| 4:58:17 PM PDT - Wed, Jul 16th 2014 |
|
While trying to run a dft frequency analysis of a molecule (around 50 atoms and 696 basis functions), the job systematically fails when running it on 40, 60, 80 or 120 cores. The job ends ok when I use 20 or 160 cores. I am using 2 GB per core of total memory. Can anyone give me some advice of how can I solve this problem?
This is the error message:
20: error ival=4
(rank:20 hostname:11 pid:62701):ARMCI DASSERT fail. ../../ga-5-2/armci/src/devices/openib/openib.c:armci_call_data_server():2189 cond:(pdscr->status==IBV_WC_SUCCESS)
40: error ival=4
(rank:40 hostname:12 pid:67120):ARMCI DASSERT fail. ../../ga-5-2/armci/src/devices/openib/openib.c:armci_call_data_server():2189 cond:(pdscr->status==IBV_WC_SUCCESS)
Thanks
Alfredo
Description of the cluster:
Infiniband Cluster
20 cores per node
64 GB per node
NWChem information
nwchem branch = 6.3
nwchem revision = 24652
ga revision = 10379
Compiled using ifort (IFORT) 14.0.2 20140120 and OpenMPI 1.6.5
|
|
|