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<b>Hello,</b></div>
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<b><br>
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<b>I am using the cuda version of Quantum Espresso. The input and the job submission script I am using are written bellow.<br>
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<b><br>
</b></div>
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<b>INPUT:</b></div>
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<br>
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&control</div>
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calculation = 'vc-relax'</div>
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prefix = 'silicon'</div>
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outdir = './tmp/'</div>
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pseudo_dir = './'</div>
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etot_conv_thr = 1e-5</div>
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forc_conv_thr = 1e-4</div>
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/</div>
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&system</div>
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ibrav=2, celldm(1) =14,</div>
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nat=2, ntyp=1,</div>
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ecutwfc=30</div>
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/</div>
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<br>
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&electrons</div>
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conv_thr=1e-8</div>
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/</div>
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&ions</div>
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/</div>
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&cell</div>
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cell_dofree='ibrav'</div>
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/</div>
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<br>
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ATOMIC_SPECIES</div>
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Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF</div>
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<br>
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ATOMIC_POSITIONS (alat)</div>
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Si 0.00 0.00 0.00 0 0 0</div>
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Si 0.25 0.25 0.25 0 0 0</div>
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<br>
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K_POINTS (automatic)</div>
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6 6 6 1 1 1</div>
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~ </div>
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~</div>
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<b>SCRIPT:</b></div>
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<br>
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#!/bin/bash</div>
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#SBATCH --job-name="test2"</div>
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#SBATCH --output="test2.out"</div>
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#SBATCH --partition=gpuA40x4</div>
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#SBATCH --mem=16G</div>
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#SBATCH --nodes=1</div>
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#SBATCH --ntasks-per-node=1 </div>
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#SBATCH --cpus-per-task=16 # spread out to use 1 core per numa, set to 64 if tasks is 1</div>
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#SBATCH --constraint="scratch"</div>
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#SBATCH --gpus-per-node=4</div>
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#SBATCH --gpu-bind=closest # select a cpu close to gpu on pci bus topology</div>
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#SBATCH --account=bcox-delta-gpu # <- match to a "Project" returned by the "accounts" command</div>
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#SBATCH -t 08:00:00</div>
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#SBATCH -e slurm-%j.err</div>
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#SBATCH -o slurm-%j.out</div>
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module reset</div>
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module load nvhpc/22.11</div>
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module load openmpi/4.1.5+cuda</div>
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module load quantum-espresso/7.3.1+cuda</div>
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export OMP_NUM_THREADS=16 # if code is not multithreaded, otherwise set to 8 or 16</div>
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srun pw.x -N 1 -n 1 test2.in > test2.out </div>
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<b>Moreover, the job is running well. But I am not getting any output data printed in the output file even after running the job for 30 hours. Along with that, I am getting the following error massage in the .err file.</b></div>
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libgomp: TODO</div>
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srun: error: gpub075: task 0: Exited with exit code 1 </div>
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<b>I am really not getting why this error is happening and the error is coming. If you could help me with solving this problem, it would be really beneficial for me. Thank you.</b></div>
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<b>Sincerely,</b></div>
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<b>Shilpa Hazra</b></div>
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