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Date: Tue, 14 Sep 2004 00:19:08 -0400 (EDT)
From: Edward.J.Sanville@dartmouth.edu (Edward J. Sanville)
Subject: Re: Strange error in sample pspw calculation with nwchem-4.6
To: Edward.J.Sanville@dartmouth.edu (Edward J. Sanville)
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--- Edoardo Apra wrote:
Ed
please supply more details about your problems:
1) HW and SW details of the computer you are using
2) input file
Thanks, Edo
--- end of quote ---

Hardware details:
I am running it on a single node of a beowulf cluster.  I'm not the administrator, but I know that each node contains two 2.8 GHz Xeon cpus with hyperthreading and 512KB of L2 cache.  When I run top, I find that I have 2572072k of memory.

Software details:
The OS is Redhat Linux 9.  Linux version 2.4.20-28.9 (bhcompile@porky.devel.redhat.com) (gcc version 3.2.2 20030222 (Red Hat Linux 3.2.2-5))
NWChem version 4.6

Input file:
The input file is exactly copied from the pspw manual page, reproduced here:

PERMANENT_DIR /home/edsan/nwchem
SCRATCH_DIR /scratch

title "SiC 8 atom cubic cell - geometry and unit cell optimization"

start SiC

#**** Enter the geometry using fractional coordinates ****
geometry units au center noautosym noautoz print
  system crystal
    lat_a 8.277d0
    lat_b 8.277d0
    lat_c 8.277d0
    alpha 90.0d0
    beta  90.0d0
    gamma 90.0d0
  end
Si    -0.50000d0  -0.50000d0  -0.50000d0
Si     0.00000d0   0.00000d0  -0.50000d0
Si     0.00000d0  -0.50000d0   0.00000d0
Si    -0.50000d0   0.00000d0   0.00000d0
C     -0.25000d0  -0.25000d0  -0.25000d0
C      0.25000d0   0.25000d0  -0.25000d0
C      0.25000d0  -0.25000d0   0.25000d0
C     -0.25000d0   0.25000d0   0.25000d0
end

#***** setup the nwpw gamma point code ****
nwpw
   simulation_cell
     ngrid 16 16 16
   end
   ewald_ncut 8
end
set nwpw:minimizer 2
set nwpw:psi_nolattice .true.  # turns of unit cell checking for wavefunctions

driver
  clear
  maxiter 40
end
set includestress .true.    # this option tells driver to optimize the unit cell

task pspw optimize


-------------
Edward Sanville
Dartmouth College
Graduate Student, Physical Chemistry
1-603-646-9033