Difference between revisions of "WebMO"

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WebMO is a web interface to the Gaussian chemistry tool maintained in the cluster world. Currently it and Gaussian live on Whedon. The official project website is [https://www.webmo.net/ here] and you can access our instance (if you have a WebMO-specific user account) [http://w0.cluster.earlham.edu/~alice/webmo-cgi-bin/login.cgi here].
 
WebMO is a web interface to the Gaussian chemistry tool maintained in the cluster world. Currently it and Gaussian live on Whedon. The official project website is [https://www.webmo.net/ here] and you can access our instance (if you have a WebMO-specific user account) [http://w0.cluster.earlham.edu/~alice/webmo-cgi-bin/login.cgi here].
  
== An old configuration example ==
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This is a guide for students and others who want to use WebMO.
  
[[Cluster:_New_BobSCEd_Install_Log|Notes below taken from here.]]
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== First time logging in ==
  
'''WebMO'''
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Some user accounts have been used to log in to WebMO to use Gaussian but others have not. If you have not, you will see a “join group” screen after entering your credentials. (Put another way, for any given user, that screen only appears on the first login, so that the software knows what group to associate each user with. After that, user accounts work as expected.)
* yum installed httpd
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* Installed on bs0 with the following params:
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Use the `wu*` password (ask a chemistry professor) to join the webmo group.
<pre>
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Path to perl:        /usr/bin/perl
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== Disclaimer ==
Webserver name:      bs0-new.cluster.earlham.edu
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HTML directory:      /var/www/webmo
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Sometimes we have had issues with people submitting WebMO/Gaussian jobs from off-campus - specifically, that the web interface would display an error after submitting some jobs (pattern not clear from logs etc.). If this occurs, remain calm because your job is still being run.
HTML URL:            /webmo
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CGI script directory: /var/www/cgi-bin
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To retrieve the job afterward, you can look at your job history in WebMO.
CGI script URL:      /cgi-bin
 
User files directory: /mounts/bobsced/WebMO</pre>
 
* Get this error when authing with LDAP: <code>Can't locate Authen/Simple/LDAP.pm</code>
 
* yum installed perl-LDAP.noarch, didn't work, so used CPAN to install Authen::Simple::LDAP
 
* edited /var/www/cgi-bin/interfaces/authen.conf for our LDAP settings
 
* Before externally authenticated users can use it, you have to go in as administrator and check the box to allow them in the Webmo group (or whatever other group)
 
* Gamess:
 
** yum install compat-gcc-34-g77.x86_64 and gfortran
 
** Followed directions from [http://www.webmo.net/support/gamess_linux.html Webmo site]
 
* Added the following line to httpd.conf:
 
:<code>SuexecUserGroup bob users </code>
 
* Gaussian 09 not supported, though it's installed in /mounts/bobsced/usr/local/g09
 
* Installed g03, except get errors:
 
<pre>Erroneous write during file extend. write 160 instead of 4096
 
Probably out of disk space.
 
Write error in NtrExt1: No such file or directory
 
</pre>
 
or
 
<pre>Write error in NtrExt1: Bad address</pre>
 
** To fix this, do <code>echo 0 > /proc/sys/kernel/randomize_va_space</code>
 
** <font color="green">This needs to be set to happen all the time on boot</font>
 

Revision as of 13:46, 8 June 2020

WebMO is a web interface to the Gaussian chemistry tool maintained in the cluster world. Currently it and Gaussian live on Whedon. The official project website is here and you can access our instance (if you have a WebMO-specific user account) here.

This is a guide for students and others who want to use WebMO.

First time logging in

Some user accounts have been used to log in to WebMO to use Gaussian but others have not. If you have not, you will see a “join group” screen after entering your credentials. (Put another way, for any given user, that screen only appears on the first login, so that the software knows what group to associate each user with. After that, user accounts work as expected.)

Use the `wu*` password (ask a chemistry professor) to join the webmo group.

Disclaimer

Sometimes we have had issues with people submitting WebMO/Gaussian jobs from off-campus - specifically, that the web interface would display an error after submitting some jobs (pattern not clear from logs etc.). If this occurs, remain calm because your job is still being run.

To retrieve the job afterward, you can look at your job history in WebMO.