| 11:49:55 AM PDT - Tue, Jun 5th 2012 |
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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 amDear 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 |