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

Fix integration with mass and add VTK output

Browse Source 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-29 16:52:19 +02:00
parent d9c9cba12d
commit 0f1e824507
6 changed files with 93 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/thermo.c
View File

@@ -31,7 +31,7 @@ static MD_FLOAT *tmparr;
static MD_FLOAT *engarr;
static MD_FLOAT *prsarr;
static MD_FLOAT mvv2e;
static int dof_boltz;
static MD_FLOAT dof_boltz;
static MD_FLOAT t_scale;
static MD_FLOAT p_scale;
static MD_FLOAT e_scale;
@@ -81,7 +81,6 @@ void computeThermo(int iflag, Parameter *param, Atom *atom)
t = t * t_scale;
p = (t * dof_boltz) * p_scale;
int istep = iflag;
if(iflag == -1){