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lammps/src/GPU
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Axel Kohlmeyer a9be4906b7 import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
..
fix_gpu.cpp
work around issues with Intel compilers compiling the GPU package
2022-07-12 00:38:51 -04:00
fix_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nh_gpu.cpp
work around issues with Intel compilers compiling the GPU package
2022-07-12 00:38:51 -04:00
fix_nh_gpu.h
more clang-tidy fixes
2022-05-13 21:12:48 -04:00
fix_npt_gpu.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
fix_npt_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_asphere_gpu.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
fix_nve_asphere_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nve_gpu.cpp
address segfault issue with fix nve/gpu when group is not "all"
2021-12-29 14:06:22 -05:00
fix_nve_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
fix_nvt_gpu.cpp
more iwyu header updates
2021-09-18 21:24:01 -04:00
fix_nvt_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
gpu_extra.h
clang-format update
2022-04-23 13:08:11 -04:00
Install.sh
import traditional build system updates and fixes from develop branch
2023-01-10 12:16:59 -05:00
pair_beck_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_beck_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_coul_long_cs_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_born_coul_long_cs_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_born_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_coul_wolf_cs_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_born_coul_wolf_cs_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_coul_wolf_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_born_coul_wolf_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_born_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_coul_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_buck_coul_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_buck_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_buck_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_colloid_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_colloid_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_coul_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_debye_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_coul_debye_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_dsf_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_coul_dsf_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_long_cs_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_coul_long_cs_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_dpd_gpu.cpp
bugfix for DPD with exclusions other than 0.0 or 1.0
2023-01-10 21:55:21 -05:00
pair_dpd_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_dpd_tstat_gpu.cpp
bugfix for DPD with exclusions other than 0.0 or 1.0
2023-01-10 21:55:21 -05:00
pair_dpd_tstat_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_eam_alloy_gpu.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
pair_eam_alloy_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_eam_fs_gpu.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
pair_eam_fs_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_eam_gpu.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
pair_eam_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_gauss_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_gauss_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_gayberne_gpu.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
pair_gayberne_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj96_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj96_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_charmm_coul_charmm_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_charmm_coul_charmm_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_charmm_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_charmm_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_class2_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_class2_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_class2_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_class2_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cubic_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cubic_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_coul_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_debye_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_coul_debye_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_dsf_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_coul_dsf_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_msm_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_coul_msm_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_dipole_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_dipole_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_dipole_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_dipole_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_tip4p_long_gpu.cpp
Increase communication cutoff for TIP4P pair styles, if needed
2023-01-10 21:55:56 -05:00
pair_lj_cut_tip4p_long_gpu.h
Apply override to Pair classes
2022-01-21 16:13:49 -05:00
pair_lj_expand_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_expand_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_expand_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_expand_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_gromacs_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_gromacs_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_sdk_coul_long_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_sdk_coul_long_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_sdk_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_sdk_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_sf_dipole_sf_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_sf_dipole_sf_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_smooth_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_lj_smooth_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_mie_cut_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_mie_cut_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_morse_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_morse_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_resquared_gpu.cpp
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
pair_resquared_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_soft_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_soft_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_sw_gpu.cpp
import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
pair_sw_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_table_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_table_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_tersoff_gpu.cpp
import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
pair_tersoff_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_tersoff_mod_gpu.cpp
import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
pair_tersoff_mod_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_tersoff_zbl_gpu.cpp
import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
pair_tersoff_zbl_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_ufm_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_ufm_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_vashishta_gpu.cpp
import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
pair_vashishta_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_yukawa_colloid_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_yukawa_colloid_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_yukawa_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_yukawa_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_zbl_gpu.cpp
convert GPU package styles to use new neighbor list request API
2022-03-08 04:37:46 -05:00
pair_zbl_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
pppm_gpu.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
pppm_gpu.h
clang-format update
2022-04-23 13:08:11 -04:00
README
update docs and sources and for changes in this branch
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.