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modified runmd scripts + added pressure debug line (commented) to moldyn
[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
dd8a527
..
b79dea6
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-1698,6
+1698,7
@@
printf("\rsched:%d, steps:%d/%d, T:%4.1f/%4.1f P:%4.1f/%4.1f V:%6.1f (%d)",
sched->count,i,moldyn->total_steps,
moldyn->t,moldyn->t_avg,
moldyn->p/BAR,moldyn->p_avg/BAR,
+ //moldyn->p/BAR,(moldyn->p-2.0*moldyn->ekin/(3.0*moldyn->volume))/BAR,
moldyn->volume,
(int)(t2.tv_sec-t1.tv_sec));