PELE Platfom

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Pele Platform docs

Templates for launching

PelePlatform - v1.6.1, latest release

#SBATCH -J peleplat_tests
#SBATCH --output=report_%j.out
#SBATCH --error=report_%j.err
#SBATCH --ntasks=2
#SBATCH --mem-per-cpu=1000

module purge
source /shared/work/NBD_Utilities/miniconda3/etc/profile.d/conda.sh
conda activate /shared/work/NBD_Utilities/PELE/PELE_Softwares/PelePlatform/envs/peleplatform-1.6.1

module load intel

export SCHRODINGER="/sNow/easybuild/centos/7.4.1708/Skylake/software/schrodinger2017-4/"
export SCHRODINGER_PYTHONPATH="/sNow/easybuild/centos/7.4.1708/Skylake/software/schrodinger2017-4/internal/lib/python2.7/site-packages"
export PELE="/shared/work/NBD_Utilities/PELE/PELE_Softwares/bin/PELE1.6/"

export LC_ALL=C; unset LANGUAGE
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
export LD_LIBRARY_PATH=/shared/work/NBD_Utilities/PELE/PELE_Softwares/local_deps/pele_deps/boost_1_52/lib:$LD_LIBRARY_PATH
export SRUN=1  # this is to avoid having to set usesrun: true in input.yaml

python -c "import pele_platform; print('Using PELEPlatform, version', pele_platform.__version__)"
python -m pele_platform.main input_fast.yaml

PelePlatform - v1.6

#SBATCH -J peleplat_tests
#SBATCH --output=report_%j.out
#SBATCH --error=report_%j.err
#SBATCH --ntasks=2
#SBATCH --mem-per-cpu=1000

module purge
source /shared/work/NBD_Utilities/miniconda3/etc/profile.d/conda.sh
conda activate /shared/work/NBD_Utilities/PELE/PELE_Softwares/PelePlatform/envs/peleplatform-1.6.0

module load intel

export SCHRODINGER="/sNow/easybuild/centos/7.4.1708/Skylake/software/schrodinger2017-4/"
export SCHRODINGER_PYTHONPATH="/sNow/easybuild/centos/7.4.1708/Skylake/software/schrodinger2017-4/internal/lib/python2.7/site-packages"
export PELE="/shared/work/NBD_Utilities/PELE/PELE_Softwares/bin/PELE1.6/"

export LC_ALL=C; unset LANGUAGE
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
export LD_LIBRARY_PATH=/shared/work/NBD_Utilities/PELE/PELE_Softwares/local_deps/pele_deps/boost_1_52/lib:$LD_LIBRARY_PATH
export SRUN=1  # this is to avoid having to set usesrun: true in input.yaml

python -c "import pele_platform; print('Using PELEPlatform, version', pele_platform.__version__)"
python -m pele_platform.main input_fast.yaml

PelePlatform - v1.5.1

#!/bin/bash
#SBATCH -J PELE_MPI_test
#SBATCH --output=report_%j.out
#SBATCH --error=report_%j.err
#SBATCH --ntasks=5
#SBATCH --mem-per-cpu=1000

# DO NOT CHANGE ###########################

module purge

export SCHRODINGER="/sNow/easybuild/centos/7.4.1708/Skylake/software/schrodinger2017-4/"
export SCHRODINGER_PYTHONPATH="/sNow/easybuild/centos/7.4.1708/Skylake/software/schrodinger2017-4/internal/lib/python2.7/site-packages"
export PELE="/shared/work/NBD_Utilities/PELE/PELE_Softwares/bin/PELE1.6/"
export LC_ALL=C; unset LANGUAGE

unset PYTHONPATH

module load impi/2018.1.163-iccifort-2018.1.163-GCC-6.4.0-2.28 wjelement/1.3-intel-2018a
module load Crypto++/6.1.0-intel-2018a OpenBLAS/0.2.20-GCC-6.4.0-2.28

export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so
export LD_LIBRARY_PATH=/shared/work/NBD_Utilities/PELE/PELE_Softwares/local_deps/pele_deps/boost_1_52/lib:$LD_LIBRARY_PATH
export PYTHONPATH="/shared/work/NBD_Utilities/PELE/PELE_Softwares/PelePlatform/depend:$PYTHONPATH"
export SRUN=1  # this is to avoid having to set usesrun: true in input.yaml

###################################################################

/shared/work/NBD_Utilities/PELE/PELE_Softwares/PelePlatform/depend/bin/python -m pele_platform.main input.yaml