Loading src/dump.cpp +13 −14 Original line number Diff line number Diff line Loading @@ -68,7 +68,7 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) sort_flag = 0; append_flag = 0; maxbuf = maxsort = maxproc = 0; maxbuf = maxids = maxsort = maxproc = 0; buf = bufsort = NULL; ids = idsort = index = proclist = NULL; irregular = NULL; Loading Loading @@ -156,7 +156,7 @@ void Dump::init() memory->sfree(proclist); delete irregular; maxsort = maxproc = 0; maxids = maxsort = maxproc = 0; bufsort = NULL; ids = idsort = index = proclist = NULL; irregular = NULL; Loading Loading @@ -229,10 +229,11 @@ void Dump::write() memory->sfree(buf); buf = (double *) memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf"); if (sort_flag && sortcol == 0) { memory->sfree(ids); ids = (int *) memory->smalloc(maxbuf*sizeof(int),"dump:ids"); } if (sort_flag && sortcol == 0 && nmax > maxids) { maxids = nmax; memory->sfree(ids); ids = (int *) memory->smalloc(maxids*sizeof(int),"dump:ids"); } if (sort_flag && sortcol == 0) pack(ids); Loading Loading @@ -454,7 +455,7 @@ void Dump::sort() if (sortcol == 0) qsort(index,nme,sizeof(int),idcompare); 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; if (multiproc) nmax = nme; Loading @@ -465,12 +466,10 @@ void Dump::sort() memory->sfree(buf); buf = (double *) 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); for (i = 0; i < nme; i++) memcpy(&buf[i*size_one],&bufsort[index[i]*size_one],nbytes); Loading Loading @@ -595,12 +594,12 @@ void Dump::modify_params(int narg, char **arg) double Dump::memory_usage() { double bytes = maxbuf*size_one * sizeof(double); double bytes = maxbuf*size_one * sizeof(double); // buf 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 * sizeof(int); // index if (sortcol == 0) bytes += maxsort * sizeof(int); // idsort bytes += maxsort * sizeof(int); // index bytes += maxproc * sizeof(int); // proclist if (irregular) bytes += irregular->memory_usage(); } Loading src/dump.h +4 −2 Original line number Diff line number Diff line Loading @@ -68,10 +68,12 @@ class Dump : protected Pointers { double boxzlo,boxzhi; 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 maxproc; // size of proclist double *buf; // memory for atom quantities int *ids; // list of atom IDs, if sorting on IDs double *bufsort; int *idsort,*index,*proclist; Loading Loading
src/dump.cpp +13 −14 Original line number Diff line number Diff line Loading @@ -68,7 +68,7 @@ Dump::Dump(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) sort_flag = 0; append_flag = 0; maxbuf = maxsort = maxproc = 0; maxbuf = maxids = maxsort = maxproc = 0; buf = bufsort = NULL; ids = idsort = index = proclist = NULL; irregular = NULL; Loading Loading @@ -156,7 +156,7 @@ void Dump::init() memory->sfree(proclist); delete irregular; maxsort = maxproc = 0; maxids = maxsort = maxproc = 0; bufsort = NULL; ids = idsort = index = proclist = NULL; irregular = NULL; Loading Loading @@ -229,10 +229,11 @@ void Dump::write() memory->sfree(buf); buf = (double *) memory->smalloc(maxbuf*size_one*sizeof(double),"dump:buf"); if (sort_flag && sortcol == 0) { memory->sfree(ids); ids = (int *) memory->smalloc(maxbuf*sizeof(int),"dump:ids"); } if (sort_flag && sortcol == 0 && nmax > maxids) { maxids = nmax; memory->sfree(ids); ids = (int *) memory->smalloc(maxids*sizeof(int),"dump:ids"); } if (sort_flag && sortcol == 0) pack(ids); Loading Loading @@ -454,7 +455,7 @@ void Dump::sort() if (sortcol == 0) qsort(index,nme,sizeof(int),idcompare); 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; if (multiproc) nmax = nme; Loading @@ -465,12 +466,10 @@ void Dump::sort() memory->sfree(buf); buf = (double *) 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); for (i = 0; i < nme; i++) memcpy(&buf[i*size_one],&bufsort[index[i]*size_one],nbytes); Loading Loading @@ -595,12 +594,12 @@ void Dump::modify_params(int narg, char **arg) double Dump::memory_usage() { double bytes = maxbuf*size_one * sizeof(double); double bytes = maxbuf*size_one * sizeof(double); // buf 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 * sizeof(int); // index if (sortcol == 0) bytes += maxsort * sizeof(int); // idsort bytes += maxsort * sizeof(int); // index bytes += maxproc * sizeof(int); // proclist if (irregular) bytes += irregular->memory_usage(); } Loading
src/dump.h +4 −2 Original line number Diff line number Diff line Loading @@ -68,10 +68,12 @@ class Dump : protected Pointers { double boxzlo,boxzhi; 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 maxproc; // size of proclist double *buf; // memory for atom quantities int *ids; // list of atom IDs, if sorting on IDs double *bufsort; int *idsort,*index,*proclist; Loading
