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(parent: f8443e2) | patch
Add Parrinello-Rahman pressure coupling to CUDA Leap-Frog integrator
authorArtem Zhmurov <zhmurov@gmail.com>
Fri, 9 Aug 2019 10:31:08 +0000 (12:31 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 3 Sep 2019 04:49:22 +0000 (06:49 +0200)
commit7ddb7204f8e97544134ffbea2f5f9bc554f6c6bb
tree8aca02c988bdc15878f0826bd14dfe98776aa511tree | snapshot
parentf8443e2bbc2d29042d7c048780567e5c74f781c5commit | diff
Add Parrinello-Rahman pressure coupling to CUDA Leap-Frog integrator

Parrinello-Rahman isotropic pressure coupling scheme is now
added to CUDA version of the Leap-Frog integrator. The
Leap-Frog tests are updated to check the new addition.

Refs. #2887, #2888.

Change-Id: Icf42667621c16a994e68baf5158ea4abac387928
15 files changed:
src/gromacs/mdlib/leapfrog_cuda.cu diff | blob | history
src/gromacs/mdlib/leapfrog_cuda.cuh diff | blob | history
src/gromacs/mdlib/tests/leapfrog.cpp diff | blob | history
src/gromacs/mdlib/tests/leapfrogtestdata.cpp diff | blob | history
src/gromacs/mdlib/tests/leapfrogtestdata.h diff | blob | history
src/gromacs/mdlib/tests/leapfrogtestrunners.cpp diff | blob | history
src/gromacs/mdlib/tests/leapfrogtestrunners.cu diff | blob | history
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_13.xml [new file with mode: 0644] blob
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_14.xml [new file with mode: 0644] blob
src/gromacs/mdlib/tests/refdata/WithParameters_LeapFrogTest_SimpleIntegration_15.xml [new file with mode: 0644] blob
src/gromacs/mdlib/update_constrain_cuda.h diff | blob | history
src/gromacs/mdlib/update_constrain_cuda_impl.cpp diff | blob | history
src/gromacs/mdlib/update_constrain_cuda_impl.cu diff | blob | history
src/gromacs/mdlib/update_constrain_cuda_impl.h diff | blob | history
src/gromacs/mdrun/md.cpp diff | blob | history
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