Install Request: FHI-aims on Young for Imperial College Research Group [IN05345700]

[balston]

FHI-aims is licensed software that needs to be installed on Young as a reserved application only accessible to a maximum of 5 members of the above research group.

UCL has seen a copy of their license agreement.

Web site: https://fhi-aims.org/

[balston]

They need version: 210716_1

[balston]

See: https://ucldata.atlassian.net/browse/RCE-962

[balston]

I now have official access to the FHI-aims downloads and documentation.

[balston]

I’ve downloaded the installer archives for versions 210716_3 (the latest version) and 210716_1 plus the latest manual from the FHI-aims club website. They have been uploaded to Young in:

/shared/ucl/apps/FHI-aims/install-archives/

accessible to only the ccspap2 application build account.

[balston]

ccspap2 is now in the correct group to manage the installation.

[balston]

The FHI-aims installation guide suggest Intel compilers, Intel MPI and requires ScaLAPACK As Intel Cluster Studio includes these we may just be able to use the current cluster defaults which are:

compilers/intel/2018/update3
mpi/intel/2018/update3/intel

I will try building with these to start with.

[balston]

I'm trying a build using the above in my HOME first. I had to make two modes to the initial configuration file:

I replaced:

set(CMAKE_Fortran_COMPILER "mpif90" CACHE STRING "" FORCE)

by:

set(CMAKE_Fortran_COMPILER "/shared/ucl/apps/intel/2018.Update3/impi/2018.3.222/intel64/bin/mpif90" CACHE STRING "" FORCE)

to get CMAKE to find the mpif90 compiler. And replaced:

set(LIB_PATHS "/opt/intel/mkl/lib/intel64" CACHE STRING "" FORCE)

to:

set(LIB_PATHS "/shared/ucl/apps/intel/2018.Update3/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64" CACHE STRING "" FORCE)

which is the correct location for the default Intel module.

The build is currently proceeding.

[balston]

The test build has finished without any obvious errors.

[balston]

I've submitted a simple test job running my local test build using the testcases/H2O-relaxation example:

job-ID  prior   name       user         state submit/start at     queue                          slots ja-task-ID
-----------------------------------------------------------------------------------------------------------------
 674470 0.00000 FHI-aims_t ccaabaa      qw    06/20/2022 17:58:59                                   80

[balston]

I had to resubmit the test job because I made a mistake in the jobscript but when that was corrected the job runs correctly.

I now need to work out a build script to build and install FHI-aims in the _/shared/ucl/app_s area with the correct reserved application group ownership - lgfhaimw.

[balston]

I have the build script ready. I will run it tomorrow.

[balston]

Build script now pulled from repro onto Young.

[balston]

Running using the ccspap2 account:

cd /shared/ucl/apps/build_scripts
./FHIaims-210716_3-ICW_install 2>&1 | tee ~/Software/FHI-aims/FHIaims-210716_3-ICW_install.log-22062022-1

[balston]

OK I forgot to add the research group name in the installation path. So updating the build script and re-running.

[balston]

The build has finished and this time installed into the correct location:

/shared/ucl/apps/FHI-aims/ic-wg/210716_3/intel-2018/fhi-aims.210716_3

and only accessible to members of the lgfhaimw Unix group.

Now to sort out a module file.

[balston]

Module file uploaded to Young. I've submitted a test job from the ccspap2 account using the module. ccspap2 is in the reserved application group so should have access:

job-ID  prior   name       user         state submit/start at     queue                          slots ja-task-ID
-----------------------------------------------------------------------------------------------------------------
 675864 0.00000 FHI-aims_t ccspap2      qw    06/23/2022 10:35:42                                   80

[balston]

Test job works.

Informing user who was added to the reserved application group overnight.

[balston]

I'm assuming this is done unless we hear otherwise.