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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13067 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-02-06 00:19:20 +00:00
parent 184f61199d
commit 100eae084a
2 changed files with 43 additions and 27 deletions
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59
src/neighbor.cpp
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@ -132,12 +132,17 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
nrequest = maxrequest = 0; nrequest = maxrequest = 0;
requests = NULL; requests = NULL;
old_style = BIN; old_nrequest = 0;
old_requests = NULL;
old_style = style;
old_triclinic = 0; old_triclinic = 0;
old_pgsize = pgsize; old_pgsize = pgsize;
old_oneatom = oneatom; old_oneatom = oneatom;
old_nrequest = 0; old_every = every;
old_requests = NULL; old_delay = delay;
old_check = dist_check;
old_cutoff = cutneighmax;
// bond lists // bond lists
@ -629,25 +634,6 @@ void Neighbor::init()
} }
} }
} }
// output neighbor list info, only first time or when changed
if (me == 0) {
if (logfile) {
fprintf(logfile,"Neighbor list info ...\n");
fprintf(logfile," %d neighbor list requests\n", old_nrequest);
fprintf(logfile," update every %d steps, delay %d steps, check %s\n",
every, delay, dist_check ? "yes" : "no");
fprintf(logfile," master list distance cutoff = %g\n",cutneighmax);
}
if (screen) {
fprintf(screen,"Neighbor list info ...\n");
fprintf(screen," %d neighbor list requests\n", old_nrequest);
fprintf(screen," update every %d steps, delay %d steps, check %s\n",
every, delay, dist_check ? "yes" : "no");
fprintf(screen," master list distance cutoff = %g\n",cutneighmax);
}
}
} }
// allocate initial pages for each list, except if listcopy set // allocate initial pages for each list, except if listcopy set
@ -798,6 +784,28 @@ void Neighbor::init()
#endif #endif
} }
// output neighbor list info, only first time or when info changes
if (!same || every != old_every || delay != old_delay ||
old_check != dist_check || old_cutoff != cutneighmax) {
if (me == 0) {
if (logfile) {
fprintf(logfile,"Neighbor list info ...\n");
fprintf(logfile," %d neighbor list requests\n",nrequest);
fprintf(logfile," update every %d steps, delay %d steps, check %s\n",
every,delay,dist_check ? "yes" : "no");
fprintf(logfile," master list distance cutoff = %g\n",cutneighmax);
}
if (screen) {
fprintf(screen,"Neighbor list info ...\n");
fprintf(screen," %d neighbor list requests\n",nrequest);
fprintf(screen," update every %d steps, delay %d steps, check %s\n",
every,delay,dist_check ? "yes" : "no");
fprintf(screen," master list distance cutoff = %g\n",cutneighmax);
}
}
}
// mark all current requests as processed // mark all current requests as processed
// delete old requests // delete old requests
// copy current requests and style to old for next run // copy current requests and style to old for next run
@ -805,12 +813,19 @@ void Neighbor::init()
for (i = 0; i < nrequest; i++) requests[i]->unprocessed = 0; for (i = 0; i < nrequest; i++) requests[i]->unprocessed = 0;
for (i = 0; i < old_nrequest; i++) delete old_requests[i]; for (i = 0; i < old_nrequest; i++) delete old_requests[i];
memory->sfree(old_requests); memory->sfree(old_requests);
old_nrequest = nrequest; old_nrequest = nrequest;
old_requests = requests; old_requests = requests;
nrequest = maxrequest = 0; nrequest = maxrequest = 0;
requests = NULL; requests = NULL;
old_style = style; old_style = style;
old_triclinic = triclinic; old_triclinic = triclinic;
old_pgsize = pgsize;
old_oneatom = oneatom;
old_every = every;
old_delay = delay;
old_check = dist_check;
old_cutoff = cutneighmax;
// ------------------------------------------------------------------ // ------------------------------------------------------------------
// topology lists // topology lists

11
src/neighbor.h
View File

@ -49,11 +49,12 @@ class Neighbor : protected Pointers {
class NeighRequest **requests; // from Pair, Fix, Compute, Command classes class NeighRequest **requests; // from Pair, Fix, Compute, Command classes
int maxrequest; int maxrequest;
int old_style; // previous run info to avoid int old_style,old_nrequest; // previous run info to avoid
int old_nrequest; // re-creation of pairwise neighbor lists int old_triclinic,old_pgsize; // re-creation of pairwise neighbor lists
int old_triclinic; int old_oneatom,old_every;
int old_pgsize; int old_delay,old_check;
int old_oneatom; double old_cutoff;
class NeighRequest **old_requests; class NeighRequest **old_requests;
int nlist; // pairwise neighbor lists int nlist; // pairwise neighbor lists