Hi there, I am running a NWChem job with the following input:
START compound
MEMORY stack 900 heap 100 global 2000 mb
TITLE "Compound : 3-21G* geometry optimization"
GEOMETRY NOCENTER NOAUTOZ NOAUTOSYM
LOAD format xyz "slab.opt.xyz"
END
BASIS SPHERICAL
* library 3-21G* file /home/xxx/opt/nwchem-6.5/libraries/
END
DFT
DIRECT
ITERATIONS 1000
XC xpbe96 cpbe96
DISP vdw 2
GRID nodisk
END
FREQ
temperature 1 298.15
END
TASK DFT raman
where my geometry has 100 atoms, the largest is sulfur. I was running this job on a 8 core machine with 24GB ram.
Now I recieved this error:
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:task_raman: nfreq failed:: -1
(rank:0 hostname:node0631 pid:3550):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Can someone explain me what happened? Thanks.
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