Dear Sir
While running the following command for entropy the following error is seen
#!/bin/sh
#PBS -N SAH1
#PBS -l select=1:ncpus=8
#PBS -j oe
#PBS -q small
cd $PBS_O_WORKDIR > pwd
cat $PBS_NODEFILE > pbsnodes
/opt/intel/impi/4.1.0.024/intel64/bin/mpirun -machinefile $PBS_NODEFILE -np
8 $AMBERHOME/bin/MMPBSA.py.MPI -O -i mmpbsa_nm.in -o
FINAL_RESULTS_MMPBSA3.dat -sp 3pta_SAH_solvated.prmtop -cp 3pta_SAH.prmtop
-rp 3pta.prmtop -lp SAH.prmtop -y *.mdcrd > progress.log 2>&1
The error is as follows
CalcError: /opt/apps/AMBER/ROOT/amber12/bin/mmpbsa_py_nabnmode failed with
prmtop 3pta_SAH.prmtop!
Error occured on rank 4.
Exiting. All files have been retained.
FATAL: allocation failure in vector()
FATAL: allocation failure in vector()
FATAL: allocation failure in vector()
FATAL: allocation failure in vector()
FATAL: allocation failure in vector()
I request you to kindly guide me in debugging the error.
Regards
Arunima
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Received on Sat Apr 19 2014 - 22:00:08 PDT
