COSMO-SMD Initialization (regarding solvent accessible surface area)

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9:48:24 AM PST - Wed, Dec 30th 2015

Edoapra,

1) I have run the QA test cases.

For the PhoWat_SMD_HF case, I still get:

G(SMD-CDS) energy (kcal/mol)  =     0.000

SMD-CDS SASA (angstrom**2)    =     0.000

Whereas for the CH3OH2pWat_SMD_M062X case, I get the expected:

G(SMD-CDS) energy (kcal/mol)  =     3.326

SMD-CDS SASA (angstrom**2)    =    90.615

I have uploaded the complete output files here: https://github.com/tsenf/nwchem_SMD_QA

2) Our NWCHEM installation, running on a Springdale Linux OS, uses the following modules:

intel/16.0/64/16.0.0.109

intel-mkl/11.3.0/0/64

intel-mpi/intel/5.0.3.048/64

Are there any other specific details regarding our software environment that would help troubleshoot this issue?

Thanks for your help,
Tom