Error opening XSC output file...Invalid argument

From: Randy Crawford (rand_at_rice.edu)
Date: Thu Aug 26 2004 - 13:48:38 CDT

I'm trying to install NAMD 2.5 on an Itanium cluster (I know nothing about
NAMD), but I'm consistently getting this runtime error after what appears to be
a successful run:

"
ENERGY: 1000 20.4882 24.9378 3.8425 5.9625
     3.8059 -34.5521 0.0000 0.0000 41.4572
65.9420 213.9714 66.0725 66.0875 213.9714

WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 9888
FATAL ERROR: Error opening XSC output file <alanin.xsc>: Invalid argument
"

I've seen this with the alanin example as well as another example (whose origin
I don't know). I've searched the NAMD Wiki, the NAMD-L, and via Google, to no
avail.

What am I doing wrong? Why is this error occurring? I've tracked the error to
the offending line of C++ code in Controller.C, but I can't begin to guess why
the file open call fails, nor what "Invalid argument" means.

I compiled NAMD 2.5 with gcc 3.3.3 and mpich 1.2.6 (using shmem and ethernet).
I'm running with 4 MPI processes on two dual SMP nodes. I'm invoking the
program using mpiexec within PBS Pro with:

    mpiexec -comm mpich-p4 namd2 alanin.namd

The alanin.namd file is unchanged from the original:

"
# NAMD CONFIGURATION FILE FOR DECALANIN

# protocol params
numsteps 1000

# initial config
coordinates alanin.pdb
temperature 300K
seed 12345

# output params
outputname /tmp/alanin
binaryoutput no

# integrator params
timestep 1.0

# force field params
structure alanin.psf
parameters alanin.params
exclude scaled1-4
1-4scaling 1.0
switching on
switchdist 8.0
cutoff 12.0
pairlistdist 13.5
margin 0.0
stepspercycle 20
"

Thanks for any help,

    Randy

-- 
Randy Crawford   http://www.ruf.rice.edu/~rand   rand AT rice DOT edu

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:18:21 CST