WebMO - Computational chemistry on the WWW
Recent news

WebMO 13.0 is now available for free download!

WebMO 13.0 Pro and Enterprise have a variety of additional features and is available for purchase.

WebMO can now build bulk, periodic (1D, 2D, 3D) materials. Periodic calculations are supported in Gaussian, PWSCF, and VASP!

August 23, 2019

NWChem 6.0 Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » WebMO Installation » Other » NWChem 6.0 « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Sunday, August 14, 2011 - 1:33 pm:   

The NWCHem website now has version 6.0 available for download. Is WebMO compatible w this version of NWChem? If not, can one still obtain v 5.5?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 192
Registered: 11-2006
Posted on Monday, August 15, 2011 - 8:13 am:   

I believe WebMO 10.1 should be compatible with NWChem 6. I did check WebMO 11 (to be released later this week), and it certainly works.
John Keller
Unregistered guest
Posted on Thursday, August 25, 2011 - 1:57 am:   

Hi-I installed nwchem-6.0 per directions, and a test job logged onto the server as keller4 (users, gaussian group member). Get a "Cannot execute /usr/local/nwchem/bin/nwchem: No such file or directory" error and job fails. I use the "chown" and "chmod" commands per directions. Gaussian 09 and MOPAC2009 jobs run fine on this server under control of WebMO 10.1. This is the enterprise version we purchased some time ago.
John Keller
Unregistered guest
Posted on Thursday, August 25, 2011 - 1:58 am:   

That is, ..a test job... RUNS FINE.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 193
Registered: 11-2006
Posted on Thursday, August 25, 2011 - 10:09 am:   

You should go into the "Interface Manager" under admin and set the path the NWChem to correspond to where you actually installed NWChem.

The error suggests that it is simply installed somewhere other than "/usr/local/nwchem".
John Keller
Unregistered guest
Posted on Thursday, October 20, 2011 - 1:37 am:   

..back on task... Still having the same problem and same message. I am uploading output from ls -l commands showing folders, files and link for NWCHEM. Any suggestions on what to try next. (Entering the actual folder name in WebMO Interface manager changed nothing: same result.)
text/plainNWCHEM folder and files listed
NWCHEM-files-Keller.txt (1.9 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 200
Registered: 11-2006
Posted on Thursday, October 20, 2011 - 10:11 am:   

Please check the "run_log" file in the job directory to better see what is going on. In particular, I see now that the error message can be deceiving if you are trying to run the job with more than one CPU. (In that case it tries to use mpirun, which may be the problem!)

The "run_log" should have details on EXACTLY what WebMO is trying to do.
Anonymous
 
Posted on Friday, March 01, 2013 - 12:39 pm:   

I tried NWChem with WebMO, everything seems to work, but the webmo section at defining job seems not to work well. It does not offer preview of the generated input, and I cannot click the arrow to submit the job. Am I missing something?
JR Schmidt
Moderator
Username: Schmidt

Post Number: 337
Registered: 11-2006
Posted on Friday, March 01, 2013 - 2:28 pm:   

Odd. Try the demo server. Does that work for you? If not, what browser / OS are you using?

Add Your Message Here
Post:
Username: Posting Information:
This is a public posting area. Enter your username and password if you have an account. Otherwise, enter your full name as your username and leave the password blank. Your e-mail address is optional.
Password:
E-mail:
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message
Action:

Topics | Last Day | Last Week | Tree View | Search | Help/Instructions | Program Credits Administration