forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
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205833eaad
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@ -27,6 +27,8 @@ action () {
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action fix_gpu.cpp
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action fix_gpu.h
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action gpu_extra.h
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action pair_beck_gpu.cpp
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action pair_beck_gpu.h
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action pair_born_coul_long_gpu.cpp pair_born_coul_long.cpp
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action pair_born_coul_long_gpu.h pair_born_coul_long.cpp
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action pair_born_coul_wolf_gpu.cpp
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@ -75,6 +77,8 @@ action pair_lj_cut_coul_dsf_gpu.cpp
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action pair_lj_cut_coul_dsf_gpu.h
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action pair_lj_cut_coul_long_gpu.cpp pair_lj_cut_coul_long.cpp
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action pair_lj_cut_coul_long_gpu.h pair_lj_cut_coul_long.cpp
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action pair_lj_cut_coul_msm_gpu.cpp
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action pair_lj_cut_coul_msm_gpu.h
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action pair_lj_cut_gpu.cpp
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action pair_lj_cut_gpu.h
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action pair_lj_expand_gpu.cpp
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@ -83,10 +87,16 @@ action pair_lj_sdk_coul_long_gpu.cpp pair_lj_sdk_coul_long.cpp
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action pair_lj_sdk_coul_long_gpu.h pair_lj_sdk_coul_long.cpp
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action pair_lj_sdk_gpu.cpp pair_lj_sdk.cpp
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action pair_lj_sdk_gpu.h pair_lj_sdk.cpp
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action pair_mie_cut_gpu.cpp
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action pair_mie_cut_gpu.h
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action pair_morse_gpu.cpp
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action pair_morse_gpu.h
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action pair_resquared_gpu.cpp pair_resquared.cpp
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action pair_resquared_gpu.h pair_resquared.cpp
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action pair_soft_gpu.cpp
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action pair_soft_gpu.h
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action pair_sw_gpu.cpp pair_sw.cpp
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action pair_sw_gpu.h pair_sw.h
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action pair_table_gpu.cpp pair_table.cpp
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action pair_table_gpu.h pair_table.cpp
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action pair_yukawa_colloid_gpu.cpp pair_yukawa_colloid.cpp
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@ -17,6 +17,8 @@
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#include "atom.h"
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#include "force.h"
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#include "pair.h"
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#include "pair_hybrid.h"
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#include "pair_hybrid_overlay.h"
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#include "respa.h"
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#include "input.h"
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#include "timer.h"
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@ -38,7 +40,7 @@ extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
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const int first_gpu, const int last_gpu,
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const int gpu_mode, const double particle_split,
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const int nthreads, const int t_per_atom,
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const double cell_size);
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const double cell_size, char *opencl_flags);
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extern void lmp_clear_device();
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extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
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double **vatom, double *virial, double &ecoul);
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@ -103,6 +105,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
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double cell_size = -1;
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int iarg = 7;
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char *opencl_flags = NULL;
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while (iarg < narg) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix GPU command");
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@ -112,6 +115,8 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
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nthreads = force->inumeric(FLERR,arg[iarg+1]);
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else if (strcmp(arg[iarg],"cellsize") == 0)
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cell_size = force->numeric(FLERR,arg[iarg+1]);
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else if (strcmp(arg[iarg],"device") == 0)
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opencl_flags = arg[iarg+1];
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else
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error->all(FLERR,"Illegal fix GPU command");
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@ -128,7 +133,7 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
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int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
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_gpu_mode, _particle_split, nthreads,
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threads_per_atom, cell_size);
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threads_per_atom, cell_size, opencl_flags);
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GPU_EXTRA::check_flag(gpu_flag,error,world);
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}
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@ -165,21 +170,24 @@ void FixGPU::init()
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force->pair_match("hybrid/overlay",1) != NULL)
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error->all(FLERR,"GPU 'split' must be positive for hybrid pair styles");
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// Make sure fdotr virial is not accumulated multiple times
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if (force->pair_match("hybrid",1) != NULL) {
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PairHybrid *hybrid = (PairHybrid *) force->pair;
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for (int i = 0; i < hybrid->nstyles; i++)
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if (strstr(hybrid->keywords[i],"/gpu")==NULL)
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force->pair->no_virial_fdotr_compute = 1;
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} else if (force->pair_match("hybrid/overlay",1) != NULL) {
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PairHybridOverlay *hybrid = (PairHybridOverlay *) force->pair;
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for (int i = 0; i < hybrid->nstyles; i++)
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if (strstr(hybrid->keywords[i],"/gpu")==NULL)
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force->pair->no_virial_fdotr_compute = 1;
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}
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// r-RESPA support
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if (strstr(update->integrate_style,"respa")) {
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if (strstr(update->integrate_style,"respa"))
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_nlevels_respa = ((Respa *) update->integrate)->nlevels;
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// need to check that gpu accelerated styles are at the outmost levels
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if ((force->pair_match("/gpu",0) != NULL) &&
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(((Respa *) update->integrate)->level_pair != _nlevels_respa-1))
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error->all(FLERR,"GPU pair style must be at outermost respa level");
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if ((force->kspace_match("/gpu",0) != NULL) &&
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(((Respa *) update->integrate)->level_kspace != _nlevels_respa-1))
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error->all(FLERR,"GPU Kspace style must be at outermost respa level");
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}
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}
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/* ---------------------------------------------------------------------- */
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@ -194,8 +202,9 @@ void FixGPU::setup(int vflag)
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if (strstr(update->integrate_style,"verlet"))
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post_force(vflag);
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else {
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// In setup only, all forces calculated on gpu are put in the outer level
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((Respa *) update->integrate)->copy_flevel_f(_nlevels_respa-1);
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post_force_respa(vflag,_nlevels_respa-1,0);
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post_force(vflag);
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((Respa *) update->integrate)->copy_f_flevel(_nlevels_respa-1);
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}
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}
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@ -241,7 +250,7 @@ void FixGPU::min_post_force(int vflag)
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void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
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{
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if (ilevel == _nlevels_respa-1) post_force(vflag);
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post_force(vflag);
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}
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/* ---------------------------------------------------------------------- */
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@ -252,3 +261,4 @@ double FixGPU::memory_usage()
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// Memory usage currently returned by pair routine
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return bytes;
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}
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@ -52,6 +52,12 @@ namespace GPU_EXTRA {
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else if (all_success == -9)
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error->all(FLERR,
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"CPU neighbor lists must be used for ellipsoid/sphere mix.");
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else if (all_success == -10)
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error->all(FLERR,
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"Invalid threads_per_atom specified.");
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else if (all_success == -11)
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error->all(FLERR,
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"Invalid custom OpenCL parameter string.");
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else
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error->all(FLERR,"Unknown error in GPU library");
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}
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@ -110,8 +116,19 @@ E: CPU neighbor lists must be used for ellipsoid/sphere mix
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When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
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spherical particles, the neighbor list must be built on the CPU
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E: Invalid threads_per_atom specified.
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For 3-body potentials on the GPU, the threads_per_atom setting cannot be
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greater than 4 for NVIDIA GPUs.
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E: Unknown error in GPU library
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Self-explanatory.
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E: Invalid custom OpenCL parameter string.
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There are not enough or too many parameters in the custom string for package
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GPU.
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*/
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@ -78,7 +78,7 @@ FFT_SCALAR* PPPM_GPU_API(init)(const int nlocal, const int nall, FILE *screen,
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const double slab_volfactor,
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const int nx_pppm, const int ny_pppm,
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const int nz_pppm, const bool split,
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int &success);
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const bool respa, int &success);
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void PPPM_GPU_API(clear)(const double poisson_time);
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int PPPM_GPU_API(spread)(const int ago, const int nlocal, const int nall,
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double **host_x, int *host_type, bool &success,
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@ -152,6 +152,10 @@ void PPPMGPU::init()
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// GPU precision specific init
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bool respa_value=false;
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if (strstr(update->integrate_style,"respa"))
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respa_value=true;
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if (order>8)
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error->all(FLERR,"Cannot use order greater than 8 with pppm/gpu.");
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PPPM_GPU_API(clear)(poisson_time);
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@ -162,7 +166,7 @@ void PPPMGPU::init()
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order, nxlo_out, nylo_out, nzlo_out, nxhi_out,
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nyhi_out, nzhi_out, rho_coeff, &data,
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slab_volfactor,nx_pppm,ny_pppm,nz_pppm,
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kspace_split,success);
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kspace_split,respa_value,success);
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GPU_EXTRA::check_flag(success,error,world);
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