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port DPD exclusions corrections to GPU package

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This commit is contained in:
Axel Kohlmeyer
2023-01-02 12:04:10 -05:00
parent 37b3ba827f
commit 396d577f40
5 changed files with 43 additions and 20 deletions
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12
src/GPU/pair_dpd_gpu.cpp
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@ -313,7 +313,7 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
int i, j, ii, jj, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
double vxtmp, vytmp, vztmp, delvx, delvy, delvz;
double rsq, r, rinv, dot, wd, randnum, factor_dpd;
double rsq, r, rinv, dot, wd, randnum, factor_dpd, factor_sqrt;
int *jlist;
tagint itag, jtag;
@ -344,6 +344,7 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -376,10 +377,11 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
// drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt;
fpair = a0[itype][jtype] * wd;
fpair -= gamma[itype][jtype] * wd * wd * dot * rinv;
fpair += sigma[itype][jtype] * wd * randnum * dtinvsqrt;
fpair *= factor_dpd * rinv;
fpair = a0[itype][jtype]*wd;
fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
fpair *= factor_dpd;
fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;