slow job execution

[alberto]

Hi, 

I'm trying to execute job below. I run with openmi and np=10. 

the output is pending for more than three hours...

Effective nuclear repulsion energy (a.u.)      55.3075576374

            Nuclear Dipole moment (a.u.)
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000

      Symmetry information
      --------------------

 Group name             D4h
 Group number             28
 Group order              16
 No. of unique centers     1

      Symmetry unique atoms

     1


                                 NWChem DFT Module
                                 -----------------


                                Ar-Ar_in_argon OPT

could it be a build problem?

Regards

Alberto

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

echo
memory  stack 1000 mb heap 50 mb global 300 mb noverify
start 2argon_in_argon_opt
scratch_dir /tmp/tmp_nwchem

title "Ar-Ar_in_argon OPT"
charge 0

geometry units angstroms print xyz
Ar      3.1000  0.0000  0.0000
Ar      0.0000  0.0000  0.0000
end
basis spherical
 Ar library cc-pvdz file /opt/SW/nwchem-master/src/basis/libraries/
end
cosmo
 dielec 1.5053
end
driver
 xyz Ar-Ar_in_Ar_opt
 maxiter 600
end
scf
 semidirect memsize 48000000 filesize 0
end
dft
 mult 1
 xc b3lyp
 disp vdw 3
 direct
 maxiter 600
 convergence energy 1d-7
 convergence damp 33  lshift .3
 grid fine
 print hight
end
set quickguess t
task dft optimize

[Edoardo Aprà]

Yes, it could be. However, since it is a very tiny job, I would try np=1 first