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));
cp -v config $1/config
-./mdrun -c ./config -s $1
+time ./mdrun -c ./config -s $1
if [ "$?" == "0" ]; then
#./perms
EOF
# submit job
-qsub run_$rf
-
-if [ "$?" == "0" ]; then
- #./perms
- if [ "$1" ] ; then
- # whole simulation cell
- #./visualize -w 640 -h 480 -d $1
-
- # center unit cell
- #./visualize -w 640 -h 480 -d $1 \
- # -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 \
- # -b -2.03 -2.03 -2.03 3.39 3.39 3.39 \
- # -r 0.6 -c 0.5 -11.0 2.5 -B 0.1
-
- # old rasmol
- #rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
- #./ppm2avi $1
- fi
-fi
+qsub -q all.q run_$rf
+