germann_e
a577c9260f
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QE-GH Merlin7 Scheduler / checkout (push) Successful in 5m8s
QE-CPU Merlin7 Scheduler / checkout (push) Successful in 4m36s
OPAL-X-GPU Merlin7 Scheduler / checkout (push) Successful in 10m56s
OPAL-X GH Merlin7 Scheduler / checkout (push) Successful in 7m44s
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CP2K Merlin7 Scheduler / checkout (push) Failing after 50s
28 lines
1.4 KiB
Bash
28 lines
1.4 KiB
Bash
#!/bin/bash
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#SBATCH --job-name="qe-scheduled-GH-GPU"
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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#SBATCH --partition=gh-hourly
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#SBATCH --nodes=1
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#SBATCH --ntasks-per-node=16
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#SBATCH --time=01:00:00
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#SBATCH --cluster=gmerlin7
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#SBATCH --gpus=1
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#SBATCH --wait
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export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
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export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
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PMODULES_VERSION='2.0.0.2'
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source /opt/psi/config/profile.bash
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module purge
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu dbcsr/2.8.0-h3bo-GH200-gpu-omp cosma/2.7.0-dc23-gpu cuda/12.6.0-wak5 dbcsr/2.8.0-h3bo-GH200-gpu-omp dftd4/3.7.0-aa6l-omp elpa/2025.01.002-nybd-GH200-gpu-omp fftw/3.3.10-alp3-omp hdf5/1.14.6-qjob libint/2.11.1-dpqq libxc/7.0.0-ojgl netlib-scalapack/2.2.2-cj5m openblas/0.3.30-rv46-omp plumed/2.9.2-nbay py-fypp/3.1-j4yw py-numpy/2.3.2-yoqr python/3.13.5-xbg5 sirius/develop-v5tb-GH200-gpu-omp spglib/2.5.0-da2i-omp spla/1.6.1-uepy-gpu cmake/3.31.8-2jne ninja/1.13.0-xn4a
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git clone https://github.com/cp2k/cp2k.git
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cd cp2k
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mkdir build && cd build
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CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=90 -DCP2K_USE_FFTW3=ON -DCP2K_USE_HDF5=ON ..
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ninja -j 16
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