git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13926 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
229
lib/gpu/lal_lj_cubic.cu
Normal file
229
lib/gpu/lal_lj_cubic.cu
Normal file
@ -0,0 +1,229 @@
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// **************************************************************************
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// lj_cubic.cu
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// -------------------
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// Trung Dac Nguyen
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//
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// Device code for acceleration of the lj/cubic pair style
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//
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// __________________________________________________________________________
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// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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// __________________________________________________________________________
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//
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// begin :
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// email : ndactrung@gmail.com
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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texture<float4> pos_tex;
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#else
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texture<int4,1> pos_tex;
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#endif
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#else
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#define pos_tex x_
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#endif
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// LJ quantities scaled by epsilon and rmin = sigma*2^1/6 (see src/pair_lj_cubic.h)
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#define _RT6TWO (numtyp)1.1224621
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#define _PHIS (numtyp)-0.7869823 // energy at s
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#define _DPHIDS (numtyp)2.6899009 // gradient at s
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#define _A3 (numtyp)27.93357 // cubic coefficient
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__kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1,
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const __global numtyp4 *restrict lj2,
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const __global numtyp2 *restrict lj3,
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const int lj_types,
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const __global numtyp *restrict sp_lj,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch, const int t_per_atom) {
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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if (ii<inum) {
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int i, numj, nbor, nbor_end;
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__local int n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int itype=ix.w;
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numtyp factor_lj;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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factor_lj = sp_lj[sbmask(j)];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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int mtype=itype*lj_types+jtype;
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if (rsq<lj1[mtype].z) {
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numtyp r2inv,r6inv,force,t;
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r2inv=ucl_recip(rsq);
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if (rsq <= lj2[mtype].x) {
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r6inv = r2inv*r2inv*r2inv;
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force = r6inv * (lj1[mtype].x*r6inv - lj1[mtype].y);
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} else {
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numtyp r = ucl_sqrt(rsq);
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numtyp rmin = lj2[mtype].z*_RT6TWO;
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t = (r - lj2[mtype].y)/rmin;
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force = lj2[mtype].w*(-_DPHIDS + _A3*t*t/2.0)*r/rmin;
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}
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force*=factor_lj*r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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numtyp e;
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if (rsq <= lj2[mtype].x)
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e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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else
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e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0);
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energy+=factor_lj*e;
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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__kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1_in,
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const __global numtyp4 *restrict lj2_in,
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const __global numtyp2 *restrict lj3_in,
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const __global numtyp *restrict sp_lj_in,
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const __global int * dev_nbor,
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const __global int * dev_packed,
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__global acctyp4 *restrict ans,
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__global acctyp *restrict engv,
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const int eflag, const int vflag, const int inum,
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const int nbor_pitch, const int t_per_atom) {
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp4 lj2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp2 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_lj[4];
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if (tid<4)
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sp_lj[tid]=sp_lj_in[tid];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
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lj1[tid]=lj1_in[tid];
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lj2[tid]=lj2_in[tid];
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if (eflag>0)
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lj3[tid]=lj3_in[tid];
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}
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acctyp energy=(acctyp)0;
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acctyp4 f;
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f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
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acctyp virial[6];
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for (int i=0; i<6; i++)
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virial[i]=(acctyp)0;
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__syncthreads();
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if (ii<inum) {
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int i, numj, nbor, nbor_end;
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__local int n_stride;
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nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int iw=ix.w;
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int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
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numtyp factor_lj;
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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factor_lj = sp_lj[sbmask(j)];
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int mtype=itype+jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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numtyp dely = ix.y-jx.y;
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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if (rsq<lj1[mtype].z) {
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numtyp r2inv,r6inv,force,t;
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r2inv=ucl_recip(rsq);
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if (rsq <= lj2[mtype].x) {
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r6inv = r2inv*r2inv*r2inv;
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force = r6inv * (lj1[mtype].x*r6inv - lj1[mtype].y);
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} else {
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numtyp r = ucl_sqrt(rsq);
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numtyp rmin = lj2[mtype].z*_RT6TWO;
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t = (r - lj2[mtype].y)/rmin;
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force = lj2[mtype].w*(-_DPHIDS + _A3*t*t/2.0)*r/rmin;
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}
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force*=factor_lj*r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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numtyp e;
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if (rsq <= lj2[mtype].x)
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e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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else
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e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0);
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energy+=factor_lj*e;
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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virial[1] += dely*dely*force;
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virial[2] += delz*delz*force;
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virial[3] += delx*dely*force;
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virial[4] += delx*delz*force;
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virial[5] += dely*delz*force;
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}
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}
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} // for nbor
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store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
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ans,engv);
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} // if ii
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}
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1090
lib/gpu/lal_tersoff.cu
Normal file
1090
lib/gpu/lal_tersoff.cu
Normal file
File diff suppressed because it is too large
Load Diff
276
lib/gpu/lal_zbl.cu
Normal file
276
lib/gpu/lal_zbl.cu
Normal file
@ -0,0 +1,276 @@
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// **************************************************************************
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// zbl.cu
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// -------------------
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// Trung Dac Nguyen
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//
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// Device code for acceleration of the zbl pair style
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//
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// __________________________________________________________________________
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// This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
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// __________________________________________________________________________
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//
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// begin :
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// email : ndactrung@gmail.com
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// ***************************************************************************/
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#ifdef NV_KERNEL
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#include "lal_aux_fun1.h"
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#ifndef _DOUBLE_DOUBLE
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texture<float4> pos_tex;
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#else
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texture<int4,1> pos_tex;
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#endif
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#else
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#define pos_tex x_
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#endif
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// ZBL constants
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#define c1 (numtyp)0.02817
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#define c2 (numtyp)0.28022
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#define c3 (numtyp)0.50986
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#define c4 (numtyp)0.18175
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/* ----------------------------------------------------------------------
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compute ZBL pair energy
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------------------------------------------------------------------------- */
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ucl_inline numtyp e_zbl(numtyp r, numtyp d1aij, numtyp d2aij,
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numtyp d3aij, numtyp d4aij, numtyp zzeij) {
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numtyp rinv = ucl_recip(r);
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numtyp sum = c1*ucl_exp(-d1aij*r);
|
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sum += c2*ucl_exp(-d2aij*r);
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sum += c3*ucl_exp(-d3aij*r);
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sum += c4*ucl_exp(-d4aij*r);
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numtyp result = zzeij*sum*rinv;
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return result;
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};
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/* ----------------------------------------------------------------------
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||||
compute ZBL first derivative
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------------------------------------------------------------------------- */
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ucl_inline numtyp dzbldr(numtyp r, numtyp d1aij, numtyp d2aij,
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numtyp d3aij, numtyp d4aij, numtyp zzeij) {
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||||
numtyp rinv = ucl_recip(r);
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numtyp e1 = ucl_exp(-d1aij*r);
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numtyp e2 = ucl_exp(-d2aij*r);
|
||||
numtyp e3 = ucl_exp(-d3aij*r);
|
||||
numtyp e4 = ucl_exp(-d4aij*r);
|
||||
|
||||
numtyp sum = c1*e1;
|
||||
sum += c2*e2;
|
||||
sum += c3*e3;
|
||||
sum += c4*e4;
|
||||
|
||||
numtyp sum_p = -c1*d1aij*e1;
|
||||
sum_p -= c2*d2aij*e2;
|
||||
sum_p -= c3*d3aij*e3;
|
||||
sum_p -= c4*d4aij*e4;
|
||||
|
||||
numtyp result = zzeij*(sum_p - sum*rinv)*rinv;
|
||||
|
||||
return result;
|
||||
};
|
||||
|
||||
__kernel void k_zbl(const __global numtyp4 *restrict x_,
|
||||
const __global numtyp4 *restrict coeff1,
|
||||
const __global numtyp4 *restrict coeff2,
|
||||
const __global numtyp4 *restrict coeff3,
|
||||
const double cut_globalsq,
|
||||
const double cut_innersq,
|
||||
const double cut_inner,
|
||||
const int lj_types,
|
||||
const __global int *dev_nbor,
|
||||
const __global int *dev_packed,
|
||||
__global acctyp4 *restrict ans,
|
||||
__global acctyp *restrict engv,
|
||||
const int eflag, const int vflag, const int inum,
|
||||
const int nbor_pitch, const int t_per_atom) {
|
||||
int tid, ii, offset;
|
||||
atom_info(t_per_atom,ii,tid,offset);
|
||||
|
||||
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) {
|
||||
int nbor, nbor_end;
|
||||
int i, numj;
|
||||
__local int n_stride;
|
||||
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];
|
||||
int itype=ix.w;
|
||||
|
||||
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
||||
|
||||
int j=dev_packed[nbor];
|
||||
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_globalsq) {
|
||||
numtyp r, t, force;
|
||||
|
||||
r = ucl_sqrt(rsq);
|
||||
force = dzbldr(r, coeff2[mtype].x, coeff2[mtype].y,
|
||||
coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
|
||||
|
||||
if (rsq>cut_innersq) {
|
||||
t = r - cut_inner;
|
||||
force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t);
|
||||
}
|
||||
|
||||
force *= (numtyp)-1.0*ucl_recip(r);
|
||||
|
||||
f.x+=delx*force;
|
||||
f.y+=dely*force;
|
||||
f.z+=delz*force;
|
||||
|
||||
if (eflag>0) {
|
||||
numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
|
||||
coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
|
||||
e += coeff3[mtype].z;
|
||||
if (rsq > cut_innersq) {
|
||||
e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t);
|
||||
}
|
||||
|
||||
energy+=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
|
||||
}
|
||||
|
||||
__kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
|
||||
const __global numtyp4 *restrict coeff1_in,
|
||||
const __global numtyp4 *restrict coeff2_in,
|
||||
const __global numtyp4 *restrict coeff3_in,
|
||||
const double cut_globalsq,
|
||||
const double cut_innersq,
|
||||
const double cut_inner,
|
||||
const __global int *dev_nbor,
|
||||
const __global int *dev_packed,
|
||||
__global acctyp4 *restrict ans,
|
||||
__global acctyp *restrict engv,
|
||||
const int eflag, const int vflag, const int inum,
|
||||
const int nbor_pitch, const int t_per_atom) {
|
||||
int tid, ii, offset;
|
||||
atom_info(t_per_atom,ii,tid,offset);
|
||||
|
||||
__local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
||||
__local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
||||
__local numtyp4 coeff3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
|
||||
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
|
||||
coeff1[tid]=coeff1_in[tid];
|
||||
coeff2[tid]=coeff2_in[tid];
|
||||
coeff3[tid]=coeff3_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) {
|
||||
int nbor, nbor_end;
|
||||
int i, numj;
|
||||
__local int n_stride;
|
||||
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];
|
||||
int iw=ix.w;
|
||||
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
|
||||
|
||||
for ( ; nbor<nbor_end; nbor+=n_stride) {
|
||||
|
||||
int j=dev_packed[nbor];
|
||||
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<cut_globalsq) {
|
||||
numtyp r, t, force;
|
||||
|
||||
r = ucl_sqrt(rsq);
|
||||
force = dzbldr(r, coeff2[mtype].x, coeff2[mtype].y,
|
||||
coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
|
||||
|
||||
if (rsq>cut_innersq) {
|
||||
t = r - cut_inner;
|
||||
force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t);
|
||||
}
|
||||
|
||||
force *= (numtyp)-1.0*ucl_recip(r);
|
||||
|
||||
f.x+=delx*force;
|
||||
f.y+=dely*force;
|
||||
f.z+=delz*force;
|
||||
|
||||
if (eflag>0) {
|
||||
numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
|
||||
coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
|
||||
e += coeff3[mtype].z;
|
||||
if (rsq > cut_innersq) {
|
||||
e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t);
|
||||
}
|
||||
|
||||
energy+=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
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user