What is the error: "0:0:texas: nerror called:: -1" related to?

Asked by Åsmund Kaupang

Duplicate of: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2499/NWChem_6.6-27746_error_with_aug-....html

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
 ------------------------------------------------------------------------
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://www.nwchem-sw.org/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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Åsmund Kaupang
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Edoardo Apra (edoapra) said :
#1

This error occurs only with the nwchem package available in 17.10 Artful.
The nwchem package that 16.04.3 Xenial ships is correctly patched.

My advise for the Artful maintainer is to move to the 6.8 NWChem release that will be out very soon

https://github.com/nwchemgit/nwchem

Revision history for this message
Åsmund Kaupang (twotoneblue) said :
#2

My sincerest thanks for your assistance, Dr. Apra.