From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 5
Posts 5
|
|
| 9:52:16 AM PDT - Tue, Oct 1st 2013 |
|
Hi, NWChemers,
I am running a problem of running nwchem with the following test run. The problem is that job has been run for quite a while but i do not see any output files in the directory yet? I was expecting some files such as *.db etc and eece.out file from "ecce_print ecce.out". I am wondering whether it is something wrong with my input that prevent output files or it is the cluster that i am running on? So I want to check my input before bothering my sys admins. Can I add some input control to make nwchem output some info for debug during the run? Any suggestions to improve the following input file to make it run faster and make debugging during the nwchem execution ? I kind of feel uncomfortable while I can not monitor the execution of the nwchem.
Thanks for your help!
Title "opt"
Start opt
memory stack 400 mb heap 600 mb global 1000 mb
charge 0
geometry noautosym units angstrom
N -0.0110000 0.00000 0.201000
C 0.0160000 0.00000 1.37200
C 0.0520000 0.00000 2.85200
H -0.975000 0.00000 3.24800
H 0.580000 -0.898000 3.20900
H 0.580000 0.898000 3.20900
end
ecce_print ecce.out
basis spherical noprint
* library aug-cc-pVDZ
end
scf
thresh 1.0e-6
tol2e 1.0e-8
singlet
rhf
semidirect memsize 62914560 filesize 0
end
task mp2 optimize
tce
QCISD
maxiter 999
thresh 1e-8
io ga
end
set tce:lineresp T
set tce:respaxis T T T
set tce:afreq 0.0
task tce energy
task tce frequencies
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
