ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4798 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2010-09-15 23:25:52 +00:00
parent 083d7a0b0a
commit 3c89f968a2
2 changed files with 17 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

27
src/dump.cpp
View File

@ -68,7 +68,7 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
sort_flag = 0; sort_flag = 0;
append_flag = 0; append_flag = 0;
maxbuf = maxsort = maxproc = 0; maxbuf = maxids = maxsort = maxproc = 0;
buf = bufsort = NULL; buf = bufsort = NULL;
ids = idsort = index = proclist = NULL; ids = idsort = index = proclist = NULL;
irregular = NULL; irregular = NULL;
@ -156,7 +156,7 @@ void Dump::init()
memory->sfree(proclist); memory->sfree(proclist);
delete irregular; delete irregular;
maxsort = maxproc = 0; maxids = maxsort = maxproc = 0;
bufsort = NULL; bufsort = NULL;
ids = idsort = index = proclist = NULL; ids = idsort = index = proclist = NULL;
irregular = NULL; irregular = NULL;
@ -229,10 +229,11 @@ void Dump::write()
memory->sfree(buf); memory->sfree(buf);
buf = (double *) buf = (double *)
memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf"); memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf");
if (sort_flag && sortcol == 0) { }
memory->sfree(ids); if (sort_flag && sortcol == 0 && nmax > maxids) {
ids = (int *) memory->smalloc(maxbuf*sizeof(int),"dump:ids"); maxids = nmax;
} memory->sfree(ids);
ids = (int *) memory->smalloc(maxids*sizeof(int),"dump:ids");
} }
if (sort_flag && sortcol == 0) pack(ids); if (sort_flag && sortcol == 0) pack(ids);
@ -454,7 +455,7 @@ void Dump::sort()
if (sortcol == 0) qsort(index,nme,sizeof(int),idcompare); if (sortcol == 0) qsort(index,nme,sizeof(int),idcompare);
else qsort(index,nme,sizeof(int),bufcompare); else qsort(index,nme,sizeof(int),bufcompare);
// copy data from bufsort to buf using index // reset buf size and maxbuf to largest of any post-sort nme values
int nmax; int nmax;
if (multiproc) nmax = nme; if (multiproc) nmax = nme;
@ -465,11 +466,9 @@ void Dump::sort()
memory->sfree(buf); memory->sfree(buf);
buf = (double *) buf = (double *)
memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf"); memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf");
if (sortcol == 0) {
memory->sfree(ids);
ids = (int *) memory->smalloc(maxbuf*sizeof(int),"dump:ids");
}
} }
// copy data from bufsort to buf using index
int nbytes = size_one*sizeof(double); int nbytes = size_one*sizeof(double);
for (i = 0; i < nme; i++) for (i = 0; i < nme; i++)
@ -595,12 +594,12 @@ void Dump::modify_params(int narg, char **arg)
double Dump::memory_usage() double Dump::memory_usage()
{ {
double bytes = maxbuf*size_one * sizeof(double); double bytes = maxbuf*size_one * sizeof(double); // buf
if (sort_flag) { if (sort_flag) {
if (sortcol == 0) bytes += maxbuf * sizeof(int); // ids if (sortcol == 0) bytes += maxids * sizeof(int); // ids
bytes += maxsort*size_one * sizeof(double); // bufsort bytes += maxsort*size_one * sizeof(double); // bufsort
bytes += maxsort * sizeof(int); // index
if (sortcol == 0) bytes += maxsort * sizeof(int); // idsort if (sortcol == 0) bytes += maxsort * sizeof(int); // idsort
bytes += maxsort * sizeof(int); // index
bytes += maxproc * sizeof(int); // proclist bytes += maxproc * sizeof(int); // proclist
if (irregular) bytes += irregular->memory_usage(); if (irregular) bytes += irregular->memory_usage();
} }

6
src/dump.h
View File

@ -68,10 +68,12 @@ class Dump : protected Pointers {
double boxzlo,boxzhi; double boxzlo,boxzhi;
double boxxy,boxxz,boxyz; double boxxy,boxxz,boxyz;
int maxbuf; // size of buf and ids int maxbuf; // size of buf
double *buf; // memory for atom quantities
int maxids; // size of ids
int maxsort; // size of bufsort, idsort, index int maxsort; // size of bufsort, idsort, index
int maxproc; // size of proclist int maxproc; // size of proclist
double *buf; // memory for atom quantities
int *ids; // list of atom IDs, if sorting on IDs int *ids; // list of atom IDs, if sorting on IDs
double *bufsort; double *bufsort;
int *idsort,*index,*proclist; int *idsort,*index,*proclist;