| 2:46:03 AM PST - Tue, Nov 15th 2011 |
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Hi,
i'm running nwchem installed from RPM on CentOS 5 x86_64:
(http://nwchemgit.github.io/Special_AWCforum/st/id262/RPMS_of_NWchem.html), with
mpiexec -np 4 nwchem
I want to limit disk io as much as possible (see the attached input below), but still
noticed periodically the presence of "*.junk.[0-3]" files.
For the CH3Cl system one junk file has a size of ~10 Megabytes.
What are the junk files are how to get rid of them?
geometry noautoz noautosym
C 8.891415 8.514659 8.352891
Cl 8.891415 8.514659 10.130231
H 8.891415 9.543977 8.0
H 9.78283 8.0 8.0
H 8.0 8.0 8.0
end
basis spherical
end
dft
mult 1
xc slater perdew81
iterations 300
convergence gradient 0.0005
convergence energy 1e-06
convergence density 1e-05
grid fine nodisk
smear 0.0
tolerances tight
direct
noio
end
set int:txs:limxmem 134217728
memory total 8000 Mb
task dft energy gradient
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