GAMESS is a computational chemistry application used to study the electronic structure, properties, and behavior of molecules. It is commonly used for molecular simulations and other computational chemistry workloads.

This example demonstrates how to submit a GAMESS job in IEC and verify the generated output logs.

Procedure

Preparing Input Data

1. Go to EonKube > HPC > File Explorer.
2. Create a workspace folder in the user's home directory, for example, gms_workspace.
3. Upload the molecular input file, such as cc-h2co.inp., to the workspace folder.
   :::spoiler cc-h2co.inp
   

   !   CC-SD(T) computation on H2CO...formaldehyde
   !   there are 4 atoms and 8 occupied MOs (4 are core)
   !   the cc-pVTZ basis has 208 AOs and 196 MOs.
   !
   !   GAMESS' FORTRAN: FINAL= -113.9108006987, 12 iters, CCSD(T)= -114.3336903108
   !   GAMESS+LIBCCHEM: FINAL= -113.9108006987, 12 iters, CCSD(T)= -114.3336903151
   !
   !   this run took 51 wall seconds on one node w/6 cores and w/1 GPU
   !
   !   GAMESS' FORTRAN full results
   !     REFERENCE ENERGY:     -113.9108006987, 12 iters
   !       MBPT(2) ENERGY:     -114.3069217412
   !      CC-SD    ENERGY:     -114.3169914353, 17 iters
   !      CC-SD[T] ENERGY:     -114.3347603627
   !      CC-SD(T) ENERGY:     -114.3336903108
   !   GAMESS+LIBCCHEM full results
   !          E(RHF)     =     -113.9108006987, 12 iters
   !          E(MP2)     =     -114.3069217412
   !         E(CC-SD)    =     -114.3169914376, 13 iters
   !         E(CC-SD[T]) =     -114.3347603681
   !         E(CC-SD(T)) =     -114.3336903151
   !
    $contrl scftyp=rhf cctyp=ccsd(t) runtyp=energy ispher=1 $end
    $system mwords=8 memddi=8 $end
    $basis  gbasis=cct $end
    $scf    dirscf=.true. $end
    $data
   COH2 cc-pVTZ, R(CO) = equilibrium value
   Cnv  2    
    
   Oxygen         8.       0.00000000    0.00000000     0.0000000
   Carbon         6.       0.00000000    0.00000000    -1.208
   Hydrogen       1.       0.00000000    0.94848024537 -1.79608266777
    $end
       

4. Create additional folders such as scratch and restart if required.

   /gms workspace
                 ├── scratch/
                 ├── restart/
      └── cc-h2co.inp
       

5. Create a result folder, such as gms_results, to store output logs.

Submitting the Job

1. Go to EonKube > Apps > Marketplace.
2. Open the GAMESS application page.
3. Click Submit.
4. Configure the required settings.
   • Basic Settings
     • Project: Select a Project from the drop-down menu.
     • Job Name: For example, gamess-job
     • App Version: Select the version, such as 17.09-r2-libbcchem
   • Resource Configuration:
     Configure resources according to workload requirements.
     Example configuration:
     • CPU: 2 Cores
     • Memory: 8 GiBs.
     • GPU: 1 GPU
     • Node: Select the required number of GPU-capable nodes, for example, 1 node
   • Command Settings:
     Enter the commands required for preprocessing and execution.
     Example:
     

     singularity run -B gms_workspace:/workspace -B gms_results:/results $APP_BINARY -c "cd /workspace/ && rungms cc-h2co.inp"

5. Click on Create to submit the job.

Monitoring the Job

1. Go to EonKube > HPC > Volcano Jobs.
2. Locate the GAMESS job.
3. Verify that the job status changes to Completed.
4. Click ⋮ > View Logs to review execution details.

   Typical log output may include messages similar to the following:

   $ [Running input $JOB on $NCPUS node(s) with $NGPUS gpu(s)]
   $ [Run completed]
       

Review Results

1. Go to EonKube > HPC > File Explorer.
2. Go to the workspace or result folder.
3. Verify that the expected output log file, such as cc-h2co.log, has been generate
4. Review the output files and logs as needed.