Install Request: Amsterdam Modeling Suite: Install on Young for UCL Research Group [IN05990884]

[balston]

A research group from the Dept of Chemical Engineering want the Amsterdam Modeling Suite installed on Young. This is commercial software and will need to be set up as a reserved application. It also requires a central license directory created within the cluster.

https://www.scm.com/amsterdam-modeling-suite/

[balston]

Installation on Young using the ccspapp account and group owned by the legams group.

cd /shared/ucl/apps
mkdir -p AMS
chgrp legams AMS
chmod o-rwx AMS
cd AMS
tar -xvf ~/Software/AMS/ams2023.101.pc64_linux.intelmpi.bin.tgz

[balston]

Checked that access from a normal user account (mine) is denied:

ls -l /shared/ucl/apps/AMS

gives:

ls: cannot open directory /shared/ucl/apps/AMS: Permission denied

success! Next step is to produce a module file.

[balston]

I've created and uploaded the module file ready for the next step which is to set up the license. Module file when AMS is licensed is:

module load ams/2023.101

[balston]

Work on this is blocked until Young's filestore is fixed and the cluster returned to service.

[balston]

To generate the info needed to be sent to SCM, need to do the following on a few nodes and the login nodes:

module load ams/2023.101
dirac check

and save the output.

[balston]

I've sent the request for a license file for AMS on Young to SCM. Details of. what was sent and to whom have been added as a note to the RemedyForce ticket.

[balston]

We now have a temporary license file for Young which will last until 2nd September as the person at SCM that Chem Eng were liaising with is on leave at the moment.

[balston]

The license file is now in:

/shared/ucl/apps/AMS/ams2023.101/license.txt

on Young. I'm now running the dirac check command on a number of nodes to see if it is picked up.

[balston]

Here's the output from running:

dirac check

on login01:

 License file: /shared/ucl/apps/AMS/ams2023.101/license.txt
 Account:
 XXXXX / Chemical Engineering / University College London / Uni
 ted Kingdom 2023-08-02 23:30:07
 License termination date (mm/dd/yyyy):  9/ 2/2023

 Modules activated on this node:

             ADF version 2023.990
            BAND version 2023.990
    QuantumESPRE version 2023.990
            DFTB version 2023.990
        AMSMOPAC version 2023.990
          DCDFTB version 2024.080
          QNDFTB version 2023.990
          REAXFF version 2023.990
           MLPOT version 2023.990
      FORCEFIELD version 2023.990
             ASE version 2023.990
           ppASE version 1024.000
          PARAMS version 2023.990
          MKMCXX version 2023.990
       OLEDTOOLS version 2023.990
          ACERXN version 2023.990
     CHEMTRAYZER version 2023.990
          ADFGUI version 2023.990
         BANDGUI version 2023.990
         DFTBGUI version 2023.990
       REAXFFGUI version 2023.990
        MOPACGUI version 2023.990
           QEGUI version 2023.990
             CRS version 2023.990
             GUI version 2023.990
          ZACROS version 2023.990
             AMS version 2023.990
           Utils version 2023.990

 Number of procs you are allowed to use for:

 ADF       :    1024 procs
 BAND      :    1024 procs
 DFTB      :    1024 procs
 MOPAC     :    1024 procs
 ReaxFF    :    1024 procs
 MLPOT     :    1024 procs
 FORCEFIELD:    1024 procs
 AMS       :    1024 procs

 =====================================================
 SCM User ID: XXXXXX
 release: 2023.101
 :ib.young.ucl.ac.uk:
 :Linuxlogin0108:F1:EA:7E:0D:6C:
 :ncores      40:
 :CPU Model Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz:
 :DMY  3- 8-2023:
 :SRCID  7838396:
 =====================================================

[balston]

I've checked a random sample of compute nodes and they all report similar to the above. I think the license is working but is currently restricted to Type C nodes only and will expire of 1st September.

[balston]

Requesters have been informed.

[balston]

User has confirmed that AMS is working on Young.

[balston]

AMS is working but their current project is complete. Waiting to see if they can get more funding.