Hi,
I am trying to run a DFT single point calculation with roughly 2000 electrons. The calculation stops before the first iteration with the following error :
Loading old vectors from job with title :
Time after variat. SCF: 177.8
Time prior to 1st pass: 178.1
Grid_pts file = ./1Auarmchair9x17.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 76 Max. recs in file = 53809113
0: error ival=4
(rank:0 hostname:node-e3-28 pid:596):ARMCI DASSERT fail. openib.c:armci_call_data_server():2010 cond:(pdscr->status==IBV_WC_SUCCESS)
I am running the calculation on 48 cpus with a total of 80 Go. I tried increasing the global memory to 60 Go without success.
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