Dear all,
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. 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 exampe 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
------------------------------------------------------------------------
texas: nerror called 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
9: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:texas: nerror called:: -1
(rank:0 hostname:attractor pid:3911):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
--------------------------------------------------------------------------
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/kernel/shmmax
68719476736
cat /proc/sys/kernel/shmall
18446744073692774399
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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