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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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36
src/neighbor.cpp
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@ -15,10 +15,10 @@
Contributing author (triclinic and multi-neigh) : Pieter in 't Veld (SNL)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
@ -170,24 +170,24 @@ Neighbor::~Neighbor()
delete [] cuttype;
delete [] cuttypesq;
delete [] fixchecklist;
memory->destroy(xhold);
memory->destroy(binhead);
memory->destroy(bins);
memory->destroy(ex1_type);
memory->destroy(ex2_type);
memory->destroy(ex_type);
memory->destroy(ex1_group);
memory->destroy(ex2_group);
delete [] ex1_bit;
delete [] ex2_bit;
memory->destroy(ex_mol_group);
delete [] ex_mol_bit;
for (int i = 0; i < nlist; i++) delete lists[i];
delete [] lists;
delete [] pair_build;
@ -195,12 +195,12 @@ Neighbor::~Neighbor()
delete [] blist;
delete [] glist;
delete [] slist;
for (int i = 0; i < nrequest; i++) delete requests[i];
memory->sfree(requests);
for (int i = 0; i < old_nrequest; i++) delete old_requests[i];
memory->sfree(old_requests);
memory->destroy(bondlist);
memory->destroy(anglelist);
memory->destroy(dihedrallist);
@ -449,7 +449,7 @@ void Neighbor::init()
// no need to re-create if:
// neigh style, triclinic, pgsize, oneatom have not changed
// current requests = old requests
// first archive request params for current requests
// first archive request params for current requests
// before Neighbor possibly changes them below
for (i = 0; i < nrequest; i++) requests[i]->archive();
@ -594,7 +594,7 @@ void Neighbor::init()
requests[i]->half_from_full = 1;
lists[i]->listfull = lists[j];
}
// fix/compute requests:
// whether request is occasional or not doesn't matter
// if request = half and non-skip pair half/respaouter exists,
@ -792,7 +792,7 @@ void Neighbor::init()
// output neighbor list info, only first time or when info changes
if (!same || every != old_every || delay != old_delay ||
if (!same || every != old_every || delay != old_delay ||
old_check != dist_check || old_cutoff != cutneighmax) {
if (me == 0) {
const double cutghost = MAX(cutneighmax,comm->cutghostuser);
@ -817,7 +817,7 @@ void Neighbor::init()
fprintf(logfile," ghost atom cutoff = %g\n",cutghost);
if (style != NSQ)
fprintf(logfile," binsize = %g -> bins = %g %g %g\n",binsize,
ceil(bbox[0]/binsize), ceil(bbox[1]/binsize),
ceil(bbox[0]/binsize), ceil(bbox[1]/binsize),
ceil(bbox[2]/binsize));
}
if (screen) {
@ -1069,7 +1069,7 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
else pb = &Neighbor::half_bin_no_newton_ghost;
} else if (triclinic == 0) {
pb = &Neighbor::half_bin_newton;
} else if (triclinic == 1)
} else if (triclinic == 1)
pb = &Neighbor::half_bin_newton_tri;
} else if (rq->newton == 1) {
if (triclinic == 0) pb = &Neighbor::half_bin_newton;
@ -2140,7 +2140,7 @@ bigint Neighbor::memory_usage()
bytes += memory->usage(binhead,maxhead);
}
for (int i = 0; i < nrequest; i++)
for (int i = 0; i < nrequest; i++)
if (lists[i]) bytes += lists[i]->memory_usage();
bytes += memory->usage(bondlist,maxbond,3);