ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles

Browse Source
This commit is contained in:
Trung Nguyen
2017-07-10 23:50:21 -05:00
parent ea2b01e83b
commit 8c9db3ea00
6 changed files with 145 additions and 100 deletions
Download Patch File Download Diff File Expand all files Collapse all files

73
lib/gpu/lal_tersoff_mod.cu
View File

@ -165,7 +165,10 @@ texture<int4> ts5_tex;
#endif
__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const numtyp cutshortsq,
const __global numtyp *restrict cutsq,
const __global int *restrict map,
const __global int *restrict elem2param,
const int nelements, const int nparams,
const __global int * dev_nbor,
const __global int * dev_packed,
__global int * dev_short_nbor,
@ -182,6 +185,8 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
int itype=ix.w;
itype=map[itype];
int ncount = 0;
int m = nbor;
@ -195,6 +200,9 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
int jtype=jx.w;
jtype=map[jtype];
int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
// Compute r12
numtyp delx = ix.x-jx.x;
@ -202,7 +210,7 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutshortsq) {
if (rsq<cutsq[ijparam]) {
dev_short_nbor[nbor_short] = nj;
nbor_short += n_stride;
ncount++;
@ -298,7 +306,7 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
delr1.z = jx.z-ix.z;
numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z;
if (rsq1 > cutsq[ijparam]) continue;
// if (rsq1 > cutsq[ijparam]) continue;
// compute zeta_ij
z = (acctyp)0;
@ -392,6 +400,7 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
const int nelements, const int nparams,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
const int eflag, const int vflag,
@ -427,9 +436,14 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
int itype=ix.w;
itype=map[itype];
// recalculate numj and nbor_end for use of the short nbor list
numj = dev_short_nbor[nbor];
nbor += n_stride;
nbor_end = nbor+fast_mul(numj,n_stride);
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
int j=dev_short_nbor[nbor];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@ -444,32 +458,31 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutsq[ijparam]) {
numtyp feng[2];
numtyp ijparam_lam1 = ts1[ijparam].x;
numtyp4 ts2_ijparam = ts2[ijparam];
numtyp ijparam_biga = ts2_ijparam.x;
numtyp ijparam_bigr = ts2_ijparam.z;
numtyp ijparam_bigd = ts2_ijparam.w;
// rsq<cutsq[ijparam]
numtyp feng[2];
numtyp ijparam_lam1 = ts1[ijparam].x;
numtyp4 ts2_ijparam = ts2[ijparam];
numtyp ijparam_biga = ts2_ijparam.x;
numtyp ijparam_bigr = ts2_ijparam.z;
numtyp ijparam_bigd = ts2_ijparam.w;
repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga,
rsq, eflag, feng);
repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga,
rsq, eflag, feng);
numtyp force = feng[0];
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
numtyp force = feng[0];
f.x+=delx*force;
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0)
energy+=feng[1];
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;
}
if (eflag>0)
energy+=feng[1];
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
@ -560,7 +573,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
delr1[2] = jx.z-ix.z;
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (rsq1 > cutsq[ijparam]) continue;
// if (rsq1 > cutsq[ijparam]) continue;
numtyp r1 = ucl_sqrt(rsq1);
numtyp r1inv = ucl_rsqrt(rsq1);
@ -748,7 +761,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
delr1[2] = jx.z-ix.z;
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (rsq1 > cutsq[ijparam]) continue;
// if (rsq1 > cutsq[ijparam]) continue;
numtyp mdelr1[3];
mdelr1[0] = -delr1[0];
@ -997,7 +1010,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
delr1[2] = jx.z-ix.z;
numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
if (rsq1 > cutsq[ijparam]) continue;
// if (rsq1 > cutsq[ijparam]) continue;
numtyp mdelr1[3];
mdelr1[0] = -delr1[0];