NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass

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12:56:42 AM PST - Mon, Dec 9th 2019

Hi,

A user was trying to optimize a large system at PSPW using pbe-96-grimme4 and the job crashed with internal error (see below). Does anyone has some ideas on how I can trace the problem? Thanks!

NWChem = 6.8, compiled with Intel Compiler, MKL and IntelMPI.

== Center of Charge ==


spin up     (   -0.0087,    0.1007,    0.8259 )

spin down   (   -0.0087,    0.1007,    0.8259 )

     total  (   -0.0087,    0.1007,    0.8259 )

ionic       (   -0.0081,    0.1029,    0.7776 )





== Molecular Dipole wrt Center of Mass ==


mu   =  (    0.0974,    0.3605,   -8.2089 ) au

|mu| =     8.2174 au,      20.8854 Debye

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

-0.213144281647089      -0.212605117301153

program stopped due to: internal error