Difference between revisions of "JUSTUS2/Software/Schrodinger"

From bwHPC Wiki
Jump to: navigation, search
m (Windows)
 
(29 intermediate revisions by 7 users not shown)
Line 1: Line 1:
  +
{{Softwarepage|chem/schrodinger}}
  +
 
<!--{| align="right" {{Table|width=600px}} -->
 
<!--{| align="right" {{Table|width=600px}} -->
 
<!--{|{{Softwarebox}}-->
 
<!--{|{{Softwarebox}}-->
Line 10: Line 12:
 
|-
 
|-
 
| Availability
 
| Availability
  +
| [[BwForCluster_Chemistry]]
| [[bwUniCluster]] &#124; [[BwForCluster_Chemistry]] &#124; [http://www.zdv.uni-tuebingen.de/dienstleistungen/computing/bwhpc-c5-projekte.html#c278827 bwGRiD Tuebingen]
 
 
<!--
 
<!--
[[bwForCluster ENM]], [[bwForCluster MLS/WISO]], [[bwForCluster Theochem]], [[bwForCluster BinAC]]
+
[[bwUniCluster]] &#124; [[bwForCluster ENM]], [[bwForCluster Theochem]], [[bwForCluster BinAC]]
 
-->
 
-->
 
|-
 
|-
Line 22: Line 24:
 
|-
 
|-
 
| Links
 
| Links
| [https://www.schrodinger.com Homepage] &#124; [http://www.schrodinger.com/supportdocs/18/ Documentation]
+
| [https://www.schrodinger.com Homepage] &#124; [https://www.schrodinger.com/supportdocs/18/ Documentation]
 
|-
 
|-
 
| Graphical Interface
 
| Graphical Interface
Line 31: Line 33:
 
'''Schrödinger''' is a collection of software chemical or biochemical use. It offers various tools, like Maestro, that acts like an interface to all other schrödinger software and it is supposed to be used for material science, to investigate the structure, the reactivity and properties of chemical systems. Maestro is part of the Materials science suite.
 
'''Schrödinger''' is a collection of software chemical or biochemical use. It offers various tools, like Maestro, that acts like an interface to all other schrödinger software and it is supposed to be used for material science, to investigate the structure, the reactivity and properties of chemical systems. Maestro is part of the Materials science suite.
   
  +
<!--
== Versions and Availability ==
 
  +
= Versions and Availability =
Schrödinger, especially Maestro, is available after registering for academical use for no charge. Downloadable here: [https://www.schroedinger.com/downloadcenter/ Download Center]<br>
 
  +
A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the
Your request will be verified and after that you can download Maestro for academical use. That will take about 48 hours.
 
   
  +
<big>[https://cis-hpc.uni-konstanz.de Cluster Information System CIS]</big>
== Prerequirements ==
 
  +
{{#widget:Iframe
  +
|url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/schrodinger
  +
|width=95%
  +
|border=0
  +
}}
   
  +
On the command line interface of any bwHPC cluster you'll get a list of available versions by using
=== Requesting the License Key ===
 
  +
the command
After installing Maestro you need a license key which you can request from the „Competence Center for Bioinformatics“. Please contact
 
  +
module avail chem/schrodinger
   
  +
The module is called ''''schrodinger'''' and '''not''' 'schoedinger' or 'schrödinger'!
==== Set environment variable for the license server ====
 
  +
<br>
When you got the licence server information, set it as an environment variable, editing $LICENSE_SERVER$ in the following command.
 
  +
-->
<pre>export LM_LICENSE_FILE=$LICENSE_SERVER$</pre>
 
  +
= Availability =
  +
Schrödinger is available on the HPC cluster Justus2 to users of the system for no charge.
   
  +
= Remote Visualization =
On a Mac system you should additionally execute following tasks
 
<pre>sudo vi /etc/launchd.conf</pre>
 
   
  +
You can connect to the visualization hosts
Insert: <pre>setenv LM_LICENSE_FILE $LICENSE_SERVER$</pre> and save the file.
 
  +
<pre>
  +
justus2-vis01.rz.uni-ulm.de
  +
justus2-vis02.rz.uni-ulm.de
  +
</pre>
  +
of the system to access the graphical interface "maestro" using a vnc viewer.
   
  +
Please follow the documentation on our page on [[VNC]]
Execute following command and start Maestro from Sportlight:
 
<pre>launchctl setenv LM_LICENSE_FILE $LICENSE_FILE$</pre>
 
   
  +
== Running ==
=== bwGRiD/bwUni/JUSTUS specific installation ===
 
  +
If you are on one of the vis servers inside VNC:
 
Follow the instruction for your operating system.
 
 
==== Linux/Mac ====
 
 
Download [https://raw.githubusercontent.com/marekdynowski/bwSchrodingerHosts/master/post-install.sh this file] and open a terminal in the download folder. Make the bash-script executable
 
<pre>chmod u+x post-install.sh</pre>
 
and execute it.
 
<pre>./post-install.sh</pre>
 
You will be asked for the License Server, your usernames on the cluster and the schrodinger path/version.
 
 
==== Windows ====
 
 
$SCHRODINGER ist the path to your schrodinger installation.
 
Download [https://codeload.github.com/marekdynowski/MOAB-Schroedinger-Submitter/zip/master this zipfile], extract it and copy the MOAB folder to $SCHRODINGER/queues/.
 
 
Download the [https://raw.githubusercontent.com/marekdynowski/bwSchrodingerHosts/master/schrodinger.hosts sample schrodinger.hosts]
 
and change the entries
 
* %LICENSE_SERVER% the address of the license server
 
* %USER_BWGRID% your username on the bwhpc cluster
 
* %USER_BWUNI% your username on the bwUni cluster
 
* %USER_BWJUSTUS% your username on the Justus cluster
 
You can delete sections of the schrodinger.hosts if you don't have an account on these clusters.
 
 
Please execute these commands in your windows shell.
 
<pre>
 
cd $SCHRODINGER/utilities
 
feature_flags.exe -d JOBCON_JSERVER_GO
 
jserver.exe -cleanall
 
jserver.exe -shutdown
 
</pre>
 
   
  +
<code>vglrun maestro -NOSGL</code>
== Usage ==
 
   
  +
on normal login hosts inside VNC without hardware accelerations
=== Copy your public key ===
 
Maestro needs a passwordless login for submitting jobs on the cluster.
 
Login to the cluster and copy your public key of your host system from <tt>.ssh/id_rsa.pub</tt> into <tt>.ssh/authorized_keys</tt> file on the cluster.
 
   
  +
<code>maestro -SGL</code>
=== Using Maestro with the offered example ===
 
First start Maestro and choose the following menu items:<br>
 
[[File:Schrodinger-Usage01.jpg|200px]]
 
   
  +
To start maestro in the mode for the other suites:
   
  +
* <code>vglrun maestro -profile BioLuminate &</code>
Then load the molecularDynamicsExample.cms from your filesystem:<br>
 
[[File:Schrodinger-Usage02.jpg|200px]]
 
   
  +
* <code>vglrun maestro -profile Elements & </code>
   
  +
* <code>vglrun maestro -profile MaterialsScience &</code>
Choose your desired host and click "Run".<br>
 
[[File:Schrodinger-Usage03.jpg|200px]]
 
   
=== Monitoring you job ===
 
Maestro offers an job monitoring interface, which you can start in the left corner of the molecule window.
 
[[File:Schrodinger-Monitor01.jpg]]
 
Furthermore you are able to manipulate you job on the cluster.
 
   
  +
== Submitting Jobs ==
[[Category:Chemistry software]][[Category:bwUniCluster]][[Category:bwForCluster_Chemistry]]
 
  +
You can submit jobs from within the Schrödinger GUI Maestro.
  +
Make sure to only run calculations on localhost directly for short minimalizations and submit to the compute nodes for any longer runs.

Latest revision as of 11:44, 6 December 2022

The main documentation is available via module help chem/schrodinger on the cluster. Most software modules for applications provide working example batch scripts.


Schrödinger
module load chem/schrodinger
Availability BwForCluster_Chemistry
License commercial
Citing 5. See Schrodinger manual
Links Homepage | Documentation
Graphical Interface Yes, Maestro, Desmond

1 Description

Schrödinger is a collection of software chemical or biochemical use. It offers various tools, like Maestro, that acts like an interface to all other schrödinger software and it is supposed to be used for material science, to investigate the structure, the reactivity and properties of chemical systems. Maestro is part of the Materials science suite.

2 Availability

Schrödinger is available on the HPC cluster Justus2 to users of the system for no charge.

3 Remote Visualization

You can connect to the visualization hosts

justus2-vis01.rz.uni-ulm.de
justus2-vis02.rz.uni-ulm.de

of the system to access the graphical interface "maestro" using a vnc viewer.

Please follow the documentation on our page on VNC

3.1 Running

If you are on one of the vis servers inside VNC:

vglrun maestro -NOSGL

on normal login hosts inside VNC without hardware accelerations

maestro -SGL

To start maestro in the mode for the other suites:

  • vglrun maestro -profile BioLuminate &
  • vglrun maestro -profile Elements &
  • vglrun maestro -profile MaterialsScience &


3.2 Submitting Jobs

You can submit jobs from within the Schrödinger GUI Maestro. Make sure to only run calculations on localhost directly for short minimalizations and submit to the compute nodes for any longer runs.