moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Fixed some compiler errors - the simulation seems to be off regarding how many ghost atoms are used -> some bugfixing might be needed

Browse Source
This commit is contained in:
Martin Bauernfeind 2022-07-03 21:14:33 +02:00
parent 463de5b1ed
commit 7e8fd96fa4
2 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/includes/pbc.h
View File

@ -25,7 +25,7 @@
#ifndef __PBC_H_
#define __PBC_H_
extern void initPbc();
extern void initPbc(Atom*);
extern void updatePbc(Atom*, Parameter*);
extern void updatePbc_cuda(Atom*, Parameter*, Atom*, bool, const int);
extern void updateAtomsPbc(Atom*, Parameter*);

2
src/main.c
View File

@ -347,7 +347,7 @@ int main(int argc, char** argv)
if(doReneighbour) {
timer[NEIGH] += reneighbour(&param, &atom, &neighbor, &c_atom, &c_neighbor, num_threads_per_block);
} else {
updatePbc(&atom, &param, &c_atom, false, num_threads_per_block);
updatePbc_cuda(&atom, &param, &c_atom, false, num_threads_per_block);
}
if(param.force_field == FF_EAM) {