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

Add version with explicit types for atoms

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-05-19 23:51:02 +02:00
parent f7f7ae2002
commit 4496e91125
7 changed files with 91 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/main.c
View File

@@ -47,13 +47,14 @@ typedef enum {
NUMTIMER
} timertype;
extern double computeForce( Parameter*, Atom*, Neighbor*);
extern double computeForce( Parameter*, Atom*, Neighbor*, int);
void init(Parameter *param)
{
param->epsilon = 1.0;
param->sigma6 = 1.0;
param->rho = 0.8442;
param->ntypes = 4;
param->ntimes = 200;
param->dt = 0.005;
param->nx = 32;
@@ -205,7 +206,7 @@ int main (int argc, char** argv)
setup(&param, &atom, &neighbor);
computeThermo(0, &param, &atom);
computeForce(&param, &atom, &neighbor);
computeForce(&param, &atom, &neighbor, 1);
timer[FORCE] = 0.0;
timer[NEIGH] = 0.0;
@@ -221,7 +222,7 @@ int main (int argc, char** argv)
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
}
timer[FORCE] += computeForce(&param, &atom, &neighbor);
timer[FORCE] += computeForce(&param, &atom, &neighbor, 1);
finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {