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Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17

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This commit is contained in:
Tim Mattox
2017-02-22 11:29:01 -05:00
parent dc16228a60 49e83b4348
commit 83988a1026
309 changed files with 20621 additions and 31923 deletions
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112
src/pair_hybrid.cpp
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@ -486,12 +486,12 @@ void PairHybrid::init_style()
for (istyle = 0; istyle < nstyles; istyle++) styles[istyle]->init_style();
// create skip lists inside each pair neigh request
// any kind of list can have its skip flag set at this stage
// any kind of list can have its skip flag set in this loop
for (i = 0; i < neighbor->nrequest; i++) {
if (!neighbor->requests[i]->pair) continue;
// istyle = associated sub-style for that request
// istyle = associated sub-style for the request
for (istyle = 0; istyle < nstyles; istyle++)
if (styles[istyle] == neighbor->requests[i]->requestor) break;
@ -549,10 +549,6 @@ void PairHybrid::init_style()
memory->destroy(ijskip);
}
}
// combine sub-style neigh list requests and create new ones if needed
modify_requests();
}
/* ----------------------------------------------------------------------
@ -612,110 +608,6 @@ void PairHybrid::setup()
for (int m = 0; m < nstyles; m++) styles[m]->setup();
}
/* ----------------------------------------------------------------------
examine sub-style neigh list requests
create new parent requests if needed, to derive sub-style requests from
------------------------------------------------------------------------- */
void PairHybrid::modify_requests()
{
int i,j;
NeighRequest *irq,*jrq;
// loop over pair requests only, including those added during looping
int nrequest_original = neighbor->nrequest;
for (i = 0; i < neighbor->nrequest; i++) {
if (!neighbor->requests[i]->pair) continue;
// nothing more to do if this request:
// is not a skip list
// is a copy or half_from_full or granhistory list
// copy list setup is from pair style = hybrid/overlay
// which invokes this method at end of its modify_requests()
// if granhistory, turn off skip, since each gran sub-style
// its own history list, parent gran list does not have history
// if half_from_full, turn off skip, since it will derive
// from its full parent and its skip status
irq = neighbor->requests[i];
if (irq->skip == 0) continue;
if (irq->copy) continue;
if (irq->granhistory || irq->half_from_full) {
irq->skip = 0;
continue;
}
// look for another list that matches via same_kind() and is not a skip list
// if one exists, point at that one via otherlist
// else make new parent request via copy_request() and point at that one
// new parent list is not a skip list
// parent does not need its ID set, since pair hybrid does not use it
for (j = 0; j < neighbor->nrequest; j++) {
if (!neighbor->requests[j]->pair) continue;
jrq = neighbor->requests[j];
if (irq->same_kind(jrq) && jrq->skip == 0) break;
}
if (j < neighbor->nrequest) irq->otherlist = j;
else {
int newrequest = neighbor->request(this,instance_me);
neighbor->requests[newrequest]->copy_request(irq);
irq->otherlist = newrequest;
}
// for rRESPA inner/middle lists,
// which just created or set otherlist to parent:
// unset skip flag and otherlist
// this prevents neighbor from treating them as skip lists
if (irq->respainner || irq->respamiddle) {
irq->skip = 0;
irq->otherlist = -1;
}
}
// adjustments to newly added granular parent requests (gran = 1)
// set parent newton = 2 if has children with granonesided = 0 and 1
// else newton = 0 = setting of children
// if 2, also set child off2on for both granonesided kinds of children
// set parent gran onesided = 0 if has children with granonesided = 0 and 1
// else onesided = setting of children
for (i = nrequest_original; i < neighbor->nrequest; i++) {
if (!neighbor->requests[i]->pair) continue;
if (!neighbor->requests[i]->gran) continue;
irq = neighbor->requests[i];
int onesided = -1;
for (j = 0; j < nrequest_original; j++) {
if (!neighbor->requests[j]->pair) continue;
if (!neighbor->requests[j]->gran) continue;
if (neighbor->requests[j]->otherlist != i) continue;
jrq = neighbor->requests[j];
if (onesided < 0) onesided = jrq->granonesided;
else if (onesided != jrq->granonesided) onesided = 2;
if (onesided == 2) break;
}
if (onesided == 2) {
irq->newton = 2;
irq->granonesided = 0;
for (j = 0; j < nrequest_original; j++) {
if (!neighbor->requests[j]->pair) continue;
if (!neighbor->requests[j]->gran) continue;
if (neighbor->requests[j]->otherlist != i) continue;
jrq = neighbor->requests[j];
jrq->off2on = 1;
}
}
}
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */