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
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