Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F79279392
lal_lj_dsf.cu
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sun, Aug 25, 15:20
Size
8 KB
Mime Type
text/x-c
Expires
Tue, Aug 27, 15:20 (1 d, 21 h)
Engine
blob
Format
Raw Data
Handle
20168430
Attached To
rLAMMPS lammps
lal_lj_dsf.cu
View Options
// **************************************************************************
// lj_dsf.cu
// -------------------
// W. Michael Brown (ORNL)
//
// Device code for acceleration of the lj/cut/coul/dsf pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin : 7/12/2012
// email : brownw@ornl.gov
// ***************************************************************************/
#ifdef NV_KERNEL
#include "lal_aux_fun1.h"
#ifndef _DOUBLE_DOUBLE
texture<float4> pos_tex;
texture<float> q_tex;
#else
texture<int4,1> pos_tex;
texture<int2> q_tex;
#endif
#else
#define pos_tex x_
#define q_tex q_
#endif
#define MY_PIS (acctyp)1.77245385090551602729
__kernel void k_lj_dsf(__global numtyp4 *x_, __global numtyp4 *lj1,
__global numtyp4* lj3, 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, __global numtyp *q_ ,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp e_shift, const numtyp f_shift,
const numtyp alpha, const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp sp_lj[8];
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];
sp_lj[4]=sp_lj_in[4];
sp_lj[5]=sp_lj_in[5];
sp_lj[6]=sp_lj_in[6];
sp_lj[7]=sp_lj_in[7];
acctyp energy=(acctyp)0;
acctyp e_coul=(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, *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);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
numtyp qtmp; fetch(qtmp,i,q_tex);
int itype=ix.w;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
numtyp factor_lj, factor_coul, r, prefactor, erfcc;
factor_lj = sp_lj[sbmask(j)];
factor_coul = sp_lj[sbmask(j)+4];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //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 rsq = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype;
if (rsq<lj1[mtype].w) {
numtyp r2inv=ucl_recip(rsq);
numtyp forcecoul, force_lj, force, r6inv;
if (rsq < lj1[mtype].z) {
r6inv = r2inv*r2inv*r2inv;
force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
} else
force_lj = (numtyp)0.0;
if (rsq < cut_coulsq) {
r = ucl_sqrt(rsq);
fetch(prefactor,j,q_tex);
prefactor *= factor_coul * qqrd2e*qtmp/r;
numtyp erfcd = ucl_exp(-alpha*alpha*rsq);
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r);
erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
forcecoul = prefactor * (erfcc + 2.0*alpha/MY_PIS*r*erfcd +
rsq*f_shift);
} else
forcecoul = (numtyp)0.0;
force = (force_lj + forcecoul) * r2inv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (rsq < cut_coulsq) {
numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift);
e_coul += e;
}
if (rsq < lj1[mtype].z) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
}
}
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_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
}
__kernel void k_lj_dsf_fast(__global numtyp4 *x_, __global numtyp4 *lj1_in,
__global numtyp4* lj3_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, __global numtyp *q_,
const numtyp cut_coulsq, const numtyp qqrd2e,
const numtyp e_shift, const numtyp f_shift,
const numtyp alpha, const int t_per_atom) {
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[8];
if (tid<8)
sp_lj[tid]=sp_lj_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
if (eflag>0)
lj3[tid]=lj3_in[tid];
}
acctyp energy=(acctyp)0;
acctyp e_coul=(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, *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);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
numtyp qtmp; fetch(qtmp,i,q_tex);
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
numtyp factor_lj, factor_coul, r, prefactor, erfcc;
factor_lj = sp_lj[sbmask(j)];
factor_coul = sp_lj[sbmask(j)+4];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //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 rsq = delx*delx+dely*dely+delz*delz;
if (rsq<lj1[mtype].w) {
numtyp r2inv=ucl_recip(rsq);
numtyp forcecoul, force_lj, force, r6inv;
if (rsq < lj1[mtype].z) {
r6inv = r2inv*r2inv*r2inv;
force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
} else
force_lj = (numtyp)0.0;
if (rsq < cut_coulsq) {
r = ucl_sqrt(rsq);
fetch(prefactor,j,q_tex);
prefactor *= factor_coul * qqrd2e*qtmp/r;
numtyp erfcd = ucl_exp(-alpha*alpha*rsq);
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*alpha*r);
erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
forcecoul = prefactor * (erfcc + 2.0*alpha/MY_PIS*r*erfcd +
rsq*f_shift);
} else
forcecoul = (numtyp)0.0;
force = (force_lj + forcecoul) * r2inv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (rsq < cut_coulsq) {
numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift);
e_coul += e;
}
if (rsq < lj1[mtype].z) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
}
}
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_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
vflag,ans,engv);
} // if ii
}
Event Timeline
Log In to Comment