run_test_HE4_new.sh

#!/bin/sh
export OMP_NUM_THREADS=1
# ./build_scripts/compile_salomon.sh
source ./build_scripts/load_salomon_modules.inc

home_dir="$( cd "$( dirname "${BASH_SOURCE[0]}" )" >/dev/null 2>&1 && pwd )"

cd ./build/Examples

ml Valgrind


batch_size=0
tolerance=1e-3
nlayers=2
niteration=1000
layers_cardinality="6 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=1
# layers_cardinality="2 1"
# src_net_file="${home_dir}nets/he4_test.l4n"
# target_net_file="${home_dir}nets/he4_test.l4n"
# source_data_file="${home_dir}data/HE4+T1.xyz"
# cross_validation_fn="he4_test_cross_validation.txt"
# out_file="he4_test.txt"

# niteration=1000
# layers_cardinality="2 1"
# src_net_file="${home_dir}/he4+_.l4n"
# target_net_file="${home_dir}/he4+_.l4n"
# source_data_file="${home_dir}/data/HE4+T1.xyz"
# cross_validation_fn="he4+_cross_validation.txt"
# out_file="he4+.txt"



niteration=100
layers_cardinality="100 1"
src_net_file="${home_dir}/nets/he3+.l4n"
target_net_file="${home_dir}/nets/he3+.l4n"
source_data_file="${home_dir}/data/HE4+T1.xyz" #he3+.xyz"
cross_validation_fn="he3+_cross_validation.txt"
out_file="he3+.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
# mpirun -np 1 -env LD_PRELOAD /apps/tools/valgrind/3.9.0/impi/lib/valgrind/libmpiwrap-amd64-linux.so valgrind --leak-check=full ./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.txt
valgrind mpirun -np 1 ./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


cd ../..