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DelftBlue_user_guide.txt
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DelftBlue_user_guide.txt
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# login to DelftBlue, replace <netid> with your nedid
ssh -J <netid>@student-linux.tudelft.nl <netid>@login.delftblue.tudelft.nl
# to transfer file from your local machine to DelftBlue
user@laptop:~$ scp -p mylocalfile <netid>@login.delftblue.tudelft.nl:~/destination_folder_on_DelftBlue/
# to transfer a folder (recursively) from your local machine to DelftBlue
user@laptop:~$ scp -pr mylocalfolder <netid>@login.delftblue.tudelft.nl:~/destination_folder_on_DelftBlue/
# to transfer file from DelftBlue to your local machine
user@laptop:~$ scp -p <netid>@login.delftblue.tudelft.nl:~/origin_folder_on_DelftBlue/remotefile ./
# to transfer a folder (recursively) from DelftBlue to your local machine
user@laptop:~$ scp -pr <netid>@login.delftblue.tudelft.nl:~/origin_folder_on_DelftBlue/remotefolder ./
# need to first export paths for header files, so that you can download necessary libraries
export CPATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/openmpi-4.1.1-fezcq73heq4rzzsbcumuq5xx4v5asv45/include:$CPATH
export CPATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/mpfr-4.1.0-ok2rrvi5iz3oeokaopoa4ntoqj4aja2t/include:$CPATH
export LIBRARY_PATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/mpfr-4.1.0-ok2rrvi5iz3oeokaopoa4ntoqj4aja2t/lib:$LIBRARY_PATH
export LD_LIBRARY_PATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/mpfr-4.1.0-ok2rrvi5iz3oeokaopoa4ntoqj4aja2t/lib:$LD_LIBRARY_PATH
export CPATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/gmp-6.2.1-yzrwjlbp4peag6mbwuffwdhhxkly7ktd/include:$CPATH
export LIBRARY_PATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/gmp-6.2.1-yzrwjlbp4peag6mbwuffwdhhxkly7ktd/lib:$LIBRARY_PATH
export LD_LIBRARY_PATH=/apps/arch/2022r2/software/linux-rhel8-skylake_avx512/gcc-8.5.0/gmp-6.2.1-yzrwjlbp4peag6mbwuffwdhhxkly7ktd/lib:$LD_LIBRARY_PATH
# load modules
module load 2022r2
module load gcc
module load gmp/6.2.1
module load mpfr/4.1.0
module load openmpi
module load python
module load py-mpi4py
module load python py-pip
# install libraries
python -m pip install numpy pandas matplotlib
python -m pip install bigfloat
python -m pip install ase
python -m pip install asap3
# run the script file
sbatch script_test_multiple.sh