I am trying to run a test calculation of recently compiled NWChem 6.3 done with ifort 13 and openmpi 1.4.4 and it was installed on a high performance computer cluster with a module system. The previously installed NWChem 6.0 module works fine. Much of the hpcc system works around a bash shell however other shells are available as well.
I am running the tutorial script, in serial, shown here: http://nwchemgit.github.io/index.php/Release62:Plane-Wave_Density_Functional_Theory#NWPW_Tut...
echo
title "total energy of s2-dimer LDA/30Ry with PSPW method"
scratch_dir ./scratch
permanent_dir ./perm
start s2-pspw-energy
geometry
S 0.0 0.0 0.0
S 0.0 0.0 1.88
end
nwpw
simulation_cell
SC 20.0
end
cutoff 15.0
mult 3
xc lda
lmbfgs
end
task pspw energy
however the only output I get is:
argument 1 = S2.nw
That is all NWchem 6.3 will perform at this time.
I have tried different print directives to try and diagnose the problem, but I still get the same output.
Obviously something dire is going on in the NWChem 6.3 program, I am just unsure on how to diagnose the problem
Thank You
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