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lammps/src/GPU
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Trung Nguyen 617d70dd1c Replaced MPI_Wtime() with platform::walltime(), put the low-level timing breakdown inside #if DEBUG_AMOEBA
2023-01-20 14:19:16 -06:00
..
amoeba_convolution_gpu.cpp
Replaced MPI_Wtime() with platform::walltime(), put the low-level timing breakdown inside #if DEBUG_AMOEBA
2023-01-20 14:19:16 -06:00
amoeba_convolution_gpu.h
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
fix_gpu.cpp
Merge branch 'develop' into amoeba-gpu
2022-12-14 13:16:41 -06:00
fix_gpu.h
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2022-10-24 11:08:26 -04:00
fix_nh_gpu.cpp
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fix_nh_gpu.h
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2022-10-24 11:08:26 -04:00
fix_npt_gpu.cpp
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fix_npt_gpu.h
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2022-10-24 11:08:26 -04:00
fix_nve_asphere_gpu.cpp
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fix_nve_asphere_gpu.h
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fix_nve_gpu.cpp
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fix_nve_gpu.h
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fix_nvt_gpu.cpp
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fix_nvt_gpu.h
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2022-10-24 11:08:26 -04:00
gpu_extra.h
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2022-10-24 11:08:26 -04:00
Install.sh
Merge branch 'develop' into amoeba-gpu
2022-12-14 13:16:41 -06:00
pair_amoeba_gpu.cpp
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2023-01-20 14:19:16 -06:00
pair_amoeba_gpu.h
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
pair_beck_gpu.cpp
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2022-10-24 11:08:26 -04:00
pair_beck_gpu.h
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2022-10-24 11:08:26 -04:00
pair_born_coul_long_cs_gpu.cpp
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pair_born_coul_long_cs_gpu.h
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pair_born_coul_long_gpu.cpp
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pair_born_coul_long_gpu.h
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2022-10-24 11:08:26 -04:00
pair_born_coul_wolf_cs_gpu.cpp
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pair_born_coul_wolf_cs_gpu.h
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pair_born_coul_wolf_gpu.cpp
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pair_born_coul_wolf_gpu.h
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pair_born_gpu.cpp
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pair_born_gpu.h
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2022-10-24 11:08:26 -04:00
pair_buck_coul_cut_gpu.cpp
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pair_buck_coul_cut_gpu.h
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pair_buck_coul_long_gpu.cpp
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pair_buck_coul_long_gpu.h
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2022-10-24 11:08:26 -04:00
pair_buck_gpu.cpp
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pair_buck_gpu.h
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2022-10-24 11:08:26 -04:00
pair_colloid_gpu.cpp
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pair_colloid_gpu.h
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pair_coul_cut_gpu.cpp
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pair_coul_cut_gpu.h
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pair_coul_debye_gpu.cpp
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pair_coul_debye_gpu.h
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pair_coul_dsf_gpu.cpp
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pair_coul_dsf_gpu.h
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pair_coul_long_cs_gpu.cpp
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pair_coul_long_cs_gpu.h
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pair_coul_long_gpu.cpp
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pair_coul_long_gpu.h
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2022-10-24 11:08:26 -04:00
pair_dpd_gpu.cpp
port DPD exclusions corrections to GPU package
2023-01-02 12:04:10 -05:00
pair_dpd_gpu.h
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2022-10-24 11:08:26 -04:00
pair_dpd_tstat_gpu.cpp
port DPD exclusions corrections to GPU package
2023-01-02 12:04:10 -05:00
pair_dpd_tstat_gpu.h
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2022-10-24 11:08:26 -04:00
pair_eam_alloy_gpu.cpp
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pair_eam_alloy_gpu.h
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2022-10-24 11:08:26 -04:00
pair_eam_fs_gpu.cpp
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pair_eam_fs_gpu.h
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pair_eam_gpu.cpp
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pair_eam_gpu.h
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pair_gauss_gpu.cpp
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pair_gauss_gpu.h
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pair_gayberne_gpu.cpp
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2022-10-24 11:08:26 -04:00
pair_gayberne_gpu.h
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2022-10-24 11:08:26 -04:00
pair_hippo_gpu.cpp
Replaced MPI_Wtime() with platform::walltime(), put the low-level timing breakdown inside #if DEBUG_AMOEBA
2023-01-20 14:19:16 -06:00
pair_hippo_gpu.h
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
pair_lj96_cut_gpu.cpp
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pair_lj96_cut_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_gpu.cpp
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pair_lj_charmm_coul_charmm_gpu.h
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pair_lj_charmm_coul_long_gpu.cpp
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pair_lj_charmm_coul_long_gpu.h
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pair_lj_class2_coul_long_gpu.cpp
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pair_lj_class2_coul_long_gpu.h
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pair_lj_class2_gpu.cpp
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pair_lj_class2_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cubic_gpu.cpp
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pair_lj_cubic_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_gpu.cpp
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pair_lj_cut_coul_cut_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_debye_gpu.cpp
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pair_lj_cut_coul_debye_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_dsf_gpu.cpp
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pair_lj_cut_coul_dsf_gpu.h
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pair_lj_cut_coul_long_gpu.cpp
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pair_lj_cut_coul_long_gpu.h
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pair_lj_cut_coul_msm_gpu.cpp
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pair_lj_cut_coul_msm_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_cut_gpu.cpp
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pair_lj_cut_dipole_cut_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_long_gpu.cpp
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pair_lj_cut_dipole_long_gpu.h
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pair_lj_cut_gpu.cpp
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pair_lj_cut_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_cut_tip4p_long_gpu.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-10-24 15:50:50 -04:00
pair_lj_cut_tip4p_long_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_expand_coul_long_gpu.cpp
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pair_lj_expand_coul_long_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_expand_gpu.cpp
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pair_lj_expand_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_gromacs_gpu.cpp
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pair_lj_gromacs_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_sf_dipole_sf_gpu.cpp
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pair_lj_sf_dipole_sf_gpu.h
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2022-10-24 11:08:26 -04:00
pair_lj_smooth_gpu.cpp
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pair_lj_smooth_gpu.h
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pair_lj_spica_coul_long_gpu.cpp
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pair_lj_spica_coul_long_gpu.h
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pair_lj_spica_gpu.cpp
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pair_lj_spica_gpu.h
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2022-10-24 11:08:26 -04:00
pair_mie_cut_gpu.cpp
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pair_mie_cut_gpu.h
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2022-10-24 11:08:26 -04:00
pair_morse_gpu.cpp
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pair_morse_gpu.h
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2022-10-24 11:08:26 -04:00
pair_resquared_gpu.cpp
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pair_resquared_gpu.h
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2022-10-24 11:08:26 -04:00
pair_soft_gpu.cpp
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pair_soft_gpu.h
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pair_sw_gpu.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
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pair_sw_gpu.h
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pair_table_gpu.cpp
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pair_table_gpu.h
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2022-10-24 11:08:26 -04:00
pair_tersoff_gpu.cpp
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pair_tersoff_gpu.h
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pair_tersoff_mod_gpu.cpp
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pair_tersoff_mod_gpu.h
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pair_tersoff_zbl_gpu.cpp
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pair_tersoff_zbl_gpu.h
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pair_ufm_gpu.cpp
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pair_ufm_gpu.h
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pair_vashishta_gpu.cpp
Merge remote-tracking branch 'github/develop' into collected-small-changes
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pair_vashishta_gpu.h
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pair_yukawa_colloid_gpu.cpp
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pair_yukawa_colloid_gpu.h
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pair_yukawa_gpu.cpp
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pair_yukawa_gpu.h
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pair_zbl_gpu.cpp
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pair_zbl_gpu.h
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2022-10-24 11:08:26 -04:00
pppm_gpu.cpp
Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
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pppm_gpu.h
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README
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2019-05-18 15:16:10 -04:00

README 

This package implements GPU optimizations of various LAMMPS styles.

Section 3.7 of the manual gives details of what hardware and Cuda
software is required on your system, and full details on how to build
and use this package.  The KOKKOS package also has GPU-enabled styles.

This package uses an external library provided in lib/gpu which must
be compiled before making LAMMPS.  See the lib/gpu/README file and the
LAMMPS manual for information on building LAMMPS with external
libraries.  The settings in the Makefile.lammps file in that directory
must be correct for LAMMPS to build correctly with this package
installed.

The GPU package and its associated library was created by Mike Brown
while at Sandia and ORNL, and by Trung Nguyen while at ORNL.