What is the error: "0:0:texas: nerror called:: -1" related to?
Duplicate of: http://
I am using the Ubuntu package of NWChem 6.6-27746 on a workstation (hostname "attractor") with a Xeon E5-2620v4, 64 GB RAM and an EVGA GTX1080. It runs Ubuntu 17.10 (artful). I can also successfully compile the same version, and I receive errors very similar to the ones below which are produced with the apt-derived package.
uname -a
Linux attractor 4.13.0-19-generic #22-Ubuntu SMP Mon Dec 4 11:58:07 UTC 2017 x86_64 x86_64 x86_64 GNU/Linux
So what works? When I run the H2O-example file (basis set is 6-31g), it produces the correct energy without hickups. For the Neon file it runs without errors with 6-31g, but if this is changed to aug-cc-pvdz, as in the original example file, the run fails with these lines:
Superposition of Atomic Density Guess
-
Sum of atomic energies: -128.49634957
from getmem: mem. needed= 189886 , mem. available= 189091
Error no. 1 in getmem memory overflow : call no., amount requested : 85 45960
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texas: nerror called 0
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current input line :
9: task scf
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An error occured while computing integrals
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For more information see the NWChem manual at http://
For further details see manual section:
0:0:texas: nerror called:: -1
(rank:0 hostname:attractor pid:3911):ARMCI DASSERT fail. ../../ga-
-------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode -1.
What are these errors related to? I have read that the ARMCI DASSERT errors can be linked to memory issues, so here are my kernel.shmall and .shmmax settings:
cat /proc/sys/
68719476736
cat /proc/sys/
184467440736927
But this "texas"-error I cannot find much about... There is a Texas integrals patch, but shouldn't the patches have been applied to the Ubuntu package already? (Last modification to package was Fri, 04 Aug 2017). See: [1]
Let me know if you want me to run any diagnostic commands!
Any help is appreciated - thanks in advance!
best regards
Åsmund
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