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Port custom changes to atom_kokkos

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This commit is contained in:
Stan Gerald Moore
2021-07-21 17:05:56 -06:00
parent b2f96d92df
commit 6d3a5a6eb9
2 changed files with 71 additions and 26 deletions
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93
src/KOKKOS/atom_kokkos.cpp
View File

@ -248,56 +248,101 @@ void AtomKokkos::grow(unsigned int mask) {
return index in ivector or dvector of its location
------------------------------------------------------------------------- */
int AtomKokkos::add_custom(const char *name, int flag)
int AtomKokkos::add_custom(const char *name, int flag, int cols)
{
int index;
if (flag == 0) {
if (flag == 0 && cols == 0) {
index = nivector;
nivector++;
iname = (char **) memory->srealloc(iname,nivector*sizeof(char *),
"atom:iname");
ivname = (char **) memory->srealloc(ivname,nivector*sizeof(char *),
"atom:ivname");
int n = strlen(name) + 1;
iname[index] = new char[n];
strcpy(iname[index],name);
ivname[index] = new char[n];
strcpy(ivname[index],name);
ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *),
"atom:ivector");
memory->create(ivector[index],nmax,"atom:ivector");
} else {
} else if (flag == 1 && cols == 0) {
index = ndvector;
ndvector++;
dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *),
"atom:dname");
dvname = (char **) memory->srealloc(dvname,ndvector*sizeof(char *),
"atom:dvname");
int n = strlen(name) + 1;
dname[index] = new char[n];
strcpy(dname[index],name);
dvname[index] = new char[n];
strcpy(dvname[index],name);
dvector = (double **) memory->srealloc(dvector,ndvector*sizeof(double *),
"atom:dvector");
this->sync(Device,DVECTOR_MASK);
memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,
"atom:dvector");
this->modified(Device,DVECTOR_MASK);
}
} else if (flag == 0 && cols) {
index = niarray;
niarray++;
ianame = (char **) memory->srealloc(ianame,niarray*sizeof(char *),
"atom:ianame");
int n = strlen(name) + 1;
ianame[index] = new char[n];
strcpy(ianame[index],name);
iarray = (int ***) memory->srealloc(iarray,niarray*sizeof(int **),
"atom:iarray");
memory->create(iarray[index],nmax,cols,"atom:iarray");
icols = (int *) memory->srealloc(icols,niarray*sizeof(int),"atom:icols");
icols[index] = cols;
} else if (flag == 1 && cols) {
index = ndarray;
ndarray++;
daname = (char **) memory->srealloc(daname,ndarray*sizeof(char *),
"atom:daname");
int n = strlen(name) + 1;
daname[index] = new char[n];
strcpy(daname[index],name);
darray = (double ***) memory->srealloc(darray,ndarray*sizeof(double **),
"atom:darray");
memory->create(darray[index],nmax,cols,"atom:darray");
dcols = (int *) memory->srealloc(dcols,ndarray*sizeof(int),"atom:dcols");
dcols[index] = cols;
}
return index;
}
/* ----------------------------------------------------------------------
remove a custom variable of type flag = 0/1 for int/double at index
free memory for vector and name and set ptrs to a null pointer
ivector/dvector and iname/dname lists never shrink
free memory for vector/array and name and set ptrs to a null pointer
these lists never shrink
------------------------------------------------------------------------- */
void AtomKokkos::remove_custom(int flag, int index)
void AtomKokkos::remove_custom(int index, int flag, int cols)
{
if (flag == 0) {
if (flag == 0 && cols == 0) {
memory->destroy(ivector[index]);
ivector[index] = nullptr;
delete [] iname[index];
iname[index] = nullptr;
} else {
//memoryKK->destroy_kokkos(dvector);
dvector[index] = nullptr;
delete [] dname[index];
dname[index] = nullptr;
ivector[index] = NULL;
delete [] ivname[index];
ivname[index] = NULL;
} else if (flag == 1 && cols == 0) {
dvector[index] = NULL;
delete [] dvname[index];
dvname[index] = NULL;
} else if (flag == 0 && cols) {
memory->destroy(iarray[index]);
iarray[index] = NULL;
delete [] ianame[index];
ianame[index] = NULL;
} else if (flag == 1 && cols) {
memory->destroy(darray[index]);
darray[index] = NULL;
delete [] daname[index];
daname[index] = NULL;
}
}

4
src/KOKKOS/atom_kokkos.h
View File

@ -69,8 +69,8 @@ class AtomKokkos : public Atom {
void sync_overlapping_device(const ExecutionSpace space, unsigned int mask);
virtual void sort();
virtual void grow(unsigned int mask);
int add_custom(const char *, int);
void remove_custom(int, int);
int add_custom(const char *, int, int);
void remove_custom(int, int, int);
virtual void deallocate_topology();
void sync_modify(ExecutionSpace, unsigned int, unsigned int);
private: