ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5948 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-04-15 22:35:04 +00:00
parent 8ff0659bae
commit 91c348d195
1 changed files with 26 additions and 8 deletions
Download Patch File Download Diff File Expand all files Collapse all files

34
src/GPU/pair_gayberne_gpu.cpp
View File

@ -23,6 +23,7 @@
#include "math_extra.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_ellipsoid.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
@ -73,6 +74,9 @@ enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp),
gpu_mode(GPU_PAIR)
{
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all("Pair gayberne requires atom style ellipsoid");
}
/* ----------------------------------------------------------------------
@ -101,17 +105,21 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
if (gpu_mode == GPU_NEIGH) {
inum = atom->nlocal;
/* MIKE: this arg of atom->quat needs to be modified
gpulist = gb_gpu_compute_n(ntimestep, neighbor->ago, inum, nall,
atom->x, atom->type, domain->sublo, domain->subhi,
eflag, vflag, eflag_atom, vflag_atom, host_start,
cpu_time, success, atom->quat);
*/
} else {
inum = list->inum;
/* MIKE: this arg of atom->quat needs to be modified
olist = gb_gpu_compute(ntimestep, neighbor->ago, inum, nall, atom->x,
atom->type, list->ilist, list->numneigh,
list->firstneigh, eflag, vflag, eflag_atom,
vflag_atom, host_start, cpu_time, success,
atom->quat);
*/
}
if (!success)
error->one("Out of memory on GPGPU");
@ -206,10 +214,12 @@ void PairGayBerneGPU::cpu_compute(int start, int eflag, int vflag)
double fforce[3],ttor[3],rtor[3],r12[3];
double a1[3][3],b1[3][3],g1[3][3],a2[3][3],b2[3][3],g2[3][3],temp[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
double *iquat,*jquat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
double **x = atom->x;
double **f = atom->f;
double **quat = atom->quat;
double **tor = atom->torque;
int *type = atom->type;
int nlocal = atom->nlocal;
@ -227,7 +237,8 @@ void PairGayBerneGPU::cpu_compute(int start, int eflag, int vflag)
itype = type[i];
if (form[itype][itype] == ELLIPSE_ELLIPSE) {
MathExtra::quat_to_mat_trans(quat[i],a1);
iquat = bonus[ellipsoid[i]].quat;
MathExtra::quat_to_mat_trans(iquat,a1);
MathExtra::diag_times3(well[itype],a1,temp);
MathExtra::transpose_times3(a1,temp,b1);
MathExtra::diag_times3(shape2[itype],a1,temp);
@ -271,7 +282,8 @@ void PairGayBerneGPU::cpu_compute(int start, int eflag, int vflag)
break;
case SPHERE_ELLIPSE:
MathExtra::quat_to_mat_trans(quat[j],a2);
jquat = bonus[ellipsoid[j]].quat;
MathExtra::quat_to_mat_trans(jquat,a2);
MathExtra::diag_times3(well[jtype],a2,temp);
MathExtra::transpose_times3(a2,temp,b2);
MathExtra::diag_times3(shape2[jtype],a2,temp);
@ -286,7 +298,8 @@ void PairGayBerneGPU::cpu_compute(int start, int eflag, int vflag)
break;
default:
MathExtra::quat_to_mat_trans(quat[j],a2);
jquat = bonus[ellipsoid[j]].quat;
MathExtra::quat_to_mat_trans(jquat,a2);
MathExtra::diag_times3(well[jtype],a2,temp);
MathExtra::transpose_times3(a2,temp,b2);
MathExtra::diag_times3(shape2[jtype],a2,temp);
@ -327,10 +340,12 @@ void PairGayBerneGPU::cpu_compute(int *nbors, int start, int eflag, int vflag)
double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
double fforce[3],ttor[3],rtor[3],r12[3];
double a1[3][3],b1[3][3],g1[3][3],a2[3][3],b2[3][3],g2[3][3],temp[3][3];
double *iquat,*jquat;
AtomVecEllipsoid::Bonus *bonus = avec->bonus;
int *ellipsoid = atom->ellipsoid;
double **x = atom->x;
double **f = atom->f;
double **quat = atom->quat;
double **tor = atom->torque;
int *type = atom->type;
int nlocal = atom->nlocal;
@ -343,7 +358,8 @@ void PairGayBerneGPU::cpu_compute(int *nbors, int start, int eflag, int vflag)
itype = type[i];
if (form[itype][itype] == ELLIPSE_ELLIPSE) {
MathExtra::quat_to_mat_trans(quat[i],a1);
iquat = bonus[ellipsoid[j]].quat;
MathExtra::quat_to_mat_trans(iquat,a1);
MathExtra::diag_times3(well[itype],a1,temp);
MathExtra::transpose_times3(a1,temp,b1);
MathExtra::diag_times3(shape2[itype],a1,temp);
@ -389,7 +405,8 @@ void PairGayBerneGPU::cpu_compute(int *nbors, int start, int eflag, int vflag)
break;
case SPHERE_ELLIPSE:
MathExtra::quat_to_mat_trans(quat[j],a2);
jquat = bonus[ellipsoid[j]].quat;
MathExtra::quat_to_mat_trans(jquat,a2);
MathExtra::diag_times3(well[jtype],a2,temp);
MathExtra::transpose_times3(a2,temp,b2);
MathExtra::diag_times3(shape2[jtype],a2,temp);
@ -404,7 +421,8 @@ void PairGayBerneGPU::cpu_compute(int *nbors, int start, int eflag, int vflag)
break;
default:
MathExtra::quat_to_mat_trans(quat[j],a2);
jquat = bonus[ellipsoid[j]].quat;
MathExtra::quat_to_mat_trans(jquat,a2);
MathExtra::diag_times3(well[jtype],a2,temp);
MathExtra::transpose_times3(a2,temp,b2);
MathExtra::diag_times3(shape2[jtype],a2,temp);