ADF license expired 01.01.2022 on Baobab

HPC Technical
1

If you are asking for help, try to provide information that can help us solve your issue, such as :

what did you try: run ADF NMR calculation on Baobab

what didn’t work: does not find ADF license on Baobab, .err and .log files mention it expired 1/1/2022.

what was the expected result: debug input file

what was the error message:

Your license does not include module ADF version2019.104 on this machine.

Module ADF
Version 2019.104
Machine: Linuxnode001.baobab00:1E:67:4F:99:B0

path to the relevant files (logs, sbatch script, etc):
/home/users/v/vigergra/scratch/ADF

sbatch script: runADF_2.sh

2

Hi Jasmine,

You are using an old version, try to use AMS/2021.106-intelmpi, let me know if you still have the issue with this version.

(baobab)-[alberta@node025 ~]$ module spider ams

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  AMS:
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
    Description:
      AMS driver is a powerful central tool for complex potential energy tasks, such as molecular dynamics, Monte Carlo, PES scans, and finding transition states.

     Versions:
        AMS/2020.101-intelmpi
        AMS/2020.103-intelmpi
        AMS/2021.106-intelmpi

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  For detailed information about a specific "AMS" package (including how to load the modules) use the module's full name.
  Note that names that have a trailing (E) are extensions provided by other modules.
  For example:

     $ module spider AMS/2021.106-intelmpi
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

 

(baobab)-[alberta@node025 ~]$ module show AMS/2021.106-intelmpi
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
   /opt/ebmodules/all/Core/AMS/2021.106-intelmpi.lua:
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
help([[
Description
===========
AMS driver is a powerful central tool for complex potential energy tasks, such as molecular dynamics, Monte Carlo, PES scans, and finding transition states.


More information
================
 - Homepage: https://www.scm.com/product/ams/
]])
whatis("Description: AMS driver is a powerful central tool for complex potential energy tasks, such as molecular dynamics, Monte Carlo, PES scans, and finding transition states.")
whatis("Homepage: https://www.scm.com/product/ams/")
whatis("URL: https://www.scm.com/product/ams/")
conflict("AMS")
prepend_path("CMAKE_PREFIX_PATH","/opt/ebsofts/AMS/2021.106-intelmpi")
prepend_path("PATH","/opt/ebsofts/AMS/2021.106-intelmpi/bin")
setenv("EBROOTAMS","/opt/ebsofts/AMS/2021.106-intelmpi")
setenv("EBVERSIONAMS","2021.106")
setenv("EBDEVELAMS","/opt/ebsofts/AMS/2021.106-intelmpi/easybuild/Core-AMS-2021.106-intelmpi-easybuild-devel")
setenv("AMSHOME","/opt/ebsofts/AMS/2021.106-intelmpi")
setenv("AMSBIN","/opt/ebsofts/AMS/2021.106-intelmpi/bin")
setenv("AMSRESOURCES","/opt/ebsofts/AMS/2021.106-intelmpi/atomicdata")
setenv("ADFHOME","/opt/ebsofts/AMS/2021.106-intelmpi")
setenv("ADFBIN","/opt/ebsofts/AMS/2021.106-intelmpi/bin")
setenv("ADFRESOURCES","/opt/ebsofts/AMS/2021.106-intelmpi/atomicdata")
setenv("I_MPI_DAPL_UD_PROVIDER","ofa-v2-mlx4_0-1u")
setenv("I_MPI_FABRICS","shm:ofa")
setenv("I_MPI_DAPL_UD","enable")
setenv("SCMLICENSE","/opt/ebsofts/licenses/ADF/license_ams2021.ends_2022-02-10.txt")
setenv("SCM_TMPDIR","/scratch")

Regards,

3

Sorry for coming back to this just now. Is the module AMS the same as ADF?
https://doc.eresearch.unige.ch/hpc/applications_and_libraries?s[]=slurm&s[]=gaussian#adf

many thanks for your reply.

4

ADF is integrated into AMS.

5

Alright I went ahead and used the module AMS/2021.106-intelmpi

However, I again get an error indicating that the ADF module has expired 02.10.2022.

Many thanks for helping me get this ADF calculations running on HPC.

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