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ONETEP

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 text_calc.dat.

#!/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
#!/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

# Setup the job environment (this module needs to be loaded before any other modules)
module load epcc-job-env

# Load the ONETEP module
module load onetep

# Make sure that the stack settings are correct
ulimit -s unlimited
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.

Compiling ONETEP

The latest instructions for building ONETEP on ARCHER2 may be found in the GitHub repository of build instructions: