BioD PNPI Git Repos - alexxy/gromacs.git/history - src/gromacs/mdlib/sim

biod.pnpi.spb.ru / alexxy / gromacs.git / history

[alexxy/gromacs.git] / src / gromacs / mdlib / sim_util.cpp

2021-05-11	Szilárd Páll	Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...	blob \| commitdiff \| raw
2021-05-10	Szilárd Páll	Move PME-GPU do_force() local bool into stepWorkload	blob \| commitdiff \| raw \| diff to current
2021-05-07	Paul Bauer	Merge branch release-2021 into merge-2021-into-master	blob \| commitdiff \| raw \| diff to current
2021-05-06	Paul Bauer	Remove UB in ArrayRef from array	blob \| commitdiff \| raw \| diff to current
2021-05-05	Joe Jordan	Pass ArrayRefs to dispatchNonbondedKernel	blob \| commitdiff \| raw \| diff to current
2021-05-04	ejjordan	Remove mdatoms from do_walls	blob \| commitdiff \| raw \| diff to current
2021-04-20	Paul Bauer	Fix clang-format	blob \| commitdiff \| raw \| diff to current
2021-04-20	Joe Jordan	Use enum class for gmx_omp_nthreads	blob \| commitdiff \| raw \| diff to current
2021-04-15	Andrey Alekseenko	Ensure coordinates are copied for dipole moment calculation	blob \| commitdiff \| raw \| diff to current
2021-04-14	Paul Bauer	Modernize wallcycle counting	blob \| commitdiff \| raw \| diff to current
2021-04-13	Gaurav Garg	Remove thread-MPI limitation for GPU PP Halo exchange	blob \| commitdiff \| raw \| diff to current
2021-04-12	Joe Jordan	Replace defines with constexpr in ishift	blob \| commitdiff \| raw \| diff to current
2021-04-02	Andrey Alekseenko	Ensure coordinates are copied for dipole moment calculation	blob \| commitdiff \| raw \| diff to current
2021-03-31	Alan Gray	Remove PME coordinate send code duplication	blob \| commitdiff \| raw \| diff to current
2021-03-30	kanduri	Turn t_forcerec.shift_vec into an std::vector of gmx...	blob \| commitdiff \| raw \| diff to current
2021-03-29	Alan Gray	Avoid unnecessary CPU force buffer clearing	blob \| commitdiff \| raw \| diff to current
2021-03-26	Joe Jordan	Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_...	blob \| commitdiff \| raw \| diff to current
2021-03-25	ejjordan	ArrayRef and const ref in gmx_nb_free_energy_kernel	blob \| commitdiff \| raw \| diff to current
2021-03-25	Joe Jordan	Use ArrayRef in special forces	blob \| commitdiff \| raw \| diff to current
2021-03-25	Joe Jordan	Use ArrayRef in signatures of constraints and some...	blob \| commitdiff \| raw \| diff to current
2021-03-24	Andrey Alekseenko	Add missing GMX_ASSERT(haveCopiedXFromGpu)	blob \| commitdiff \| raw \| diff to current
2021-03-24	ejjordan	Remove nb_kernel_data_t	blob \| commitdiff \| raw \| diff to current
2021-03-24	ejjordan	Remove unneeded members from nb_kernel_data_t	blob \| commitdiff \| raw \| diff to current
2021-03-23	Joe Jordan	Use ArrayRef in calc_mu	blob \| commitdiff \| raw \| diff to current
2021-03-19	Andrey Alekseenko	Use DeviceBuffer<RVec> in GPU force reduction and PME...	blob \| commitdiff \| raw \| diff to current
2021-03-19	Paul Bauer	Remove mdatoms from forceprovider call signature	blob \| commitdiff \| raw \| diff to current
2021-03-19	Joe Jordan	Use ArrayRef in ewald_LRcorrection	blob \| commitdiff \| raw \| diff to current
2021-03-19	Joe Jordan	Make non bonded energy terms enum class	blob \| commitdiff \| raw \| diff to current
2021-03-12	Alan Gray	Move responsibility for GPU force clearing to state...	blob \| commitdiff \| raw \| diff to current
2021-03-10	Joe Jordan	Remove param fillLocal, which was always false, from...	blob \| commitdiff \| raw \| diff to current
2021-03-10	Andrey Alekseenko	Revert "Wrap more device pointers in DeviceBuffer"...	blob \| commitdiff \| raw \| diff to current
2021-03-10	Andrey Alekseenko	Wrap more device pointers in DeviceBuffer	blob \| commitdiff \| raw \| diff to current
2021-03-09	Joe Jordan	Use constexpr for physical constants and move them...	blob \| commitdiff \| raw \| diff to current
2021-03-08	Andrey Alekseenko	Fix "wait before marking" synchronization bug	blob \| commitdiff \| raw \| diff to current
2021-03-05	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	blob \| commitdiff \| raw \| diff to current
2021-02-22	Joe Jordan	Hold unique_ptr for interaction_const in forcerec	blob \| commitdiff \| raw \| diff to current
2021-02-22	Paul Bauer	Refactor md_enums	blob \| commitdiff \| raw \| diff to current
2021-02-18	Szilárd Páll	Clean up box vector constants in do_force	blob \| commitdiff \| raw \| diff to current
2021-02-16	Joe Jordan	Use const ref to inputrec in do_force	blob \| commitdiff \| raw \| diff to current
2021-02-15	Pascal Merz	Make the restraint history const during force calculation	blob \| commitdiff \| raw \| diff to current
2021-02-12	Mark Abraham	Merge branch release-2021 into master	blob \| commitdiff \| raw \| diff to current
2021-01-29	Mark Abraham	Merge branch release-2021	blob \| commitdiff \| raw \| diff to current
2021-01-28	Alan Gray	Move initiation of local CPU force H2D transfer to...	blob \| commitdiff \| raw \| diff to current
2021-01-07	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	blob \| commitdiff \| raw \| diff to current
2020-12-18	Mark Abraham	Merge branch release-2021	blob \| commitdiff \| raw \| diff to current
2020-12-16	M. Eric Irrgang	Apply re-formatting to C++ in src/ tree.	blob \| commitdiff \| raw \| diff to current
2020-11-24	Paul Bauer	Merge branch 'origin/release-2021' into merge-2021...	blob \| commitdiff \| raw \| diff to current
2020-11-24	Paul Bauer	Merge branch 'origin/release-2020' into merge-2020...	blob \| commitdiff \| raw \| diff to current
2020-11-10	Szilárd Páll	GPU codepath cycle counting fixes	blob \| commitdiff \| raw \| diff to current
2020-11-05	Paul Bauer	Merge branch 'origin/release-2021' into merge-2021...	blob \| commitdiff \| raw \| diff to current
2020-11-04	Alan Gray	Allow GPU update without GPU DD	blob \| commitdiff \| raw \| diff to current
2020-10-20	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	blob \| commitdiff \| raw \| diff to current
2020-10-16	Alan Gray	Fix for force copy dependency of GPU force reduction	blob \| commitdiff \| raw \| diff to current
2020-10-13	Joe Jordan	Fix segfault in pull reading	blob \| commitdiff \| raw \| diff to current
2020-10-09	Berk Hess	Add MTS support for pull and AWH	blob \| commitdiff \| raw \| diff to current
2020-10-07	Paul Bauer	Merge branch 'origin/release-2020' into merge-release...	blob \| commitdiff \| raw \| diff to current
2020-10-02	Alan Gray	Use workload data structures for GPU halo exchange...	blob \| commitdiff \| raw \| diff to current
2020-09-30	Berk Hess	Move computeSlowForces into stepWork	blob \| commitdiff \| raw \| diff to current
2020-09-29	Alan Gray	Redevelopment of GPU Force Reduction/Buffer Ops	blob \| commitdiff \| raw \| diff to current
2020-09-28	Alan Gray	Remove single-dimension limitation from GPU halo exchange	blob \| commitdiff \| raw \| diff to current
2020-09-18	Berk Hess	Remove cutoff_scheme from t_forcerec and interaction_co...	blob \| commitdiff \| raw \| diff to current
2020-09-17	Berk Hess	Move bNonbonded flag from t_forcerec to SimulationWorkload	blob \| commitdiff \| raw \| diff to current
2020-09-08	Paul Bauer	Move densityfitting to its own directory	blob \| commitdiff \| raw \| diff to current
2020-09-02	Berk Hess	Move listed and wall forces out of do_force_lowlevel()	blob \| commitdiff \| raw \| diff to current
2020-09-02	Berk Hess	Enable splitting of listed interaction calculation	blob \| commitdiff \| raw \| diff to current
2020-08-31	Paul Bauer	Merge branch 'release-2020' into master	blob \| commitdiff \| raw \| diff to current
2020-08-27	Berk Hess	Add ForceBuffers class	blob \| commitdiff \| raw \| diff to current
2020-08-20	Magnus Lundborg	Make it possible to use FEP lambda states as a reaction...	blob \| commitdiff \| raw \| diff to current
2020-08-04	Erik Lindahl	Simplified uniform GPU selection in CMake	blob \| commitdiff \| raw \| diff to current
2020-07-31	Berk Hess	Move foreign potential energy accumulation	blob \| commitdiff \| raw \| diff to current
2020-07-20	Magnus Lundborg	Two sets of coefficients for Coulomb FEP PME on GPU	blob \| commitdiff \| raw \| diff to current
2020-07-06	Berk Hess	Move foreign potential energy accumulation	blob \| commitdiff \| raw \| diff to current
2020-06-26	Berk Hess	Move dispersion correction call to do_force()	blob \| commitdiff \| raw \| diff to current
2020-06-24	Berk Hess	Add class ListedForces	blob \| commitdiff \| raw \| diff to current
2020-05-23	Artem Zhmurov	Remove dependence on t_mdatoms from pull code	blob \| commitdiff \| raw \| diff to current
2020-05-20	Berk Hess	Remove t_mdatoms from Nbnxm setAtomProperties()	blob \| commitdiff \| raw \| diff to current
2020-05-14	Berk Hess	Extract postProcessForceWithShiftForces()	blob \| commitdiff \| raw \| diff to current
2020-05-12	Berk Hess	Extract helper force buffers to a separate class	blob \| commitdiff \| raw \| diff to current
2020-05-12	Berk Hess	Refactor virtual site interface	blob \| commitdiff \| raw \| diff to current
2020-05-06	Paul Bauer	Merge branch 'origin/release-2020' into master	blob \| commitdiff \| raw \| diff to current
2020-04-27	Artem Zhmurov	Move PBC setup out of the launchKernel(...) in GPU...	blob \| commitdiff \| raw \| diff to current
2020-04-27	Mark Abraham	Improved some logic in do_force	blob \| commitdiff \| raw \| diff to current
2020-04-06	Berk Hess	Move force buffer resizing to mdsetup	blob \| commitdiff \| raw \| diff to current
2020-03-18	Berk Hess	Remove use of graph in do_force()	blob \| commitdiff \| raw \| diff to current
2020-03-18	Berk Hess	Use WholeMoleculeTransform for orires and epsilon-surface	blob \| commitdiff \| raw \| diff to current
2020-03-18	Berk Hess	Add WholeMoleculeTransform class	blob \| commitdiff \| raw \| diff to current
2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt2	blob \| commitdiff \| raw \| diff to current
2020-03-11	Szilárd Páll	Reorganize dipole calculation in do_force	blob \| commitdiff \| raw \| diff to current
2020-03-05	Mark Abraham	Simplify PME step workload management	blob \| commitdiff \| raw \| diff to current
2020-03-05	Berk Hess	Add InteractionDefinitions	blob \| commitdiff \| raw \| diff to current
2020-03-04	Alan Gray	Fix seg fault caused by unintended GPU PME coordinate...	blob \| commitdiff \| raw \| diff to current
2020-03-04	Paul Bauer	Merge "Merge branch release-2020 into master"	blob \| commitdiff \| raw \| diff to current
2020-03-04	Paul Bauer	Merge branch release-2020 into master	blob \| commitdiff \| raw \| diff to current
2020-03-03	Alan Gray	Allow PME coordinate send before H2D coordinate transfer	blob \| commitdiff \| raw \| diff to current
2020-03-03	Magnus Lundborg	Store dHdL for all neighbor lambdas	blob \| commitdiff \| raw \| diff to current
2020-02-28	Paul Bauer	Merge branch release-2019 into release-2020	blob \| commitdiff \| raw \| diff to current
2020-02-23	ejjordan	Use more forward declarations to removed header depende...	blob \| commitdiff \| raw \| diff to current
2020-02-23	Mark Abraham	Removed unused PME gather functionality	blob \| commitdiff \| raw \| diff to current
2020-02-17	Szilárd Páll	Add simulation workload flag for dipole computation	blob \| commitdiff \| raw \| diff to current
2020-02-15	Alan Gray	Multiple pulses for GPU Halo Exchange	blob \| commitdiff \| raw \| diff to current
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