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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6625 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-08-08 19:51:22 +00:00
parent 7bf99d0e58
commit 3c1cefdba0
9 changed files with 37 additions and 42 deletions
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14
lib/gpu/ljcl_cut_gpu_kernel.cu
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@ -191,10 +191,8 @@ __kernel void kernel_pair(__global numtyp4 *x_, __global numtyp4 *lj1,
_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*fetch_q(j,q_)/r;
forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul);
} else {
} else
forcecoul = (numtyp)0.0;
prefactor = (numtyp)0.0;
}
force = (force_lj + forcecoul) * r2inv;
@ -203,7 +201,8 @@ __kernel void kernel_pair(__global numtyp4 *x_, __global numtyp4 *lj1,
f.z+=delz*force;
if (eflag>0) {
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < cut_coulsq)
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < lj1[mtype].w) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);
@ -377,10 +376,8 @@ __kernel void kernel_pair_fast(__global numtyp4 *x_, __global numtyp4 *lj1_in,
_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*fetch_q(j,q_)/r;
forcecoul = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul);
} else {
} else
forcecoul = (numtyp)0.0;
prefactor = (numtyp)0.0;
}
force = (force_lj + forcecoul) * r2inv;
@ -389,7 +386,8 @@ __kernel void kernel_pair_fast(__global numtyp4 *x_, __global numtyp4 *lj1_in,
f.z+=delz*force;
if (eflag>0) {
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < cut_coulsq)
e_coul += prefactor*(_erfc-factor_coul);
if (rsq < lj1[mtype].w) {
numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*(e-lj3[mtype].z);