2012-01-25 23:31:54 +08:00
|
|
|
// **************************************************************************
|
|
|
|
|
// lal_table.cu
|
|
|
|
|
// -------------------
|
|
|
|
|
// Trung Dac Nguyen (ORNL)
|
|
|
|
|
//
|
|
|
|
|
// Device code for acceleration of the table pair style
|
|
|
|
|
//
|
|
|
|
|
// __________________________________________________________________________
|
|
|
|
|
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
|
|
|
// __________________________________________________________________________
|
|
|
|
|
//
|
|
|
|
|
// begin :
|
|
|
|
|
// email : nguyentd@ornl.gov
|
|
|
|
|
// ***************************************************************************/
|
|
|
|
|
|
|
|
|
|
#ifdef NV_KERNEL
|
|
|
|
|
#include "lal_aux_fun1.h"
|
|
|
|
|
#ifndef _DOUBLE_DOUBLE
|
2012-08-21 21:57:32 +08:00
|
|
|
texture<float4> pos_tex;
|
|
|
|
|
#else
|
|
|
|
|
texture<int4,1> pos_tex;
|
2012-01-25 23:31:54 +08:00
|
|
|
#endif
|
2012-08-21 21:57:32 +08:00
|
|
|
#else
|
|
|
|
|
#define pos_tex x_
|
2012-01-25 23:31:54 +08:00
|
|
|
#endif
|
|
|
|
|
|
|
|
|
|
#define LOOKUP 0
|
|
|
|
|
#define LINEAR 1
|
|
|
|
|
#define SPLINE 2
|
|
|
|
|
#define BITMAP 3
|
|
|
|
|
|
|
|
|
|
#ifndef __UNION_INT_FLOAT
|
|
|
|
|
#define __UNION_INT_FLOAT
|
|
|
|
|
typedef union {
|
|
|
|
|
int i;
|
|
|
|
|
float f;
|
|
|
|
|
} union_int_float;
|
|
|
|
|
#endif
|
|
|
|
|
|
|
|
|
|
/// ---------------- LOOKUP -------------------------------------------------
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
const int lj_types,
|
|
|
|
|
__global numtyp *cutsq,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
sp_lj[0]=sp_lj_in[0];
|
|
|
|
|
sp_lj[1]=sp_lj_in[1];
|
|
|
|
|
sp_lj[2]=sp_lj_in[2];
|
|
|
|
|
sp_lj[3]=sp_lj_in[3];
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype*lj_types+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
force = factor_lj * coeff3[idx].z;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable < tlm1)
|
|
|
|
|
e = coeff3[idx].y;
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_fast(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
__global numtyp *cutsq_in,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
if (tid<4)
|
|
|
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
|
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
|
|
|
cutsq[tid]=cutsq_in[tid];
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
__syncthreads();
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int iw=ix.w;
|
|
|
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
force = factor_lj * coeff3[idx].z;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable < tlm1)
|
|
|
|
|
e = coeff3[idx].y;
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
/// ---------------- LINEAR -------------------------------------------------
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_linear(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
const int lj_types,
|
|
|
|
|
__global numtyp *cutsq,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
sp_lj[0]=sp_lj_in[0];
|
|
|
|
|
sp_lj[1]=sp_lj_in[1];
|
|
|
|
|
sp_lj[2]=sp_lj_in[2];
|
|
|
|
|
sp_lj[3]=sp_lj_in[3];
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype*lj_types+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp fraction=(numtyp)0;
|
|
|
|
|
numtyp value = (numtyp)0;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
fraction = (rsq - coeff3[idx].x) * coeff2[mtype].y;
|
|
|
|
|
value = coeff3[idx].z + fraction*coeff4[idx].z;
|
|
|
|
|
force = factor_lj * value;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable < tlm1)
|
|
|
|
|
e = coeff3[idx].y + fraction*coeff4[idx].y;
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_linear_fast(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
__global numtyp *cutsq_in,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
if (tid<4)
|
|
|
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
|
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
|
|
|
cutsq[tid]=cutsq_in[tid];
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
__syncthreads();
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int iw=ix.w;
|
|
|
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp fraction=(numtyp)0;
|
|
|
|
|
numtyp value = (numtyp)0;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
fraction = (rsq - coeff3[idx].x) * coeff2[mtype].y;
|
|
|
|
|
value = coeff3[idx].z + fraction*coeff4[idx].z;
|
|
|
|
|
force = factor_lj * value;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable < tlm1)
|
|
|
|
|
e = coeff3[idx].y + fraction*coeff4[idx].y;
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
/// ---------------- SPLINE -------------------------------------------------
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_spline(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
const int lj_types,
|
|
|
|
|
__global numtyp *cutsq,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
sp_lj[0]=sp_lj_in[0];
|
|
|
|
|
sp_lj[1]=sp_lj_in[1];
|
|
|
|
|
sp_lj[2]=sp_lj_in[2];
|
|
|
|
|
sp_lj[3]=sp_lj_in[3];
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype*lj_types+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp a = (numtyp)0;
|
|
|
|
|
numtyp b = (numtyp)0;
|
|
|
|
|
numtyp value = (numtyp)0;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
b = (rsq - coeff3[idx].x) * coeff2[mtype].y;
|
|
|
|
|
a = (numtyp)1.0 - b;
|
|
|
|
|
value = a * coeff3[idx].z + b * coeff3[idx+1].z +
|
|
|
|
|
((a*a*a-a)*coeff4[idx].z + (b*b*b-b)*coeff4[idx+1].z) *
|
|
|
|
|
coeff2[mtype].z;
|
|
|
|
|
force = factor_lj * value;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
e = a * coeff3[idx].y + b * coeff3[idx+1].y +
|
|
|
|
|
((a*a*a-a)*coeff4[idx].y + (b*b*b-b)*coeff4[idx+1].y) *
|
|
|
|
|
coeff2[mtype].z;
|
|
|
|
|
}
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_spline_fast(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
__global numtyp *cutsq_in,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
if (tid<4)
|
|
|
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
|
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
|
|
|
cutsq[tid]=cutsq_in[tid];
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
__syncthreads();
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int iw=ix.w;
|
|
|
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp a = (numtyp)0;
|
|
|
|
|
numtyp b = (numtyp)0;
|
|
|
|
|
numtyp value = (numtyp)0;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
itable = (rsq - coeff2[mtype].x) * coeff2[mtype].y;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
b = (rsq - coeff3[idx].x) * coeff2[mtype].y;
|
|
|
|
|
a = (numtyp)1.0 - b;
|
|
|
|
|
value = a * coeff3[idx].z + b * coeff3[idx+1].z +
|
|
|
|
|
((a*a*a-a)*coeff4[idx].z + (b*b*b-b)*coeff4[idx+1].z) *
|
|
|
|
|
coeff2[mtype].z;
|
|
|
|
|
force = factor_lj * value;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable < tlm1) {
|
|
|
|
|
e = a * coeff3[idx].y + b * coeff3[idx+1].y +
|
|
|
|
|
((a*a*a-a)*coeff4[idx].y + (b*b*b-b)*coeff4[idx+1].y) *
|
|
|
|
|
coeff2[mtype].z;
|
|
|
|
|
}
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
/// ---------------- BITMAP -------------------------------------------------
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_bitmap(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global int *nshiftbits, __global int *nmask,
|
|
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
const int lj_types,
|
|
|
|
|
__global numtyp *cutsq,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
sp_lj[0]=sp_lj_in[0];
|
|
|
|
|
sp_lj[1]=sp_lj_in[1];
|
|
|
|
|
sp_lj[2]=sp_lj_in[2];
|
|
|
|
|
sp_lj[3]=sp_lj_in[3];
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int itype=ix.w;
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype*lj_types+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp fraction=(numtyp)0;
|
|
|
|
|
numtyp value = (numtyp)0;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
union_int_float rsq_lookup;
|
|
|
|
|
rsq_lookup.f = rsq;
|
|
|
|
|
itable = rsq_lookup.i & nmask[mtype];
|
|
|
|
|
itable >>= nshiftbits[mtype];
|
|
|
|
|
if (itable <= tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
fraction = (rsq_lookup.f - coeff3[idx].x) * coeff4[idx].w;
|
|
|
|
|
value = coeff3[idx].z + fraction*coeff4[idx].z;
|
|
|
|
|
force = factor_lj * value;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable <= tlm1)
|
|
|
|
|
e = coeff3[idx].y + fraction*coeff4[idx].y;
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
__kernel void k_table_bitmap_fast(__global numtyp4 *x_, __global int *tabindex,
|
2012-01-25 23:31:54 +08:00
|
|
|
__global int *nshiftbits, __global int *nmask,
|
|
|
|
|
__global numtyp4* coeff2,
|
|
|
|
|
__global numtyp4 *coeff3,
|
|
|
|
|
__global numtyp4 *coeff4,
|
|
|
|
|
__global numtyp *cutsq_in,
|
|
|
|
|
__global numtyp* sp_lj_in,
|
|
|
|
|
__global int *dev_nbor, __global int *dev_packed,
|
|
|
|
|
__global acctyp4 *ans, __global acctyp *engv,
|
|
|
|
|
const int eflag, const int vflag, const int inum,
|
|
|
|
|
const int nbor_pitch, const int t_per_atom,
|
|
|
|
|
int tablength) {
|
|
|
|
|
int tid, ii, offset;
|
|
|
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
|
|
|
|
|
|
__local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
|
|
|
|
__local numtyp sp_lj[4];
|
|
|
|
|
if (tid<4)
|
|
|
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
|
|
|
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
|
|
|
|
cutsq[tid]=cutsq_in[tid];
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
acctyp energy=(acctyp)0;
|
|
|
|
|
acctyp4 f;
|
|
|
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
|
|
|
acctyp virial[6];
|
|
|
|
|
for (int i=0; i<6; i++)
|
|
|
|
|
virial[i]=(acctyp)0;
|
|
|
|
|
|
|
|
|
|
__syncthreads();
|
|
|
|
|
|
|
|
|
|
int tlm1 = tablength - 1;
|
|
|
|
|
|
|
|
|
|
if (ii<inum) {
|
|
|
|
|
__global int *nbor, *list_end;
|
|
|
|
|
int i, numj, n_stride;
|
|
|
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
|
|
|
n_stride,list_end,nbor);
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
2012-01-25 23:31:54 +08:00
|
|
|
int iw=ix.w;
|
|
|
|
|
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
|
|
|
|
|
|
|
|
|
numtyp factor_lj;
|
|
|
|
|
for ( ; nbor<list_end; nbor+=n_stride) {
|
|
|
|
|
|
|
|
|
|
int j=*nbor;
|
|
|
|
|
factor_lj = sp_lj[sbmask(j)];
|
|
|
|
|
j &= NEIGHMASK;
|
|
|
|
|
|
2012-08-21 21:57:32 +08:00
|
|
|
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
|
2012-01-25 23:31:54 +08:00
|
|
|
int mtype=itype+jx.w;
|
|
|
|
|
int tbindex = tabindex[mtype];
|
|
|
|
|
|
|
|
|
|
// Compute r12
|
|
|
|
|
numtyp delx = ix.x-jx.x;
|
|
|
|
|
numtyp dely = ix.y-jx.y;
|
|
|
|
|
numtyp delz = ix.z-jx.z;
|
|
|
|
|
numtyp rsq = delx*delx+dely*dely+delz*delz;
|
|
|
|
|
|
|
|
|
|
if (rsq<cutsq[mtype]) {
|
|
|
|
|
int itable=0,idx;
|
|
|
|
|
numtyp fraction=(numtyp)0;
|
|
|
|
|
numtyp value = (numtyp)0;
|
|
|
|
|
numtyp force = (numtyp)0;
|
|
|
|
|
union_int_float rsq_lookup;
|
|
|
|
|
rsq_lookup.f = rsq;
|
|
|
|
|
itable = rsq_lookup.i & nmask[mtype];
|
|
|
|
|
itable >>= nshiftbits[mtype];
|
|
|
|
|
if (itable <= tlm1) {
|
|
|
|
|
idx = itable + tbindex*tablength;
|
|
|
|
|
fraction = (rsq_lookup.f - coeff3[idx].x) * coeff4[idx].w;
|
|
|
|
|
value = coeff3[idx].z + fraction*coeff4[idx].z;
|
|
|
|
|
force = factor_lj * value;
|
|
|
|
|
} else force = (numtyp)0.0;
|
|
|
|
|
|
|
|
|
|
f.x+=delx*force;
|
|
|
|
|
f.y+=dely*force;
|
|
|
|
|
f.z+=delz*force;
|
|
|
|
|
|
|
|
|
|
if (eflag>0) {
|
|
|
|
|
numtyp e = (numtyp)0.0;
|
|
|
|
|
if (itable <= tlm1)
|
|
|
|
|
e = coeff3[idx].y + fraction*coeff4[idx].y;
|
|
|
|
|
energy+=factor_lj*e;
|
|
|
|
|
}
|
|
|
|
|
if (vflag>0) {
|
|
|
|
|
virial[0] += delx*delx*force;
|
|
|
|
|
virial[1] += dely*dely*force;
|
|
|
|
|
virial[2] += delz*delz*force;
|
|
|
|
|
virial[3] += delx*dely*force;
|
|
|
|
|
virial[4] += delx*delz*force;
|
|
|
|
|
virial[5] += dely*delz*force;
|
|
|
|
|
}
|
|
|
|
|
}
|
|
|
|
|
|
|
|
|
|
} // for nbor
|
|
|
|
|
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
|
|
|
|
|
ans,engv);
|
|
|
|
|
} // if ii
|
|
|
|
|
}
|
