Dear Amber users,
I am running minimisation in a cluster using amber8. When i submit the jobs, the job is running but the ouput file is not generated. Herewith i have pasted my input file snd the command line with which i run sander. Kindly someone give me some insight on this.
input file
-----------
&cntrl
imin = 1, nmropt=1, ntpr = 100, ntb = 1, cut=10, ntr=1, restraint_wt=500.0, restraintmask=':1-40',
maxcyc = 2500,
ncyc = 1500,
&wt type='END',
/
Hold the solute fixed
LISTOUT=POUT
DISANG=RST.f
END
END
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command line i used to submit job
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bsub -e $BALA/er_01.txt -o $BALA/log_01.txt -n /opt/hpmpi/bin/mpirun -srun $AMBERHOME/exe/sander -O -i $BALA/min1.in -c $BALA/new.inpcrd -p $BALA/new.prmtop -r $BALA/min1.rst -o $BALA/min1.out -ref $BALA/new.inpcrd
---------------------------------------------------------------------------------------------------------------------------------------------------
thanks in advance.
c.bala
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Received on Sun Sep 03 2006 - 06:07:22 PDT
