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major refactor for restart, data file handling. removal of dead code.

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This commit is contained in:
Axel Kohlmeyer
2024-06-19 11:08:31 -04:00
parent 6ada6b7bf2
commit 45508baee5
7 changed files with 90 additions and 118 deletions
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10
lib/gpu/lal_dpd_coul_slater_long.cu
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@ -289,8 +289,8 @@ __kernel void k_dpd_coul_slater_long(const __global numtyp4 *restrict x_,
// apply Slater electrostatic force if distance below Slater cutoff
// and the two species have a slater coeff
// cutsq[mtype].w -> Coulombic squared cutoff
if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){
// cutsq[mtype].z -> Coulombic squared cutoff
if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){
numtyp r2inv=ucl_recip(rsq);
numtyp _erfc;
numtyp grij = g_ewald * r;
@ -426,7 +426,7 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_,
int mtype=itype+jx.w;
/// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = scale, cutsq.w = cut_slatersq
/// cutsq.x = cutsq, cutsq.y = cut_dpdsq, cutsq.z = cut_slatersq
if (rsq<cutsq[mtype].x) {
numtyp r=ucl_sqrt(rsq);
numtyp force_dpd = (numtyp)0.0;
@ -474,8 +474,8 @@ __kernel void k_dpd_coul_slater_long_fast(const __global numtyp4 *restrict x_,
// apply Slater electrostatic force if distance below Slater cutoff
// and the two species have a slater coeff
// cutsq[mtype].w -> Coulombic squared cutoff
if ( cutsq[mtype].w != 0.0 && rsq < cutsq[mtype].w){
// cutsq[mtype].z -> Coulombic squared cutoff
if ( cutsq[mtype].z != 0.0 && rsq < cutsq[mtype].z){
numtyp r2inv=ucl_recip(rsq);
numtyp _erfc;
numtyp grij = g_ewald * r;