CCSD Optimization


Just Got Here
Dear NWChem users,
I am trying to make a geometry optimization employing the CCSD method. The size of the molecule
is 17 atoms. I am using a parallel machine, a supercomputer.
However, after the first SCF cycle and accessing the CCSD module the following
message is appeared:
rank:69 hostname:c137 pid:4510):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)

For I/O scheme at the CCSD module i am using the default one, that is ga : Fully incore, Global Array virtual file,
Is there anyone who could offer to me a hint on how to overcome this issue?
The best.
Aggelos Avramopoulos

Forum Vet
We'll need some additional information, such as an input, more output information than the one line, and some information about the computer you are running on (# of processors, network seems to be IB, how it was compiled etc.). You can send a full output to bert.dejong@pnnl.gov.

Bert



Quote:Aggelos.avramopoulos Jun 5th 11:15 am
Dear NWChem users,
I am trying to make a geometry optimization employing the CCSD method. The size of the molecule
is 17 atoms. I am using a parallel machine, a supercomputer.
However, after the first SCF cycle and accessing the CCSD module the following
message is appeared:
rank:69 hostname:c137 pid:4510):ARMCI DASSERT fail. ../../ga-5-1/armci/src/devices/openib/openib.c:armci_call_data_server():2193 cond:(pdscr->status==IBV_WC_SUCCESS)

For I/O scheme at the CCSD module i am using the default one, that is ga : Fully incore, Global Array virtual file,
Is there anyone who could offer to me a hint on how to overcome this issue?
The best.
Aggelos Avramopoulos


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