git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -9,7 +9,7 @@
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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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// begin :
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// email : ibains@nvidia.com
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// ***************************************************************************/
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@ -26,15 +26,15 @@ texture<int4,1> pos_tex;
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#define pos_tex x_
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#endif
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__kernel void k_lj_expand(const __global numtyp4 *restrict x_,
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__kernel void k_lj_expand(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1,
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const __global numtyp4 *restrict lj3,
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const int lj_types,
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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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const __global numtyp4 *restrict lj3,
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const int lj_types,
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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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__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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@ -52,20 +52,20 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
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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 nbor, nbor_end;
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int i, numj;
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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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@ -78,24 +78,24 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict 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 r2inv = delx*delx+dely*dely+delz*delz;
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int mtype=itype*lj_types+jtype;
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if (r2inv<lj1[mtype].z) {
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numtyp r = ucl_sqrt(r2inv);
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numtyp rshift = r - lj1[mtype].w;
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numtyp rshiftsq = rshift*rshift;
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r2inv = ucl_recip(rshiftsq);
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numtyp rshift = r - lj1[mtype].w;
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numtyp rshiftsq = rshift*rshift;
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r2inv = ucl_recip(rshiftsq);
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numtyp r6inv = r2inv*r2inv*r2inv;
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numtyp force = r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
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force*=factor_lj/rshift/r;
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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=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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energy+=factor_lj*(e-lj3[mtype].z);
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energy+=factor_lj*(e-lj3[mtype].z);
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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@ -113,15 +113,15 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
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} // if ii
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}
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__kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
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__kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1_in,
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const __global numtyp4 *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 numtyp4 *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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__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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@ -136,30 +136,30 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
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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]=(numtyp)0;
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__syncthreads();
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if (ii<inum) {
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int nbor, nbor_end;
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int i, numj;
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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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@ -172,23 +172,23 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict 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 r2inv = delx*delx+dely*dely+delz*delz;
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if (r2inv<lj1[mtype].z) {
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numtyp r = ucl_sqrt(r2inv);
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numtyp rshift = r - lj1[mtype].w;
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numtyp rshiftsq = rshift*rshift;
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r2inv = ucl_recip(rshiftsq);
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numtyp rshift = r - lj1[mtype].w;
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numtyp rshiftsq = rshift*rshift;
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r2inv = ucl_recip(rshiftsq);
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numtyp r6inv = r2inv*r2inv*r2inv;
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numtyp force = r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
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force*=factor_lj/rshift/r;
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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=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
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energy+=factor_lj*(e-lj3[mtype].z);
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energy+=factor_lj*(e-lj3[mtype].z);
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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