Dear Sir/Madam,
I have a cpptraj input file as follows:
parm xxx.prmtoptrajin xxx.mdcrd.gzaverage xxx.pdb pdb
I then run $AMBERHOME/bin/cpptraj < cpptraj
It works perfectly. However, when I run the same command in mpirun and queuing the job at supercomputer system, it did not work. Following are some of the error message that I got.
=========================================================Error: CpptrajFile::SetupFile: NULL filename specified on READ or APPENDError setting up parm file < for read.Error: Could not open parm <Usage:
$AMBERHOME/bin/cpptraj [-p <Top1>, -p <Top2>, ...] [-i <Input>] [-debug <N>]
$AMBERHOME/bin/cpptraj <Top1> <Input> Additional options: --help, -help: print usage information and exit. -V, --version: print version information and exit. --defines: print list of defines used in compilation.======================================================CPPTRAJ: Trajectory Analysis. V12.4 ___ ___ ___ ___ | \/ | \/ | \/ | _|_/\_|_/\_|_/\_|_
Unrecognized input on command line: 3: -p4pg======================================================
What does those error message means, what can I do to solve this problem? Is it possible to run cpptraj in mpirun? Can I use more then one processors?
Best regards,
Catherine
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Received on Sun Aug 19 2012 - 19:00:04 PDT
