queue.sh

#!/bin/bash
#PBS -N BEM4I_MTF
#PBS -l select=4:ncpus=24:mpiprocs=24:ompthreads=1
#PBS -l walltime=04:00:00
#PBS -q qprod
#PBS -A OPEN-15-19

cd $PBS_O_WORKDIR/
export OMP_NUM_THREADS=1
# ./build_scripts/compile_salomon.sh
source ./build_scripts/load_salomon_modules.inc
cd ./build/examples

# ml Valgrind

home_dir=/home/kra568/lib4neuro_martin/lib4neuro/

batch_size=0
tolerance=1e-3
nlayers=2
niteration=200
layers_cardinality="1 1"

cross_validation_k=2
cross_validation_ntests=0




nsym_g2=5
g2_cutoffs="13.23 13.23 13.23 13.23 13.23"
g2_extensions="0.2 0.2 0.2 0.2 0.2"
g2_shifts="0 3 6 9 12"

nsym_g5=3
g5_cutoffs="13.23 13.23 13.23"
g5_extensions="0.05 0.05 0.05"
g5_shifts="1 1 1"
g5_angles="0.15 0.45 0.85"


# niteration=1000
# layers_cardinality="2 1"
# src_net_file="${home_dir}nets/he3+.l4n"
# target_net_file="${home_dir}nets/he3+.l4n"
# source_data_file="${home_dir}data/he3+.xyz"
# cross_validation_fn="he3+_cross_validation.txt"
# out_file="he3+.txt"

niteration=500
layers_cardinality="100 1"
src_net_file="${home_dir}nets/he4+_100.l4n"
target_net_file="${home_dir}nets/he4+_100.l4n"
source_data_file="${home_dir}data/he4+.xyz"
cross_validation_fn="he4+_cross_validation_100.txt"
out_file="he4+_100.txt"

# niteration=4000
# layers_cardinality="50 1"
# src_net_file="${home_dir}nets/he10+_50.l4n"
# target_net_file="${home_dir}nets/he10+_50.l4n"
# source_data_file="${home_dir}data/he10+.xyz"
# cross_validation_fn="he10+_cross_validation_50.txt"
# out_file="he10+_50.txt"

echo $niteration $batch_size $tolerance $source_data_file $target_net_file $nlayers $layers_cardinality $nsym_g2 $g2_cutoffs $g2_extensions $g2_shifts $nsym_g5 $g5_cutoffs $g5_extensions $g5_shifts $g5_angles $src_net_file $cross_validation_k $cross_validation_ntests $cross_validation_fn > $out_file
mpirun -np 96 ./acsf $niteration $batch_size $tolerance $source_data_file $target_net_file $nlayers $layers_cardinality $nsym_g2 $g2_cutoffs $g2_extensions $g2_shifts $nsym_g5 $g5_cutoffs $g5_extensions $g5_shifts $g5_angles $src_net_file $cross_validation_k $cross_validation_ntests $cross_validation_fn >> $out_file


cd ../.. 





exit