ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.
Using ONETEP on ARCHER2
ONETEP is only available to users who have a valid ONETEP licence.
If you have a ONETEP licence and wish to have access to ONETEP on ARCHER2, please make a request via the SAFE, see:
Please have your license details to hand.
Running parallel ONETEP jobs
The following script will run a ONETEP job using 2 nodes (256 cores). It
assumes that the input file is called
#!/bin/bash # Request 2 nodes with 128 MPI tasks per node for 20 minutes # Replace [budget code] below with your account code, # e.g. '--account=t01' #SBATCH --job-name=ONETEP #SBATCH --nodes=2 #SBATCH --tasks-per-node=128 #SBATCH --cpus-per-task=1 #SBATCH --time=00:20:00 # Replace [budget code] below with your project code (e.g. t01) #SBATCH --account=[budget code] #SBATCH --partition=standard #SBATCH --qos=standard # Load the ONETEP module module load onetep # Make sure that the stack settings are correct export OMP_STACKSIZE=64M export OMP_NUM_THREADS=1 # Launch the executable srun --distribution=block:block --hint=nomultithread onetep.archer2 test_calc > test_calc.out
Hints and Tips
See the information in the ONETEP documentation, in particular the information on stack sizes.
The latest instructions for building ONETEP on ARCHER2 may be found in the GitHub repository of build instructions: