4. Contact Us
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
Step 1: Please register to UTM HPC Account
Step 2: HPC admin (email@example.com) will sent HPC account to your email.
Submit a Lammps job
In the example below the input files in.chain 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 eight processor cores.
#PBS -N Lammps
#PBS -e defaults_error
#PBS -l nodes=1:ppn=8
#PBS -m abe
#PBS -M firstname.lastname@example.org
module load lammps/28Jun14
mpirun -np 8 lmp_mpi < in.chain > run.1.out
Transfering Files & Submitting Job
Then, upload the submission script 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 Lammps 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|