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fix memory allocation/communication issues. avoid memory leaks.

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This commit is contained in:
Axel Kohlmeyer
2022-06-01 14:23:30 -04:00
parent 8e9071b01f
commit edea4fa9a2
1 changed files with 31 additions and 37 deletions
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68
src/MANYBODY/pair_threebody_table.cpp
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@ -31,8 +31,6 @@
#include <cmath>
#include <cstring>
//
#include <iostream>
using namespace LAMMPS_NS;
using MathConst::MY_PI;
@ -205,12 +203,12 @@ void PairThreebodyTable::compute(int eflag, int vflag)
void PairThreebodyTable::allocate()
{
allocated = 1;
int n = atom->ntypes;
int np1 = atom->ntypes + 1;
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
memory->create(setflag,np1,np1,"pair:setflag");
memory->create(cutsq,np1,np1,"pair:cutsq");
memory->create(neighshort,maxshort,"pair:neighshort");
map = new int[n+1];
map = new int[np1];
}
/* ----------------------------------------------------------------------
@ -234,6 +232,11 @@ void PairThreebodyTable::coeff(int narg, char **arg)
// read potential file and initialize potential parameters
if (params) {
for (int m = 0; m < nparams; m++) free_param(&params[m]); // free_param will call free_table
memory->sfree(params);
params = nullptr;
}
read_file(arg[2]);
setup_params();
}
@ -269,7 +272,6 @@ double PairThreebodyTable::init_one(int i, int j)
void PairThreebodyTable::read_file(char *file)
{
memory->sfree(params);
params = nullptr;
nparams = maxparam = 0;
@ -325,21 +327,17 @@ void PairThreebodyTable::read_file(char *file)
params[nparams].cut = values.next_double();
// read parameters of angle table
std::string tablename_string = values.next_string();
params[nparams].tablenamelength = tablename_string.length()+1;
memory->create(params[nparams].tablename, params[nparams].tablenamelength, "params.tablename");
for (int x = 0; x < params[nparams].tablenamelength; ++x) {
params[nparams].tablename[x] = tablename_string[x];
}
std::string keyword_string = values.next_string();
params[nparams].keywordlength = keyword_string.length()+1;
memory->create(params[nparams].keyword, params[nparams].keywordlength, "params.keyword");
for (int x = 0; x < params[nparams].keywordlength; ++x) {
params[nparams].keyword[x] = keyword_string[x];
}
auto tablestyle = values.next_string();
if (tablestyle != "linear")
error->all(FLERR,"Unknown table style {} in threebody table", tablestyle);
std::string name = values.next_string();
params[nparams].tablenamelength = name.length()+1;
params[nparams].tablename = utils::strdup(name);
name = values.next_string();
params[nparams].keywordlength = name.length()+1;
params[nparams].keyword = utils::strdup(name);
name = values.next_string();
if (name != "linear")
error->all(FLERR,"Unknown table style {} in threebody table", name);
params[nparams].tablength = values.next_int();
} catch (TokenizerException &e) {
@ -356,29 +354,25 @@ void PairThreebodyTable::read_file(char *file)
MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
if (comm->me != 0) {
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
}
if (comm->me != 0) params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
// for each set of parameters, broadcast table name and keyword and read threebody table
for (int m = 0; m < nparams; ++m){
if (comm->me != 0) {
memory->create(params[m].tablename, params[m].tablenamelength, "params.tablename");
params[m].tablename = new char[params[m].tablenamelength];
params[m].keyword = new char[params[m].keywordlength];
}
MPI_Bcast(&params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world);
if (comm->me != 0) {
memory->create(params[m].keyword, params[m].keywordlength, "params.keyword");
}
MPI_Bcast(&params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
MPI_Bcast(params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world);
MPI_Bcast(params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world);
// initialize threebodytable
memory->create(params[m].mltable,1,"param:threebodytable");
null_table(params[m].mltable);
//call read_table to read corresponding tabulated threebody file (only called by process 0)
if (comm->me == 0){
if (comm->me == 0) {
read_table(params[m].mltable,params[m].tablename,params[m].keyword,params[m].symmetric);
}
@ -570,7 +564,7 @@ void PairThreebodyTable::param_extract(Table *tb, char *line)
} else if (word == "rmax") {
tb->rmax = values.next_double();
} else {
error->one(FLERR, "Invalid keyword in angle table parameters");
error->one(FLERR, "Invalid keyword {} in angle table parameters", word);
}
}
} catch (TokenizerException &e) {
@ -659,11 +653,11 @@ void PairThreebodyTable::bcast_table(Table *tb, bool symmetric)
void PairThreebodyTable::free_param(Param *pm)
{
// call free_table to destroy associated threebodytable
// call free_table to destroy associated threebodytables
free_table(pm->mltable);
// then destroy associated threebodytable
memory->sfree(pm->tablename);
memory->sfree(pm->keyword);
delete[] pm->tablename;
delete[] pm->keyword;
memory->sfree(pm->mltable);
}