| 4:58:54 AM PST - Thu, Nov 10th 2016 |
|
Hi to all!
I am currently using NWCHEM 6.5 for BSSE corrected DFT calculations on molecular dimers and I have encountered a problem that seems to be related to the number of atoms per molecule (monomer).
When the number of atoms per monomer exceeds 100, NWCHEM crashes, reporting a series of error messages related to geom_destroy.
Right after "NWChem DFT Gradient Module", NWCHEM lists the geometric data associated to the two monomers. When the monomer has 101 atoms, I get the first two entries of the "Charge" column of the first monomer equal to zero and when it has 102 atoms, the first six entries are equal to zero, while all other values have the correct values.
Then, after NWCHEM lists the effective nuclear repulsion energy and the nuclear dipole moment for the second monomer, it crashes reporting:
geom_destroy: geometry handle invalid 0
geom_destroy: open geometies: 2
1 geom_destroy: "geometry" -> "geometry"
geom_destroy: geometry handle invalid 0
geom_destroy: open geometies: 2
1 geom_destroy: "geometry" -> "geometry"
2 geom_destroy: "geometry" -> "geometry"
geom_destroy: geometry handle invalid 0
geom_destroy: open geometies: 2
1 geom_destroy: "geometry" -> "geometry"
2 geom_destroy: "geometry" -> "geometry"
geom_destroy: geometries in last accessed data base: 6
geom_destroy: geometry handle invalid 0
geom_destroy: open geometies: 2
1 geom_destroy: "geometry" -> "geometry"
2 geom_destroy: "geometry" -> "geometry"
geom_destroy: geometries in last accessed data base: 6
geometry
driverinitial
lowerMolg
lowerMol
upperMolg
I truly appreciate any help and input!
Best regards,
Orestis
|