Benzene from examples/DFT/benzene/PARATEC/1-scf fails

Submitted by af3 on Tue, 11/26/2013 - 10:31

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This is not completely related to BGW, but when I try to run benzene input (from 1.0.6) it fails (on hopper):

pbs file:

#!/usr/bin/env bash
#PBS -N scf
#PBS -l advres=username
#PBS -q regular
#PBS -l mppwidth=24
#PBS -l walltime=00:15:00
#PBS -V

module load paratec

# This parallel script launches PARATEC.

# You must always do the following to go to your working directory!
cd $PBS_O_WORKDIR

aprun -n 24 paratec.mpi

================================
I get:

The crystal system is orthorhombic with operations:
1 2 3 4 25 26 27 28

the space group of the crystal is symmorphic

Operation number

Rotation matrices (r-lattice) and fractional translations (r-lattice)

Checking in r-space
Checking in g-space
*** SYMMETRY COULD NOT FIND IDENTITY.
*** ERROR CHECK INPUT FILE COORDINATES
*** ARE TWO ATOMS AT SAME COORD?
error mesg: Catastrophic failure - could not find identity in crstl
stopping from mystop...

thanks.

dstrubbe's picture

Submitted by dstrubbe on Mon, 12/02/2013 - 15:42

Sorry, we cannot take on providing support for PARATEC here. I advise you to use Quantum ESPRESSO unless you have a special reason to use PARATEC.

Anyway, I think this may be a problem with the paratec build on hopper (assuming you are using the module there), as I do not have this error when running on my MacBook.