37f22c8627
- Optimizations for molecular systems - Improved kernel performance and greater CPU overlap - Reduced GPU to CPU communications for discrete devices - Switch classic Intel makefiles to use LLVM-based compilers - Prefetch optimizations supported for OpenCL - Optimized data repack for quaternions
300 lines
9.7 KiB
Plaintext
300 lines
9.7 KiB
Plaintext
// **************************************************************************
|
|
// charmm.cu
|
|
// -------------------
|
|
// W. Michael Brown (ORNL)
|
|
//
|
|
// Device code for acceleration of the charmm/coul pair style
|
|
//
|
|
// __________________________________________________________________________
|
|
// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
// __________________________________________________________________________
|
|
//
|
|
// begin :
|
|
// email : brownw@ornl.gov
|
|
// ***************************************************************************/
|
|
|
|
#if defined(NV_KERNEL) || defined(USE_HIP)
|
|
#include "lal_aux_fun1.h"
|
|
#ifndef _DOUBLE_DOUBLE
|
|
_texture(pos_tex, float4);
|
|
_texture(q_tex, float);
|
|
#else
|
|
_texture_2d(pos_tex, int4);
|
|
_texture(q_tex, int2);
|
|
#endif
|
|
|
|
#else
|
|
#define pos_tex x_
|
|
#define q_tex q_
|
|
#endif
|
|
|
|
__kernel void k_charmm(const __global numtyp4 *restrict x_,
|
|
const __global numtyp4 *restrict lj1,
|
|
const int lj_types,
|
|
const __global numtyp *restrict sp_lj,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const __global numtyp *restrict q_,
|
|
const numtyp cut_coulsq, const numtyp qqrd2e,
|
|
const numtyp denom_lj,
|
|
const numtyp denom_coul,
|
|
const numtyp cut_bothsq,
|
|
const numtyp cut_ljsq,
|
|
const numtyp cut_lj_innersq,
|
|
const numtyp cut_coul_innersq,
|
|
const int t_per_atom) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
int n_stride;
|
|
local_allocate_store_bio();
|
|
|
|
acctyp3 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp energy, e_coul, virial[6];
|
|
if (EVFLAG) {
|
|
energy=(acctyp)0;
|
|
e_coul=(acctyp)0;
|
|
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
|
|
}
|
|
|
|
if (ii<inum) {
|
|
int nbor, nbor_end;
|
|
int i, numj;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
n_stride,nbor_end,nbor);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
numtyp qtmp; fetch(qtmp,i,q_tex);
|
|
int itype=ix.w;
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
ucl_prefetch(dev_packed+nbor+n_stride);
|
|
int j=dev_packed[nbor];
|
|
|
|
numtyp factor_lj, factor_coul;
|
|
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<cut_bothsq) {
|
|
numtyp r2inv=ucl_recip(rsq);
|
|
numtyp forcecoul, force_lj, force, r6inv, switch1;
|
|
|
|
if (rsq < cut_ljsq) {
|
|
r6inv = r2inv*r2inv*r2inv;
|
|
force_lj = factor_lj*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
|
|
if (rsq > cut_lj_innersq) {
|
|
switch1 = (cut_ljsq-rsq);
|
|
numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
|
|
denom_lj;
|
|
switch1 *= switch1;
|
|
switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
|
|
denom_lj;
|
|
switch2 *= r6inv*(lj1[mtype].z*r6inv-lj1[mtype].w);
|
|
force_lj = force_lj*switch1+switch2;
|
|
}
|
|
} else
|
|
force_lj = (numtyp)0.0;
|
|
|
|
if (rsq < cut_coulsq) {
|
|
numtyp rinv = ucl_rsqrt(rsq);
|
|
fetch(forcecoul,j,q_tex);
|
|
forcecoul *= factor_coul * qqrd2e * qtmp * rinv;
|
|
if (rsq > cut_coul_innersq) {
|
|
numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
|
|
(cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) *
|
|
denom_coul;
|
|
forcecoul *= switch3;
|
|
}
|
|
} else
|
|
forcecoul = (numtyp)0.0;
|
|
|
|
force = (force_lj + forcecoul) * r2inv;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (EVFLAG && eflag) {
|
|
e_coul += forcecoul;
|
|
if (rsq < cut_ljsq) {
|
|
numtyp e=r6inv*(lj1[mtype].z*r6inv-lj1[mtype].w);
|
|
if (rsq > cut_lj_innersq)
|
|
e *= switch1;
|
|
energy+=factor_lj*e;
|
|
}
|
|
}
|
|
if (EVFLAG && vflag) {
|
|
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
|
|
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
|
|
vflag,ans,engv);
|
|
}
|
|
|
|
__kernel void k_charmm_fast(const __global numtyp4 *restrict x_,
|
|
const __global numtyp2 *restrict ljd_in,
|
|
const __global numtyp *restrict sp_lj_in,
|
|
const __global int *dev_nbor,
|
|
const __global int *dev_packed,
|
|
__global acctyp3 *restrict ans,
|
|
__global acctyp *restrict engv,
|
|
const int eflag, const int vflag,
|
|
const int inum, const int nbor_pitch,
|
|
const __global numtyp *restrict q_,
|
|
const numtyp cut_coulsq, const numtyp qqrd2e,
|
|
const numtyp denom_lj,
|
|
const numtyp denom_coul,
|
|
const numtyp cut_bothsq,
|
|
const numtyp cut_ljsq,
|
|
const numtyp cut_lj_innersq,
|
|
const numtyp cut_coul_innersq,
|
|
const int t_per_atom) {
|
|
int tid, ii, offset;
|
|
atom_info(t_per_atom,ii,tid,offset);
|
|
|
|
__local numtyp2 ljd[MAX_BIO_SHARED_TYPES];
|
|
__local numtyp sp_lj[8];
|
|
int n_stride;
|
|
local_allocate_store_bio();
|
|
|
|
if (tid<8)
|
|
sp_lj[tid]=sp_lj_in[tid];
|
|
if (tid<MAX_BIO_SHARED_TYPES)
|
|
ljd[tid]=ljd_in[tid];
|
|
if (tid+BLOCK_BIO_PAIR<MAX_BIO_SHARED_TYPES)
|
|
ljd[tid+BLOCK_BIO_PAIR]=ljd_in[tid+BLOCK_BIO_PAIR];
|
|
|
|
acctyp3 f;
|
|
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
|
|
acctyp energy, e_coul, virial[6];
|
|
if (EVFLAG) {
|
|
energy=(acctyp)0;
|
|
e_coul=(acctyp)0;
|
|
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
|
|
}
|
|
|
|
__syncthreads();
|
|
|
|
if (ii<inum) {
|
|
int nbor, nbor_end;
|
|
int i, numj;
|
|
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
|
|
n_stride,nbor_end,nbor);
|
|
|
|
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
|
|
numtyp qtmp; fetch(qtmp,i,q_tex);
|
|
int itype=ix.w;
|
|
|
|
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
|
ucl_prefetch(dev_packed+nbor+n_stride);
|
|
int j=dev_packed[nbor];
|
|
|
|
numtyp factor_lj, factor_coul;
|
|
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;
|
|
|
|
if (rsq<cut_bothsq) {
|
|
numtyp r2inv=ucl_recip(rsq);
|
|
numtyp forcecoul, force_lj, force, switch1;
|
|
numtyp lj3, lj4;
|
|
|
|
if (rsq < cut_ljsq) {
|
|
numtyp eps = ucl_sqrt(ljd[itype].x*ljd[jtype].x);
|
|
numtyp sig6 = (numtyp)0.5 * (ljd[itype].y+ljd[jtype].y);
|
|
|
|
numtyp sig_r_6 = sig6*sig6*r2inv;
|
|
sig_r_6 = sig_r_6*sig_r_6*sig_r_6;
|
|
lj4 = (numtyp)4.0*eps*sig_r_6;
|
|
lj3 = lj4*sig_r_6;
|
|
force_lj = factor_lj*((numtyp)12.0 * lj3 - (numtyp)6.0 * lj4);
|
|
if (rsq > cut_lj_innersq) {
|
|
switch1 = (cut_ljsq-rsq);
|
|
numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
|
|
denom_lj;
|
|
switch1 *= switch1;
|
|
switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
|
|
denom_lj;
|
|
switch2 *= lj3-lj4;
|
|
force_lj = force_lj*switch1+switch2;
|
|
}
|
|
} else
|
|
force_lj = (numtyp)0.0;
|
|
|
|
if (rsq < cut_coulsq) {
|
|
numtyp rinv = ucl_rsqrt(rsq);
|
|
fetch(forcecoul,j,q_tex);
|
|
forcecoul *= factor_coul * qqrd2e * qtmp * rinv;
|
|
if (rsq > cut_coul_innersq) {
|
|
numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
|
|
(cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) *
|
|
denom_coul;
|
|
forcecoul *= switch3;
|
|
}
|
|
} else
|
|
forcecoul = (numtyp)0.0;
|
|
|
|
force = (force_lj + forcecoul) * r2inv;
|
|
|
|
f.x+=delx*force;
|
|
f.y+=dely*force;
|
|
f.z+=delz*force;
|
|
|
|
if (EVFLAG && eflag) {
|
|
e_coul += forcecoul;
|
|
if (rsq < cut_ljsq) {
|
|
numtyp e=lj3-lj4;
|
|
if (rsq > cut_lj_innersq)
|
|
e *= switch1;
|
|
energy+=factor_lj*e;
|
|
}
|
|
}
|
|
if (EVFLAG && vflag) {
|
|
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
|
|
store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
|
|
vflag,ans,engv);
|
|
}
|