WebMO - Computational chemistry on the WWW
Recent news

WebMO 16.0 is now available for free download!

WebMO 16.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

January 25, 2020

WebMO 15 cannot find NWChem 6.6 execu... Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » Other » WebMO 15 cannot find NWChem 6.6 executable « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Monday, March 21, 2016 - 4:02 am:   

I installed parallel NWChem 6.6 on my WebMO 15.0.003 server running CentOS 6.5. The webmo user can run NWC jobs directly with an "mpirun -np 2 /usr/local/nwchem/bin/nwchem input.in" command. But when the job is run through the WebMO interface, the job fails with a message "Cannot execute /usr/local/nwchem/bin/nwchem: No such file or directory". (Just to simply things, I had temporarily removed the -machinefile terms from run_nwchem.cgi. When they are left in, the job still fails.) SELINUX is disabled on this machine. Any hints on what I should try next?
JR Schmidt
Username: Schmidt

Post Number: 498
Registered: 11-2006
Posted on Monday, March 21, 2016 - 8:25 am:   

You may very well need the full path to mpirun (and maybe even adding some MPI libraries to LD_LIBRRARY_PATH) since these environment that WebMO is seeing is likely different than what you get on the command line.

Check the 'run_log' and other files in the job output directory for error messages.
John Keller
Unregistered guest
Posted on Monday, March 21, 2016 - 8:06 pm:   

JR, Thanks! That did it. I edited line 65 of run_nwchem.cgi to read:
$exec_command = "/usr/lib64/openmpi/bin/mpirun -np $nproc $nwchemBinary input.inp";
That is, added the full path of mpirun. The webmo daemon must not see the same environment variables and values as the webmo user. The PATH variable of this user includes /usr/lib64/openmpi/bin as the first entry, which should allow WebMO to find the executable.

Add Your Message Here
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.
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message

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