[DFTB-Plus-User] Segmentation Fault

[Li Chen]

Dear DFTB+ users,

I’m optimizing the geometry of an adsorption system with 293 atoms using openMP version (conda complied) of 22.2 release on HPC. The problem of ‘segmentation fault’ occurs and output file is empty, when I set the ‘export OMP_NUM_THREADS=n’ more than 1 (n= 2, 4, 6, 8…..). If this number is one, then the program works well. However, all things work very well for the substrate (200 atoms) and adsorbate (93 atoms) with OMP_NUM_THREADS = 4, 8, 16, …

This is the exact error information:
/var/spool/slurmd/job37646481/slum_script: line 24 : 4163 Segmentation fault dftb+ dftb_in.hsd > output


Here is my input file and batch file:


Input:
Geometry = vaspFormat{
<<< "2_18_graphene10x10.vasp"
}

Driver = GeometryOptimization {
        LatticeOpt = No
        Convergence = {}
        MovedAtoms = "201:-1"
}

Hamiltonian = xTB {
        Method = "GFN2-xTB"
        kPointsAndWeights = SupercellFolding {
        1 0 0
        0 1 0
        0 0 1
        0 0 0
}
        Filling = Fermi {  Temperature [Kelvin] = 100
}

}


Parallel {UseOmpThreads = Yes
           }

ParserOptions {  ParserVersion = 12 }

Options {
        TimingVerbosity = 2
}

Batch file:
……
#SBATCH --nodes=1
#SBATCH --ntasks=24
#SBATCH --mem-per-cpu=2000
module load Anaconda3
source $EBROOTANACONDA3/etc/profile.d/conda.sh
conda activate /scratch/ws/0/lich841a-conda_env/open_mp_dftbplus
ulimit -s unlimited
export OMP_NUM_THREADS=1
dftb+ dftb_in.hsd > output


Any suggestion would be much appreciated. Thank you in advance!

Best regards,
Li


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20230613/e2c4544b/attachment.htm>