System: NWChem 6.3, 64-bit CentOS 6.5, 32 GB memory, dual quad-core Xeon node
WebMO 14 job queue manager
Input file:
scratch_dir /scratch/webmo-4656/3420
title "Pyr-6311ppG2d2p-B3LYP-OptFreq-NW"
charge 0
geometry
C 0.00000000 0.00000000 0.00000000
N 0.00000000 1.13688500 -0.69228100
C 0.00000000 2.27377000 0.00000000
C 0.00000000 2.32857900 1.38780800
C 0.00000000 1.13688500 2.09612400
C 0.00000000 -0.05480900 1.38780800
H 0.00000000 -1.01099400 1.89475400
H 0.00000000 1.13688500 3.17952800
H 0.00000000 3.28476400 1.89475400
H 0.00000000 3.18852600 -0.58437300
H 0.00000000 -0.91475600 -0.58437300
end
basis noprint
* library 6-311++G(2d,2p)
end
dft
XC b3lyp
mult 1
end
task dft optimize
task dft freq
Executing command: mpirun -machinefile /scratch/webmo-4656/johnkeller/3420/nodes -np 8 /usr/local/nwchem/bin/nwchem input.inp
This job finished correctly, but required 1h 35 min! while G09 took 10 min. Is this speed difference normal? Can anyone see problems in the input file, or machine setup, that would lead to the slow execution by NWC?
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