Dear all,

I have a problem with the DMol3 / B3LYP calculation on an organic molecule.

The geometry optimization alway fails before the first SCF calculation (during the "Generating Coulomb Integrals") or during it with the following error:

Message: Generating Coulomb integralsMessage: DMol3 job failedError: DMol3 exiting***** Error *****line number:                  1592  routine: AllocateMesh2Lm                Message: License checkin of MS_dmol successfulAPPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)

and the "std.err" file:

Fatal error in MPI_Abort: Invalid communicator, error stack:MPI_Abort(140): MPI_Abort(comm=0x0, errorcode=200) failedMPI_Abort(79).: Invalid communicator

Technicals specs.: MS DMol3 version 6.1, computer cluster running on Cent OS (the very same as RHEL 5), 24 cores, 60GB memory on a slave node.

Calculation specs.: Geometry optimization, organic molecule (cca 150 light atoms: 47xC,87xH,4xN,6xO; DNP basis, about 1200 valence orbitals), Quality of all Fine. Fails even with 60GB memory per core (max of my physical memory).

Simple jobs (ethane etc.) with the same settings work fine. I'm trying this one with lower accuracy but without succes. Accelrys Support estimates the memory need for coarse about 60GB, could be higher (bad news for me...), but that's only an estimate. The problem could be just a lack of memory, but maybe not.

Has anyone experience with a similar calculation on DMol? Or does anyone know, where the problem is?

Thank you all for hints.

Tomas