4. Contact Us
ABINIT is a quantum chemistry software based on the DFT (Density Functional Theory) method.
Documentation is available on the ABINIT Website.
Version 7.10.5 of ABINIT
Step 1: Please register to UTM HPC Account
Step 2: HPC admin (email@example.com) will sent HPC account to your email.
Submit a Abinit job in Parallel
In the example below the input files tbasepar_1.files will be run after submit a job using PBS script, pbs-script. For example, create a submission script file called pbs-script that contains the lines below. This example requests one node and two processor cores.
#PBS -N abinit_test
#PBS -l nodes=1:ppn=2
module load abinit/7.10.5
mpirun abinit < $INP_FILE > filename.out
Pseudo-potentials and Abinit files
Complete sets of pseudopotentials for the whole periodic table are available on the ABINIT Website. Our pseudopotentials example below (line 6) copy from the ~abinit-7.10.5/tests/Psps_for_tests. In the examples of launching scripts, abinit files is necessary. It contains the list of input files, the prefixes for the output files, as well as the list of pseudopotentials for calculation.
Example abinit files, tbasepar.files
Transfering Files & Submitting Job
Then, upload the submission script, launching scripts above and your input file to the HPC using WinSCP tool. To submit a job, please using a Putty tool and run the command below. How to access the HPC server, please go to our New User Guide page.
Submit the Abinit submission job to the queue:
Users can submit the job using two options as below. The pbs-script name below is the name of your submission script.
|qsub -q bigmem pbs-script|
|qsub -q hpc pbs-script|
Any problem about HPC, please email to firstname.lastname@example.org or our facebook (Abinit)