Hi,
i'm getting the following error with NWchem 6.0 and
http://nwchemgit.github.io/images/Nwchem-src-2011-Oct-25.tar.gz
(installed from RPMS
http://nwchemgit.github.io/Special_AWCforum/st/id262/RPMS_of_NWchem.html on CentOS 5 x86_64):
....
127:Segmentation Violation error, status=: 11
(rank:127 hostname:XXX pid:12303):ARMCI DASSERT fail. signaltrap.c:SigSegvHandler():301 cond:0
....
Problem looks similar to:
http://nwchemgit.github.io/Special_AWCforum/st/id43/#post_533
I run the input below (structure from doi:10.1063/1.2162161) up to 128 cores (2GB memory per core).
charge 0.0
geometry noautoz noautosym
Cr 8.0 8.0 8.0
Cr 8.0 8.0 9.679
end
basis spherical
\* library aug-cc-pvqz
end
dft
mult 1
xc xpbe96 cpbe96
iterations 300
convergence gradient 0.0005
convergence energy 1e-06
convergence density 1e-05
convergence nolevelshifting
grid coarse nodisk
smear 0.0
tolerances tight
direct
noio
end
property
dipole
end
memory total 1500 Mb noverify
task dft energy
aug-cc-pvtz runs fine on 4 cores.
The following does not fix the problem with aug-cc-pvqz (tried with NWchem 6.0 on 4 cores):
0. running
http://nwchemgit.github.io/images/Nwchem-6.0-binary-redhat-5-5-gcc-4-1-2.tgz in serial on a system with 24GB memory with "memory total 22000 Mb noverify"
1. using plain geometry (instead of geometry noautoz noautosym)
2. grid medium + removed direct and noio keywords
3. basis cartesian