forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9176 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
parent
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commit
54f60bf717
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@ -49,6 +49,9 @@ namespace GPU_EXTRA {
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else if (all_success == -8)
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error->all(FLERR,
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"GPU particle split must be set to 1 for this pair style.");
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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
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error->all(FLERR,"Unknown error in GPU library");
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}
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@ -102,6 +105,11 @@ E: GPU particle split must be set to 1 for this pair style.
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For this pair style, you cannot run part of the force calculation on
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the host. See the package command.
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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: Unknown error in GPU library
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Self-explanatory.
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@ -39,6 +39,7 @@
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#include "error.h"
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#include "update.h"
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#include "universe.h"
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#include "fix.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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@ -120,9 +121,6 @@ void PPPMGPU::init()
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// NOTE: could free density_brick and vdxyz_brick after PPPM allocates them,
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// before allocating db_gpu and vd_brick down below, if don't need,
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// if do this, make sure to set them to NULL
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// NOTE: delete/realloc of cg necessary b/c packing 4 values per grid pt,
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// not 3 as PPPM does - probably a better way to account for this
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// in PPPM::init()
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destroy_3d_offset(density_brick_gpu,nzlo_out,nylo_out);
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destroy_3d_offset(vd_brick,nzlo_out,nylo_out);
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@ -130,15 +128,11 @@ void PPPMGPU::init()
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PPPM::init();
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if (differentiation_flag == 0) {
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delete cg;
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int (*procneigh)[2] = comm->procneigh;
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cg = new CommGrid(lmp,world,4,1,
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nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
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nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out,
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procneigh[0][0],procneigh[0][1],procneigh[1][0],
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procneigh[1][1],procneigh[2][0],procneigh[2][1]);
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}
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// insure no conflict with fix balance
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for (int i = 0; i < modify->nfix; i++)
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if (strcmp(modify->fix[i]->style,"balance") == 0)
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error->all(FLERR,"Cannot currently use pppm/gpu with fix balance.");
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// unsupported option
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@ -189,6 +183,8 @@ void PPPMGPU::init()
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void PPPMGPU::compute(int eflag, int vflag)
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{
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int i,j;
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int nago;
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if (kspace_split) {
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if (im_real_space) return;
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@ -205,8 +201,12 @@ void PPPMGPU::compute(int eflag, int vflag)
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else evflag = evflag_atom = eflag_global = vflag_global =
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eflag_atom = vflag_atom = 0;
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// If need per-atom energies/virials, also do particle map on host
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// concurrently with GPU calculations
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if (evflag_atom && !peratom_allocate_flag) {
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allocate_peratom();
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cg_peratom->ghost_notify();
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cg_peratom->setup();
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peratom_allocate_flag = 1;
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}
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@ -220,18 +220,6 @@ void PPPMGPU::compute(int eflag, int vflag)
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if (flag != 0)
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error->one(FLERR,"Out of range atoms - cannot compute PPPM");
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// If need per-atom energies/virials, also do particle map on host
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// concurrently with GPU calculations
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if (evflag_atom) {
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memory->destroy(part2grid);
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nmax = atom->nmax;
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memory->create(part2grid,nmax,3,"pppm:part2grid");
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particle_map();
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}
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int i,j;
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// convert atoms from box to lamda coords
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if (triclinic == 0) boxlo = domain->boxlo;
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@ -240,6 +228,15 @@ void PPPMGPU::compute(int eflag, int vflag)
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domain->x2lamda(atom->nlocal);
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}
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// extend size of per-atom arrays if necessary
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if (evflag_atom && atom->nlocal > nmax) {
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memory->destroy(part2grid);
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nmax = atom->nmax;
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memory->create(part2grid,nmax,3,"pppm:part2grid");
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particle_map();
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}
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double t3 = MPI_Wtime();
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// all procs communicate density values from their ghost cells
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@ -280,24 +277,7 @@ void PPPMGPU::compute(int eflag, int vflag)
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// per-atom energy/virial
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// energy includes self-energy correction
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if (evflag_atom) {
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double *q = atom->q;
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int nlocal = atom->nlocal;
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if (eflag_atom) {
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for (i = 0; i < nlocal; i++) {
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eatom[i] *= 0.5;
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eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
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(g_ewald*g_ewald*volume);
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eatom[i] *= qscale;
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}
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}
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if (vflag_atom) {
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for (i = 0; i < nlocal; i++)
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for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
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}
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}
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if (evflag_atom) fieldforce_peratom();
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// sum energy across procs and add in volume-dependent term
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@ -320,6 +300,28 @@ void PPPMGPU::compute(int eflag, int vflag)
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for (i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
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}
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// per-atom energy/virial
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// energy includes self-energy correction
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if (evflag_atom) {
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double *q = atom->q;
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int nlocal = atom->nlocal;
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if (eflag_atom) {
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for (i = 0; i < nlocal; i++) {
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eatom[i] *= 0.5;
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eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
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(g_ewald*g_ewald*volume);
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eatom[i] *= qscale;
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}
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}
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if (vflag_atom) {
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for (i = 0; i < nlocal; i++)
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for (j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
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}
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}
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// 2d slab correction
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if (slabflag) slabcorr();
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@ -555,7 +557,7 @@ void PPPMGPU::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
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if (flag == FORWARD_IK) {
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int offset;
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FFT_SCALAR *dest = &vdx_brick[nzlo_out][nylo_out][4*nxlo_out];
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FFT_SCALAR *dest = &vd_brick[nzlo_out][nylo_out][4*nxlo_out];
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for (int i = 0; i < nlist; i++) {
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offset = 4*list[i];
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dest[offset++] = buf[n++];
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@ -565,7 +567,7 @@ void PPPMGPU::unpack_forward(int flag, FFT_SCALAR *buf, int nlist, int *list)
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} else if (flag == FORWARD_AD) {
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FFT_SCALAR *dest = &u_brick[nzlo_out][nylo_out][nxlo_out];
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for (int i = 0; i < nlist; i++)
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dest[list[i]] = buf[n++];
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dest[list[i]] = buf[i];
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} else if (flag == FORWARD_IK_PERATOM) {
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FFT_SCALAR *esrc = &u_brick[nzlo_out][nylo_out][nxlo_out];
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FFT_SCALAR *v0src = &v0_brick[nzlo_out][nylo_out][nxlo_out];
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@ -690,16 +692,30 @@ double PPPMGPU::memory_usage()
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}
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/* ----------------------------------------------------------------------
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perform and time the 4 FFTs required for N timesteps
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perform and time the 1d FFTs required for N timesteps
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------------------------------------------------------------------------- */
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int PPPMGPU::timing(int n, double &time3d, double &time1d) {
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int PPPMGPU::timing_1d(int n, double &time1d)
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{
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if (im_real_space) {
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time3d = 1.0;
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time1d = 1.0;
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return 4;
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}
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PPPM::timing(n,time3d,time1d);
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PPPM::timing_1d(n,time1d);
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return 4;
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}
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/* ----------------------------------------------------------------------
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perform and time the 3d FFTs required for N timesteps
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------------------------------------------------------------------------- */
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int PPPMGPU::timing_3d(int n, double &time3d)
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{
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if (im_real_space) {
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time3d = 1.0;
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return 4;
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}
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PPPM::timing_3d(n,time3d);
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return 4;
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}
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@ -31,7 +31,8 @@ class PPPMGPU : public PPPM {
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void init();
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void setup();
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void compute(int, int);
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int timing(int, double &, double &);
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int timing_1d(int, double &);
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int timing_3d(int, double &);
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double memory_usage();
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protected:
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@ -67,6 +68,10 @@ Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot currently use pppm/gpu with fix balance.
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Self-explanatory.
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E: Cannot (yet) do analytic differentiation with pppm/gpu.
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Self-explanatory.
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