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lal_cg_cmm_msm.cu
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rLAMMPS lammps
lal_cg_cmm_msm.cu
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// **************************************************************************
// cg_cmm_msm.cu
// -------------------
// W. Michael Brown (ORNL)
//
// Device code for acceleration of the cg/cmm/msm pair style
//
// __________________________________________________________________________
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
// __________________________________________________________________________
//
// begin :
// email : brownw@ornl.gov
// ***************************************************************************/
#ifdef NV_KERNEL
#include "lal_aux_fun1.h"
texture<float4> pos_tex;
texture<float> q_tex;
#ifndef _DOUBLE_DOUBLE
ucl_inline float4 fetch_pos(const int& i, const float4 *pos)
{ return tex1Dfetch(pos_tex, i); }
ucl_inline float fetch_q(const int& i, const float *q)
{ return tex1Dfetch(q_tex, i); }
#endif
#endif
__kernel void kernel_pair(__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 int smooth, 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];
__local numtyp _ia;
__local numtyp _ia2;
__local numtyp _ia3;
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) {
_ia=-ucl_rsqrt(cut_coulsq);
_ia2=ucl_recip(cut_coulsq);
_ia3=_ia2*_ia;
__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=fetch_pos(i,x_); //x_[i];
numtyp qtmp=fetch_q(i,q_);
int itype=ix.w;
for ( ; nbor<list_end; nbor+=n_stride) {
int j=*nbor;
numtyp factor_lj, factor_coul;
factor_lj = sp_lj[sbmask(j)];
factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4];
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 rsq = delx*delx+dely*dely+delz*delz;
int mtype=itype*lj_types+jtype;
if (rsq<lj1[mtype].x) {
numtyp forcecoul, force_lj, force, inv1, inv2, prefactor;
numtyp r2inv=ucl_recip(rsq);
if (rsq < lj1[mtype].y) {
if (lj3[mtype].x == (numtyp)2) {
inv1=r2inv*r2inv;
inv2=inv1*inv1;
} else if (lj3[mtype].x == (numtyp)1) {
inv2=r2inv*ucl_rsqrt(rsq);
inv1=inv2*inv2;
} else {
inv1=r2inv*r2inv*r2inv;
inv2=inv1;
}
force_lj = factor_lj*inv1*(lj1[mtype].z*inv2-lj1[mtype].w);
} else
force_lj = (numtyp)0.0;
numtyp ir, r2_ia2, r4_ia4, r6_ia6;
if (rsq < cut_coulsq) {
ir = ucl_rsqrt(rsq);
prefactor = qqrd2e*qtmp*fetch_q(j,q_);
r2_ia2 = rsq*_ia2;
r4_ia4 = r2_ia2*r2_ia2;
if (smooth==0)
forcecoul = prefactor*(_ia3*((numtyp)-4.375+(numtyp)5.25*r2_ia2-
(numtyp)1.875*r4_ia4)-ir/rsq-
factor_coul*ir);
else {
r6_ia6 = r2_ia2*r4_ia4;
forcecoul = prefactor*(_ia3*((numtyp)-6.5625+(numtyp)11.8125*
r2_ia2-(numtyp)8.4375*r4_ia4+
(numtyp)2.1875*r6_ia6)-ir/rsq-
factor_coul*ir);
}
} else
forcecoul = (numtyp)0.0;
force = forcecoul + force_lj * r2inv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (rsq < cut_coulsq)
if (smooth==0)
e_coul += prefactor*(ir+_ia*((numtyp)2.1875-(numtyp)2.1875*r2_ia2+
(numtyp)1.3125*r4_ia4-
(numtyp)0.3125*r4_ia4*r2_ia2)-
factor_coul*ir);
else
e_coul += prefactor*(ir+_ia*((numtyp)2.4609375-(numtyp)3.28125*
r2_ia2+(numtyp)2.953125*r4_ia4-
(numtyp)1.40625*r6_ia6+
(numtyp)0.2734375*r4_ia4*r4_ia4));
if (rsq < lj1[mtype].y) {
energy += factor_lj*inv1*(lj3[mtype].y*inv2-lj3[mtype].z)-
lj3[mtype].w;
}
}
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 kernel_pair_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 int smooth, 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];
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;
__local numtyp _ia;
__local numtyp _ia2;
__local numtyp _ia3;
_ia=-ucl_rsqrt(cut_coulsq);
_ia2=ucl_recip(cut_coulsq);
_ia3=_ia2*_ia;
__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=fetch_pos(i,x_); //x_[i];
numtyp qtmp=fetch_q(i,q_);
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;
factor_lj = sp_lj[sbmask(j)];
factor_coul = (numtyp)1.0-sp_lj[sbmask(j)+4];
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 rsq = delx*delx+dely*dely+delz*delz;
if (rsq<lj1[mtype].x) {
numtyp forcecoul, force_lj, force, inv1, inv2, prefactor;
numtyp r2inv=ucl_recip(rsq);
if (rsq < lj1[mtype].y) {
if (lj3[mtype].x == (numtyp)2) {
inv1=r2inv*r2inv;
inv2=inv1*inv1;
} else if (lj3[mtype].x == (numtyp)1) {
inv2=r2inv*ucl_rsqrt(rsq);
inv1=inv2*inv2;
} else {
inv1=r2inv*r2inv*r2inv;
inv2=inv1;
}
force_lj = factor_lj*inv1*(lj1[mtype].z*inv2-lj1[mtype].w);
} else
force_lj = (numtyp)0.0;
numtyp ir, r2_ia2, r4_ia4, r6_ia6;
if (rsq < cut_coulsq) {
ir = ucl_rsqrt(rsq);
prefactor = qqrd2e*qtmp*fetch_q(j,q_);
r2_ia2 = rsq*_ia2;
r4_ia4 = r2_ia2*r2_ia2;
if (smooth==0)
forcecoul = prefactor*(_ia3*((numtyp)-4.375+(numtyp)5.25*r2_ia2-
(numtyp)1.875*r4_ia4)-ir/rsq-
factor_coul*ir);
else {
r6_ia6 = r2_ia2*r4_ia4;
forcecoul = prefactor*(_ia3*((numtyp)-6.5625+(numtyp)11.8125*
r2_ia2-(numtyp)8.4375*r4_ia4+
(numtyp)2.1875*r6_ia6)-ir/rsq-
factor_coul*ir);
}
} else
forcecoul = (numtyp)0.0;
force = forcecoul + force_lj * r2inv;
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (rsq < cut_coulsq)
if (smooth==0)
e_coul += prefactor*(ir+_ia*((numtyp)2.1875-(numtyp)2.1875*r2_ia2+
(numtyp)1.3125*r4_ia4-
(numtyp)0.3125*r4_ia4*r2_ia2)-
factor_coul*ir);
else
e_coul += prefactor*(ir+_ia*((numtyp)2.4609375-(numtyp)3.28125*
r2_ia2+(numtyp)2.953125*r4_ia4-
(numtyp)1.40625*r6_ia6+
(numtyp)0.2734375*r4_ia4*r4_ia4));
if (rsq < lj1[mtype].y) {
energy += factor_lj*inv1*(lj3[mtype].y*inv2-lj3[mtype].z)-
lj3[mtype].w;
}
}
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
}
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