[Condor-users] running namd in Condor-G

["emir mahmut bahsi" <embahsi@xxxxxxxxx>]

Hello all,
I am trying to submit a condor job in my local machine which submits it to a site that has pbs scheduler. This job is an mpirun job and it runs namd2 via mpi.
namd2
is one executable which is used in some (in biology) scientific calculations. namd2 takes a file path as an argument.

Command line e.g. : namd2 min1.conf
Command line e.g for mpi-namd : mpirun -np $np -machinefile $PBS_NODEFILE namd2  min1.conf

However, whatever I try
it does not except that argument as the file name. It always gives me
the following error:

------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: No simulation config file specified on command line.

My condor submit file is following:

universe     = globus
globusscheduler = <site>/jobmanager-pbs
executable   = <directory path for namd>/namd2
arguments  = "<directory path for config file>/min1.conf"
environment = "CHARMRUN=<directory path for charmrun>/charmrun"
remote_initialdir = /.../../.../sim/0000
should_transfer_files = YES
when_to_transfer_output = ON_EXIT
transfer_executable = false
error        = tom_condor_old.error
output       = tom_condor_old.output
log          = tom_condor_old.log
notification = never
globusrsl = (project=<allocation>)(jobType=mpi)(count=04)(queue = checkpt)(arguments=<directory path for config file>/min1.conf)
queue

Since
I did not know whether I have to give the argument name as the argument
in condor-dagman or argument as a value in globusrsl; I wrote in both
places (as you can see above).

I am trying to solve that problem for days but I could not.

Thanks,
-- 
Emir Mahmut Bahsi
Research assistant
Dept of Computer Science at LSU
Room 231, Johnston Hall
Louisiana State University
Baton Rouge, LA 70803
embahsi@xxxxxxxxxxx
http://www.cct.lsu.edu/~embahsi