From: hackbard Date: Mon, 18 Aug 2008 12:19:54 +0000 (+0200) Subject: modified runmd scripts + added pressure debug line (commented) to moldyn X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=3b28604c5a5c39b3041771891e4eed1999043341;p=physik%2Fposic.git modified runmd scripts + added pressure debug line (commented) to moldyn --- diff --git a/moldyn.c b/moldyn.c index dd8a527..b79dea6 100644 --- 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)); diff --git a/runmd b/runmd index 5db09fd..d50d9ae 100755 --- a/runmd +++ b/runmd @@ -14,7 +14,7 @@ fi cp -v config $1/config -./mdrun -c ./config -s $1 +time ./mdrun -c ./config -s $1 if [ "$?" == "0" ]; then #./perms diff --git a/runmd_rx200 b/runmd_rx200 index 9368141..4e4966e 100755 --- a/runmd_rx200 +++ b/runmd_rx200 @@ -23,22 +23,5 @@ cat > run_$rf <<-EOF EOF # submit job -qsub run_$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 +