On 29/01/2011 3:56 AM, Sai Pooja wrote:
Hi,
I am using tpbconv and mdrun to extend a simulation. I use it with the
append option but the files still get overwritten or erased. Can
someone help me in this regard?
Pooja
Commands (in python)
cmd = '(%s/tpbconv -extend %f -s rex_%d.tpr -o rex_%d.tpr)'
%(GROMPATH,dtstep,i,i)
os.system(cmd)
time.sleep(1)
cmd = 'nbs submit -command "'
cmd += '(%s/mdrun_mpi -noh -noversion -s rex_%d.tpr -e rex_%d -c
after_rex_%d -cpi restart%d -cpo restart%d -append -g rexlog%d -x
rextraj%d >/dev/null); ' %(GROMPATH,i,i,i,i,i,i,i)
cmd += '" '
cmd += '-nproc 1 '
cmd += '-name "GENHAM-DIHEDRAL-%d" '%(i)
cmd += '-mail start end '
cmd += '-elapsed_limit 16h >> rexid'
os.system(cmd)
More useful for diagnostic and record-preservation purposes is to
construct the cmd string and print it to stdout (or something).
At the moment it is far from clear that your -cpi file exists for the
new run.
Mark
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