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MakefileH A D04-Mar-2020137 41

Makefile.commonH A D04-Mar-20203.7 KiB12476

Makefile.cudalibH A D04-Mar-20202.1 KiB8852

Makefile.defaultsH A D04-Mar-2020354 206

Makefile.lammpsH A D04-Mar-2020373 85

READMEH A D04-Mar-20202.1 KiB6046

atom_vec_angle_cuda.cuH A D04-Mar-20203.8 KiB8651

atom_vec_angle_cuda_cu.hH A D04-Mar-20201.3 KiB1613

atom_vec_atomic_cuda.cuH A D04-Mar-20203.7 KiB8651

atom_vec_atomic_cuda_cu.hH A D04-Mar-20201.3 KiB1613

atom_vec_charge_cuda.cuH A D04-Mar-20203.8 KiB8651

atom_vec_charge_cuda_cu.hH A D04-Mar-20201.3 KiB1613

atom_vec_cuda.cuH A D04-Mar-202021 KiB629428

atom_vec_cuda_cu.hH A D04-Mar-20200 10

atom_vec_cuda_kernel.cuH A D04-Mar-202014.3 KiB513334

atom_vec_full_cuda.cuH A D04-Mar-20203.9 KiB8651

atom_vec_full_cuda_cu.hH A D04-Mar-20201.2 KiB1613

comm_cuda.cuH A D04-Mar-202017.5 KiB540372

comm_cuda_cu.hH A D04-Mar-20202 KiB3611

comm_cuda_kernel.cuH A D04-Mar-20209.8 KiB395266

compute_temp_cuda.cuH A D04-Mar-20204.9 KiB12780

compute_temp_cuda_cu.hH A D04-Mar-20201.1 KiB294

compute_temp_cuda_kernel.cuH A D04-Mar-20204.1 KiB11977

compute_temp_partial_cuda.cuH A D04-Mar-20206.9 KiB165106

compute_temp_partial_cuda_cu.hH A D04-Mar-20201.5 KiB316

compute_temp_partial_cuda_kernel.cuH A D04-Mar-20205.3 KiB162112

crm_cuda_utils.cuH A D04-Mar-202023.6 KiB920656

cuda.cuH A D04-Mar-2020641 2318

cuda_common.hH A D04-Mar-202012.2 KiB345269

cuda_cu.hH A D04-Mar-202071 21

cuda_data.cuH A D04-Mar-20205 KiB221165

cuda_data_cu.hH A D04-Mar-2020819 149

cuda_data_kernel.cuH A D04-Mar-20203.9 KiB196140

cuda_kernel.cuH A D04-Mar-20200 10

cuda_pair.cuH A D04-Mar-202041.1 KiB1,016780

cuda_pair_cu.hH A D04-Mar-20201.3 KiB317

cuda_pair_kernel.cuH A D04-Mar-202042.8 KiB1,4381,074

cuda_pair_virial_kernel_nc.cuH A D04-Mar-20203.8 KiB12785

cuda_precision.hH A D04-Mar-20205.3 KiB278200

cuda_shared.hH A D04-Mar-20209.6 KiB371307

cuda_wrapper.cuH A D04-Mar-202010.5 KiB338242

cuda_wrapper_cu.hH A D04-Mar-20202.6 KiB5327

cuda_wrapper_kernel.cuH A D04-Mar-2020907 250

domain.cuH A D04-Mar-20207.2 KiB203129

domain_cu.hH A D04-Mar-20201.2 KiB305

domain_kernel.cuH A D04-Mar-20207.2 KiB294225

fft3d_cuda.cuH A D04-Mar-20202.7 KiB10468

fft3d_cuda_cu.hH A D04-Mar-20201.3 KiB316

fft3d_cuda_kernel.cuH A D04-Mar-20202.1 KiB4719

fix_addforce_cuda.cuH A D04-Mar-20203.5 KiB9456

fix_addforce_cuda_cu.hH A D04-Mar-20201.1 KiB283

fix_addforce_cuda_kernel.cuH A D04-Mar-20202.9 KiB9151

fix_aveforce_cuda.cuH A D04-Mar-20204 KiB10865

fix_aveforce_cuda_cu.hH A D04-Mar-20201.2 KiB294

fix_aveforce_cuda_kernel.cuH A D04-Mar-20203 KiB9757

fix_enforce2d_cuda.cuH A D04-Mar-20202.1 KiB5628

fix_enforce2d_cuda_cu.hH A D04-Mar-20201 KiB283

fix_enforce2d_cuda_kernel.cuH A D04-Mar-20201.1 KiB359

fix_freeze_cuda.cuH A D04-Mar-20203.5 KiB9957

fix_freeze_cuda_cu.hH A D04-Mar-20201 KiB283

fix_freeze_cuda_kernel.cuH A D04-Mar-20202.5 KiB8849

fix_gravity_cuda.cuH A D04-Mar-20203.4 KiB9354

fix_gravity_cuda_cu.hH A D04-Mar-20201.1 KiB283

fix_gravity_cuda_kernel.cuH A D04-Mar-20201.3 KiB3711

fix_nh_cuda.cuH A D04-Mar-20209.7 KiB256183

fix_nh_cuda_cu.hH A D04-Mar-20202 KiB338

fix_nh_cuda_kernel.cuH A D04-Mar-20205.1 KiB206139

fix_nve_cuda.cuH A D04-Mar-20205.7 KiB13590

fix_nve_cuda_cu.hH A D04-Mar-20201.2 KiB294

fix_nve_cuda_kernel.cuH A D04-Mar-20204.3 KiB167108

fix_set_force_cuda.cuH A D04-Mar-20203.5 KiB9756

fix_set_force_cuda_cu.hH A D04-Mar-20201.1 KiB283

fix_set_force_cuda_kernel.cuH A D04-Mar-20202.5 KiB8746

fix_shake_cuda.cuH A D04-Mar-202011 KiB298218

fix_shake_cuda_cu.hH A D04-Mar-20201.8 KiB3510

fix_shake_cuda_kernel.cuH A D04-Mar-202033.6 KiB1,061775

fix_temp_berendsen_cuda.cuH A D04-Mar-20202.2 KiB6732

fix_temp_berendsen_cuda_cu.hH A D04-Mar-20201 KiB283

fix_temp_berendsen_cuda_kernel.cuH A D04-Mar-20201.2 KiB3810

fix_temp_rescale_cuda.cuH A D04-Mar-20202.3 KiB6529

fix_temp_rescale_cuda_cu.hH A D04-Mar-20201 KiB283

fix_temp_rescale_cuda_kernel.cuH A D04-Mar-20201.2 KiB3810

fix_temp_rescale_limit_cuda.cuH A D04-Mar-20202.4 KiB6529

fix_temp_rescale_limit_cuda_cu.hH A D04-Mar-20201.1 KiB283

fix_temp_rescale_limit_cuda_kernel.cuH A D04-Mar-20201.4 KiB4516

fix_viscous_cuda.cuH A D04-Mar-20202.3 KiB6833

fix_viscous_cuda_cu.hH A D04-Mar-20201 KiB283

fix_viscous_cuda_kernel.cuH A D04-Mar-20201.2 KiB3611

neighbor.cuH A D04-Mar-202016.8 KiB365262

neighbor_cu.hH A D04-Mar-20201.2 KiB337

neighbor_kernel.cuH A D04-Mar-202019.2 KiB661477

pair_born_coul_long_cuda.cuH A D04-Mar-20202.2 KiB7937

pair_born_coul_long_cuda_cu.hH A D04-Mar-20201.2 KiB316

pair_born_coul_long_cuda_kernel_nc.cuH A D04-Mar-20201.5 KiB3712

pair_buck_coul_cut_cuda.cuH A D04-Mar-20202.2 KiB7636

pair_buck_coul_cut_cuda_cu.hH A D04-Mar-20201.1 KiB316

pair_buck_coul_long_cuda.cuH A D04-Mar-20202.2 KiB7936

pair_buck_coul_long_cuda_cu.hH A D04-Mar-20201.2 KiB316

pair_buck_cuda.cuH A D04-Mar-20202.2 KiB7837

pair_buck_cuda_cu.hH A D04-Mar-20201.1 KiB316

pair_buck_cuda_kernel_nc.cuH A D04-Mar-20201.4 KiB3611

pair_cg_cmm_coul_cut_cuda.cuH A D04-Mar-20202.2 KiB8236

pair_cg_cmm_coul_cut_cuda_cu.hH A D04-Mar-20201 KiB272

pair_cg_cmm_coul_debye_cuda.cuH A D04-Mar-20202.2 KiB8236

pair_cg_cmm_coul_debye_cuda_cu.hH A D04-Mar-20201 KiB272

pair_cg_cmm_coul_long_cuda.cuH A D04-Mar-20202.2 KiB8236

pair_cg_cmm_coul_long_cuda_cu.hH A D04-Mar-20201 KiB272

pair_cg_cmm_cuda.cuH A D04-Mar-20202.4 KiB8841

pair_cg_cmm_cuda_cu.hH A D04-Mar-20201 KiB272

pair_cg_cmm_cuda_kernel_nc.cuH A D04-Mar-20202.2 KiB5011

pair_eam_cuda.cuH A D04-Mar-202013.9 KiB352244

pair_eam_cuda_cu.hH A D04-Mar-20201.7 KiB349

pair_eam_cuda_kernel_nc.cuH A D04-Mar-20209 KiB342257

pair_gran_hooke_cuda.cuH A D04-Mar-20208.6 KiB202133

pair_gran_hooke_cuda_cu.hH A D04-Mar-20201 KiB272

pair_gran_hooke_cuda_kernel_nc.cuH A D04-Mar-20206.5 KiB228151

pair_lj96_cut_cuda.cuH A D04-Mar-20202.2 KiB8035

pair_lj96_cut_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj96_cut_cuda_kernel_nc.cuH A D04-Mar-20201.3 KiB369

pair_lj_charmm_coul_charmm_cuda.cuH A D04-Mar-20202.7 KiB8040

pair_lj_charmm_coul_charmm_cuda_cu.hH A D04-Mar-20201.1 KiB272

pair_lj_charmm_coul_charmm_cuda_kernel_nc.cuH A D04-Mar-20202.7 KiB7441

pair_lj_charmm_coul_charmm_implicit_cuda.cuH A D04-Mar-20203 KiB8746

pair_lj_charmm_coul_charmm_implicit_cuda_cu.hH A D04-Mar-20201.1 KiB272

pair_lj_charmm_coul_charmm_implicit_cuda_kernel_nc.cuH A D04-Mar-20201.7 KiB4517

pair_lj_charmm_coul_long_cuda.cuH A D04-Mar-20202.3 KiB7737

pair_lj_charmm_coul_long_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_class2_coul_cut_cuda.cuH A D04-Mar-20202.1 KiB7434

pair_lj_class2_coul_cut_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_class2_coul_long_cuda.cuH A D04-Mar-20202.1 KiB7434

pair_lj_class2_coul_long_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_class2_cuda.cuH A D04-Mar-20202.3 KiB7635

pair_lj_class2_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_class2_cuda_kernel_nc.cuH A D04-Mar-20201.3 KiB369

pair_lj_cut_coul_cut_cuda.cuH A D04-Mar-20202.1 KiB7434

pair_lj_cut_coul_cut_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_cut_coul_debye_cuda.cuH A D04-Mar-20202.1 KiB7334

pair_lj_cut_coul_debye_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_cut_coul_long_cuda.cuH A D04-Mar-20202.1 KiB7434

pair_lj_cut_coul_long_cuda_cu.hH A D04-Mar-20201.2 KiB316

pair_lj_cut_cuda.cuH A D04-Mar-20202.3 KiB7635

pair_lj_cut_cuda_cu.hH A D04-Mar-20201.1 KiB316

pair_lj_cut_cuda_kernel_nc.cuH A D04-Mar-20201.3 KiB358

pair_lj_cut_experimental_cuda.cuH A D04-Mar-20202.5 KiB7935

pair_lj_cut_experimental_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_expand_cuda.cuH A D04-Mar-20202.2 KiB7936

pair_lj_expand_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_expand_cuda_kernel_nc.cuH A D04-Mar-20201.4 KiB3611

pair_lj_gromacs_coul_gromacs_cuda.cuH A D04-Mar-20203.4 KiB10463

pair_lj_gromacs_coul_gromacs_cuda_cu.hH A D04-Mar-20201.1 KiB272

pair_lj_gromacs_coul_gromacs_cuda_kernel_nc.cuH A D04-Mar-20201.7 KiB5221

pair_lj_gromacs_cuda.cuH A D04-Mar-20202.4 KiB8546

pair_lj_gromacs_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_gromacs_cuda_kernel_nc.cuH A D04-Mar-20201.8 KiB5122

pair_lj_sdk_coul_cut_cuda.cuH A D04-Mar-20202.2 KiB8236

pair_lj_sdk_coul_cut_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_sdk_coul_debye_cuda.cuH A D04-Mar-20202.2 KiB8236

pair_lj_sdk_coul_debye_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_sdk_coul_long_cuda.cuH A D04-Mar-20202.2 KiB8236

pair_lj_sdk_coul_long_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_sdk_cuda.cuH A D04-Mar-20202.4 KiB8841

pair_lj_sdk_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_sdk_cuda_kernel_nc.cuH A D04-Mar-20202.2 KiB5011

pair_lj_smooth_cuda.cuH A D04-Mar-20202.5 KiB8546

pair_lj_smooth_cuda_cu.hH A D04-Mar-20201 KiB272

pair_lj_smooth_cuda_kernel_nc.cuH A D04-Mar-20202.1 KiB6230

pair_manybody_const.hH A D04-Mar-2020624 177

pair_morse_coul_long_cuda.cuH A D04-Mar-20202.2 KiB8038

pair_morse_coul_long_cuda_cu.hH A D04-Mar-20201.2 KiB316

pair_morse_coul_long_cuda_kernel_nc.cuH A D04-Mar-20201.5 KiB3611

pair_morse_cuda.cuH A D04-Mar-20202.2 KiB7935

pair_morse_cuda_cu.hH A D04-Mar-20201 KiB272

pair_morse_cuda_kernel_nc.cuH A D04-Mar-20201.3 KiB359

pair_sw_cuda.cuH A D04-Mar-20205.4 KiB14093

pair_sw_cuda_cu.hH A D04-Mar-20201.5 KiB4014

pair_sw_cuda_kernel_nc.cuH A D04-Mar-202014.2 KiB458325

pair_tersoff_cuda.cuH A D04-Mar-20206 KiB155105

pair_tersoff_cuda_cu.hH A D04-Mar-20201.5 KiB4316

pair_tersoff_cuda_kernel_nc.cuH A D04-Mar-202038.5 KiB1,098803

pair_virial_compute_cu.hH A D04-Mar-2020980 272

pppm_cuda.cuH A D04-Mar-202021.2 KiB589480

pppm_cuda_cu.hH A D04-Mar-20204 KiB5630

pppm_cuda_kernel.cuH A D04-Mar-202036.5 KiB859633

README

1USER-CUDA library
2Christian Trott, crtrott at sandia.gov
3
4-------------------------------------------------------------------
5
6This directory has source files to build a library that LAMMPS links
7against when using the USER-CUDA package.
8
9This library must be built before LAMMPS is built, so LAMMPS can link
10against it.  The build process also write settings into the
11Makefile.lammps file which are used when files in the src/USER-CUDA
12package are compiled.
13
14Thus if you re-build this library (e.g. for a different precision),
15you MUST re-compile the src/USER-CUDA files as well.  You can force
16this to happen by uninstalling, then re-installing the USER-CUDA
17package (make no-user-cuda; make yes-user-cuda) before doing
18a LAMMPS build.
19
20Build this library in two steps.  First type:
21
22make OPTIONS
23
24where OPTIONS is one or more of the following settings:
25
26precision=N to set the precision level
27  N = 1 for single precision (default)
28  N = 2 for double precision
29  N = 3 for positions in double precision
30  N = 4 for positions and velocities in double precision
31arch=M to set GPU compute capability
32  M = 20 for CC2.0 (GF100/110, e.g. C2050,GTX580,GTX470) (default)
33  M = 21 for CC2.1 (GF104/114,  e.g. GTX560, GTX460, GTX450)
34  M = 13 for CC1.3 (GF200, e.g. C1060, GTX285)
35prec_timer=0/1 to use hi-precision timers
36  0 = do not use them (default)
37  1 = use these timers
38  this is usually only useful for Mac machines
39dbg=0/1 to activate debug mode
40  0 = no debug mode (default)
41  1 = yes debug mode
42  this is only useful for developers
43cufft=1 to determine usage of CUDA FFT library
44  0 = no CUFFT support (default)
45  in the future other CUDA-enabled FFT libraries might be supported
46
47This will write settings to the Makefile.defaults file.
48
49Then type "make" with with no arguments to build the library with the
50new settings.
51
52After the second make, two files should exist in this directory:
53
54liblammpscuda.a		the library LAMMPS will link against
55Makefile.lammps		settings the LAMMPS Makefile will import
56
57Makefile.lammps is created by the make command and will have settings
58consistent with the OPTIONS you selected.  It is used by the LAMMPS
59build, both for compile-time and link-time settings.
60