[DFTB-Plus-User] RE Ben: Error message of "severe (174): SIGSEGV, segmentation fault occurred"

[#WU XING#]

Dear Ben Hourahine,

Thank for your suggestion. 

Yes I am using MPI run, and the code is as the following:

#!/bin/sh

#PBS -N geo_3rdNanocluster
#PBS -l nodes=2:ppn=2
#PBS -l ncpus=4
#PBS -l walltime=72:00:00
#PBS -V
#PBS -m bea
#PBS -M wu0008ng at ntu.edu.sg
#PBS -o output_geo_3rdNanocluster.out
#PBS -e err_geo_3rdNanocluster.log

cd dftb/dftb+_1.0.1_src/prg_dftb/_obj_x86_64-linux-ifort

# Run the program
./dftb+

According to your suggestion, I should change 'nodes=2:ppn=2' to
'nodes=1:ppn=1'? Or not necessary since it is MPI?

Also, I am trying to calculate SiO2 cluster, so is it appropriate to set
like the following?

MaxAngularMomentum = {
    O = "d"
    Si = "d"
}
 
I am very new to the quantum chemistry area, so your suggestion would be
very helpful to me. 

Thank you. 

Best regards.
 
Wu Xing

------------------------------

Message: 2
Date: Mon, 01 Dec 2008 18:39:55 +0000
From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
Subject: Re: [DFTB-Plus-User] Error message of "severe (174): SIGSEGV,
	segmentation fault occurred"
To: User list for DFTB+ related questions
	<dftb-plus-user at dftb-plus.info>
Message-ID: <49342F7B.2070301 at strath.ac.uk>
Content-Type: text/plain; charset=ISO-8859-1

Hello WU Xing,

I would like to add to B?lint's comment, that you also appear to be
running in parallel (there is some message about 'nodes=2:ppn=2' in part
of the error stream). Is this a shared memory machine, or are you using
something like mpirun?

In either case, I would suggest you try using a serial run with only a
single processor as a first attempt. 300 atoms is quite a small system
(unless you have many d or f electron atomic species), so you may even
be able to be run completely in serial.

Regards

Ben