AMBER Archive (2006)

Subject: AMBER: output file not generated

From: bala (bala_at_igib.res.in)
Date: Fri Sep 01 2006 - 10:35:40 CDT

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
-------------
command line i used to submit job
---------------------------------------------------------------------------------------------------------------------------------------------------
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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