Recognizes argument and quits
Just Got Here
8:53:45 AM PDT - Thu, Apr 24th 2014
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

Forum Vet
1:21:24 PM PDT - Thu, Apr 24th 2014
Davijosh
How many processors have you been using?
Does the example work with a single processor?

Just Got Here
5:47:09 AM PDT - Mon, Apr 28th 2014
I have been just trying to run with one initially as a test. I have even tried to run with a "specified" single processor by invoking mpirun -np 1 nwchem s2.nw, but I get

argument  1 = S2.nw

--------------------------------------------------------------------------

mpirun has exited due to process rank 0 with PID 31050 on

node dev-amd09 exiting without calling "finalize". This may

have caused other processes in the application to be

terminated by signals sent by mpirun (as reported here).

--------------------------------------------------------------------------

Forum Vet
10:56:53 AM PDT - Mon, Apr 28th 2014
Davijosh
You might want to contact the person that has installed NWChem on the computer you are using to check if your your scripts
are compatible with the installation settings


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