Error with the num of thread in ADPACK code |
- Date: 2026/01/27 12:24
- Name: Kieran
<masrfa@googlemail.com>
- Dear All,
I am trying to use ADPACK to generate a new basis for the Si element. Here is my input file, Si.adpack.
Number.of.Threads 8
System.Name Si
Species.Number 1
max.grid.number 6000
radial.cutoff 11.0
Pseudo.Type PAO
Pseudo.Potential NormConserving
Pseudo.Method Troullier-Martins
local.part.vps s
<Atomic.Orbital
3s 2.0
3p 2.0
3d 0.0
4f 0.0
Atomic.Orbital>
<PAO.Basis
s 4
p 4
d 3
f 2
PAO.Basis>
Energy.Shift 0.005
This my shell script for submitting the job.
#!/bin/bash
#SBATCH -p amd_256
#SBATCH -N 1
#SBATCH -n 1
#SBATCH --cpus-per-task=8
#SBATCH --job-name=adpack_si
source /public1/soft/modules/module.sh
module load miniforge/24.11 mpi/openmpi/3.1.4-gcc
export PATH=/public3/home/a2s004873/soft/adpack2.2/source:$PATH
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
cd /public3/home/a2s004873/openmx/
mpirun -np 1 -x OMP_NUM_THREADS adpack Si_pseudopotential
This is the error information.
cannot find the number of threads
Would anyone please tell me how to solve this problem?
Thank you in advance.
Kind regards,
Kieran
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