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lammps/lib/gpu/morse_gpu_kernel.cu
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#ifndef MORSE_GPU_KERNEL
#define MORSE_GPU_KERNEL
#ifdef NV_KERNEL
#include "nv_kernel_def.h"
texture<float4> pos_tex;
#ifdef _DOUBLE_DOUBLE
__inline double4 fetch_pos(const int& i, const double4 *pos)
{
return pos[i];
}
#else
__inline float4 fetch_pos(const int& i, const float4 *pos)
{
return tex1Dfetch(pos_tex, i);
}
#endif
#else
#pragma OPENCL EXTENSION cl_khr_fp64: enable
#define GLOBAL_ID_X get_global_id(0)
#define THREAD_ID_X get_local_id(0)
#define BLOCK_ID_X get_group_id(0)
#define BLOCK_SIZE_X get_local_size(0)
#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE)
#define __inline inline
#define fetch_pos(i,y) x_[i]
#define BLOCK_PAIR 64
#define MAX_SHARED_TYPES 8
#endif
#ifdef _DOUBLE_DOUBLE
#define numtyp double
#define numtyp2 double2
#define numtyp4 double4
#define acctyp double
#define acctyp4 double4
#endif
#ifdef _SINGLE_DOUBLE
#define numtyp float
#define numtyp2 float2
#define numtyp4 float4
#define acctyp double
#define acctyp4 double4
#endif
#ifndef numtyp
#define numtyp float
#define numtyp2 float2
#define numtyp4 float4
#define acctyp float
#define acctyp4 float4
#endif
#define SBBITS 30
#define NEIGHMASK 0x3FFFFFFF
__inline int sbmask(int j) { return j >> SBBITS & 3; }
__kernel void kernel_pair(__global numtyp4 *x_, __global numtyp4 *mor1,
__global numtyp2* mor2, const int lj_types,
__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 tid=THREAD_ID_X;
int ii=mul24((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom);
ii+=tid/t_per_atom;
int offset=tid%t_per_atom;
__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;
if (ii<inum) {
__global int *nbor=dev_nbor+ii;
int i=*nbor;
nbor+=nbor_pitch;
int numj=*nbor;
nbor+=nbor_pitch;
int n_stride;
__global int *list_end;
if (dev_nbor==dev_packed) {
list_end=nbor+mul24(numj,nbor_pitch);
nbor+=mul24(offset,nbor_pitch);
n_stride=mul24(t_per_atom,nbor_pitch);
} else {
nbor=dev_packed+*nbor;
list_end=nbor+numj;
n_stride=t_per_atom;
nbor+=offset;
}
numtyp4 ix=fetch_pos(i,x_); //x_[i];
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;
numtyp4 jx=fetch_pos(j,x_); //x_[j];
int jtype=jx.w;
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp r = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype;
if (r<mor1[mtype].x) {
r=sqrt(r);
numtyp dexp=r-mor1[mtype].z;
dexp=exp(-mor1[mtype].w*dexp);
numtyp dm=dexp*dexp-dexp;
numtyp force = mor1[mtype].y*dm/r*factor_lj;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e=mor2[mtype].x*(dexp*dexp - 2.0*dexp) - mor2[mtype].y;
energy+=e*factor_lj;
}
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
} // if ii
// Reduce answers
if (t_per_atom>1) {
__local acctyp red_acc[6][BLOCK_PAIR];
red_acc[0][tid]=f.x;
red_acc[1][tid]=f.y;
red_acc[2][tid]=f.z;
red_acc[3][tid]=energy;
for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
if (offset < s) {
for (int r=0; r<4; r++)
red_acc[r][tid] += red_acc[r][tid+s];
}
}
f.x=red_acc[0][tid];
f.y=red_acc[1][tid];
f.z=red_acc[2][tid];
energy=red_acc[3][tid];
if (vflag>0) {
for (int r=0; r<6; r++)
red_acc[r][tid]=virial[r];
for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
if (offset < s) {
for (int r=0; r<6; r++)
red_acc[r][tid] += red_acc[r][tid+s];
}
}
for (int r=0; r<6; r++)
virial[r]=red_acc[r][tid];
}
}
// Store answers
if (ii<inum && offset==0) {
__global acctyp *ap1=engv+ii;
if (eflag>0) {
*ap1=energy;
ap1+=inum;
}
if (vflag>0) {
for (int i=0; i<6; i++) {
*ap1=virial[i];
ap1+=inum;
}
}
ans[ii]=f;
} // if ii
}
__kernel void kernel_pair_fast(__global numtyp4 *x_, __global numtyp4 *mor1_in,
__global numtyp2* mor2_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 tid=THREAD_ID_X;
int ii=mul24((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom);
ii+=tid/t_per_atom;
int offset=tid%t_per_atom;
__local numtyp4 mor1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp2 mor2[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) {
mor1[tid]=mor1_in[tid];
if (eflag>0)
mor2[tid]=mor2_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();
if (ii<inum) {
__global int *nbor=dev_nbor+ii;
int i=*nbor;
nbor+=nbor_pitch;
int numj=*nbor;
nbor+=nbor_pitch;
int n_stride;
__global int *list_end;
if (dev_nbor==dev_packed) {
list_end=nbor+mul24(numj,nbor_pitch);
nbor+=mul24(offset,nbor_pitch);
n_stride=mul24(t_per_atom,nbor_pitch);
} else {
nbor=dev_packed+*nbor;
list_end=nbor+numj;
n_stride=t_per_atom;
nbor+=offset;
}
numtyp4 ix=fetch_pos(i,x_); //x_[i];
int iw=ix.w;
int itype=mul24((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;
numtyp4 jx=fetch_pos(j,x_); //x_[j];
int mtype=itype+jx.w;
// Compute r12
numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y;
numtyp delz = ix.z-jx.z;
numtyp r = delx*delx+dely*dely+delz*delz;
if (r<mor1[mtype].x) {
r=sqrt(r);
numtyp dexp=r-mor1[mtype].z;
dexp=exp(-mor1[mtype].w*dexp);
numtyp dm=dexp*dexp-dexp;
numtyp force = mor1[mtype].y*dm/r*factor_lj;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
numtyp e=mor2[mtype].x*(dm-dexp)-mor2[mtype].y;
energy+=e*factor_lj;
}
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
} // if ii
// Reduce answers
if (t_per_atom>1) {
__local acctyp red_acc[6][BLOCK_PAIR];
red_acc[0][tid]=f.x;
red_acc[1][tid]=f.y;
red_acc[2][tid]=f.z;
red_acc[3][tid]=energy;
for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
if (offset < s) {
for (int r=0; r<4; r++)
red_acc[r][tid] += red_acc[r][tid+s];
}
}
f.x=red_acc[0][tid];
f.y=red_acc[1][tid];
f.z=red_acc[2][tid];
energy=red_acc[3][tid];
if (vflag>0) {
for (int r=0; r<6; r++)
red_acc[r][tid]=virial[r];
for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
if (offset < s) {
for (int r=0; r<6; r++)
red_acc[r][tid] += red_acc[r][tid+s];
}
}
for (int r=0; r<6; r++)
virial[r]=red_acc[r][tid];
}
}
// Store answers
if (ii<inum && offset==0) {
__global acctyp *ap1=engv+ii;
if (eflag>0) {
*ap1=energy;
ap1+=inum;
}
if (vflag>0) {
for (int i=0; i<6; i++) {
*ap1=virial[i];
ap1+=inum;
}
}
ans[ii]=f;
} // if ii*/
}
#endif
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