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lammps/src/GPU
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Axel Kohlmeyer a83b45c0fb use simpler std::string concatenation instead of implicit fmt::format() processing
2025-01-31 17:49:59 -05:00
..
amoeba_convolution_gpu.cpp
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
amoeba_convolution_gpu.h
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
fix_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
fix_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nh_gpu.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
fix_nh_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_npt_gpu.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_npt_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_asphere_gpu.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
fix_nve_asphere_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_gpu.cpp
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nve_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
fix_nvt_gpu.cpp
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
fix_nvt_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
gpu_extra.h
update developer reference text
2022-10-24 11:08:26 -04:00
Install.sh
add package removal warnings and GNU make deprecation warnings
2024-09-18 15:43:56 -04:00
pair_amoeba_gpu.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
pair_amoeba_gpu.h
apply clang-format to some pair style headers
2024-08-22 15:43:55 -04:00
pair_beck_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_beck_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_long_cs_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_born_coul_long_cs_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_long_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_born_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_wolf_cs_gpu.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
pair_born_coul_wolf_cs_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_coul_wolf_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_born_coul_wolf_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_born_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_born_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_cut_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_buck_coul_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_coul_long_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_buck_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_buck_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_buck_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_colloid_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_colloid_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_cut_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_coul_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_debye_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_coul_debye_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_dsf_gpu.cpp
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
pair_coul_dsf_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_long_cs_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_coul_long_cs_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_long_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_coul_slater_long_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_coul_slater_long_gpu.h
Added the GPU version of coul/slater/long
2023-12-05 13:32:33 -06:00
pair_dpd_coul_slater_long_gpu.cpp
major refactor for restart, data file handling. removal of dead code.
2024-06-19 11:09:56 -04:00
pair_dpd_coul_slater_long_gpu.h
class n func rename
2024-06-17 10:03:06 +02:00
pair_dpd_gpu.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
pair_dpd_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_dpd_tstat_gpu.cpp
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
pair_dpd_tstat_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eam_alloy_gpu.cpp
enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
2023-03-25 06:48:59 -04:00
pair_eam_alloy_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eam_fs_gpu.cpp
enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
2023-03-25 06:48:59 -04:00
pair_eam_fs_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_eam_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_eam_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_edpd_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_edpd_gpu.h
Added the GPU version of pair edpd and mdpd
2023-12-05 13:34:37 -06:00
pair_gauss_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_gauss_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_gayberne_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_gayberne_gpu.h
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_hippo_gpu.cpp
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
pair_hippo_gpu.h
apply clang-format to some pair style headers
2024-08-22 15:43:55 -04:00
pair_lj96_cut_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj96_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_charmm_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_charmm_coul_charmm_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_charmm_coul_long_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_lj_charmm_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_coul_long_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_lj_class2_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_class2_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_class2_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cubic_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_cubic_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_cut_coul_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_cut_soft_gpu.cpp
Fixed typo with the kernel names in lj/cut/coul/cut/soft
2023-12-12 22:54:50 -06:00
pair_lj_cut_coul_cut_soft_gpu.h
Fixed typo in the pair style lj/cut/coul/cut/soft/gpu header
2023-12-12 20:15:05 -06:00
pair_lj_cut_coul_debye_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_cut_coul_debye_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_dsf_gpu.cpp
move ewald_const.h to src and apply it to a few more files
2024-02-13 08:02:32 -05:00
pair_lj_cut_coul_dsf_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_long_gpu.cpp
even more constant cleanup
2024-02-06 00:57:46 -05:00
pair_lj_cut_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_coul_long_soft_gpu.cpp
even more constant cleanup
2024-02-06 00:57:46 -05:00
pair_lj_cut_coul_long_soft_gpu.h
update developer contact email
2023-12-11 13:43:13 -05:00
pair_lj_cut_coul_msm_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_cut_coul_msm_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_cut_gpu.cpp
remove dead code
2024-02-20 05:14:58 -05:00
pair_lj_cut_dipole_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_dipole_long_gpu.cpp
even more constant cleanup
2024-02-06 00:57:46 -05:00
pair_lj_cut_dipole_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_cut_tip4p_long_gpu.cpp
even more constant cleanup
2024-02-06 00:57:46 -05:00
pair_lj_cut_tip4p_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_expand_coul_long_gpu.cpp
even more constant cleanup
2024-02-06 00:57:46 -05:00
pair_lj_expand_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_expand_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_expand_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_gromacs_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_gromacs_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_sf_dipole_sf_gpu.cpp
remove dead code
2024-02-20 05:14:58 -05:00
pair_lj_sf_dipole_sf_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_smooth_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_smooth_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_coul_long_gpu.cpp
even more constant cleanup
2024-02-06 00:57:46 -05:00
pair_lj_spica_coul_long_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_lj_spica_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_lj_spica_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_mdpd_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_mdpd_gpu.h
Added the GPU version of pair edpd and mdpd
2023-12-05 13:34:37 -06:00
pair_mie_cut_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_mie_cut_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_morse_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_morse_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_resquared_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_resquared_gpu.h
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_soft_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_soft_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_sph_heatconduction_gpu.cpp
Fixed bugs with sph gpu pair styles
2024-03-18 13:27:21 -05:00
pair_sph_heatconduction_gpu.h
Added the GPU version of sph/heatconduction
2023-12-09 15:15:13 -06:00
pair_sph_lj_gpu.cpp
Fixed bugs with sph gpu pair styles
2024-03-18 13:27:21 -05:00
pair_sph_lj_gpu.h
Added pair style sph/lj/gpu in src/GPU, removed commented codes
2023-12-07 14:33:47 -06:00
pair_sph_taitwater_gpu.cpp
Fixed bugs with sph gpu pair styles
2024-03-18 13:27:21 -05:00
pair_sph_taitwater_gpu.h
Added pair sph/taitwater/gpu in src/GPU
2023-12-08 00:10:01 -06:00
pair_sw_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_sw_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_table_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_table_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_gpu.cpp
more constant cleanups
2024-02-06 00:28:58 -05:00
pair_tersoff_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_mod_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_tersoff_mod_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_tersoff_zbl_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_tersoff_zbl_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_ufm_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_ufm_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_vashishta_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_vashishta_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa_colloid_gpu.cpp
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
pair_yukawa_colloid_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_yukawa_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_yukawa_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pair_zbl_gpu.cpp
Misc Improvements to GPU Package
2023-03-05 21:03:12 -08:00
pair_zbl_gpu.h
update developer reference text
2022-10-24 11:08:26 -04:00
pppm_gpu.cpp
use simpler std::string concatenation instead of implicit fmt::format() processing
2025-01-31 17:49:59 -05:00
pppm_gpu.h
update developer reference text
2022-10-24 11:08:26 -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.