Hess
Add default initialization to interaction_const_t
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2019-07-26
Berk Hess
Remove sh_invrc6 from interaction_const_t
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2019-07-25
Szilárd Páll
Only stop the CUDA profiler if there are devices
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2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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2019-04-30
Berk Hess
Add con/destructor for t_forcetable
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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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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-16
Szilárd Páll
Remove "coarse load balancing vars" from forcerec
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2019-04-04
Carsten Kutzner
Early exit from mdrun if group scheme is detected in...
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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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2019-03-27
Prashanth Kanduri
Moving put_atoms_in_box_omp() to pbc.h
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-28
Berk Hess
Use unique_ptr in nonbonded_verlet_t
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2019-02-27
Berk Hess
Use new/delete for t_forcerec
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2019-02-27
Berk Hess
Collect dispersion correction code
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2019-02-21
Berk Hess
Simplify make_pairlist() call signature
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-17
Berk Hess
Use enum class for nbnxm locality
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2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
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2019-02-07
Roland Schulz
Revert size to be unsigned for ArrayRef
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2019-02-04
Mark Abraham
Remove SIMD support from group scheme
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2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
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2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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2019-02-02
Roland Schulz
Renamed listed-forces to listed_forces
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
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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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2019-01-22
Berk Hess
Convert NbnxnPairlistGpu to C++
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2019-01-21
Berk Hess
Convert nbnxn_atomdata_t to C++
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2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
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2019-01-02
Mark Abraham
Merge branch release-2019
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-21
Kevin Boyd
Fix small leak in forcerec
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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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2018-12-10
Paul Bauer
Use more const references in topology code
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2018-11-28
Mark Abraham
Introduce GpuBonded
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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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2018-11-05
Paul Bauer
Make QM/MM code always compile
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