feature_save.tmp

#!/bin/bash
#SBATCH --job-name=Features
#SBATCH --partition=q16
#SBATCH --mem=1G
#SBATCH --nodes=1
#SBATCH --time=10:00:00
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=1

#MAX_CHILD_MAX=25
#ulimit -u 2048
#export OMP_NUM_THREADS=16

echo "========= Job started  at $(date) =========="
start=`date +%s`
source ./bin/activate # Activate virtual environ
source ./single_feature_save.sh

# G1(eta, R_s, R_c)         *Note: naming of files follows this
# G2(eta, zeta, lamb, R_c)  *
# From amp article:
# eta = 0.05 2 4 8 20 40 80
# zeta, lambda = 1,+ 2,+ 3,+ 1,- 2,- 3,-
# From PRL article:
# R_c = 6Å (6)
# R_s = 1 ...?
#   I will guess
# With G1 there are 7 combi, and with G2 7*6 = 42
# That is 49

#                   EXP_NAME,   FEATURE, ETA, ZETA, LAMB, R_C, R_S
# calculate_feature G1_1.pickle G1       8    2     1     6    1  &

SAVE_DIR="features/"
DATA_DIR="carbondata/bachelor2018-master/CarbonData"

for R_c in 3.00; do
#for R_c in $(seq -f %g SSS 0.1 EEE); do
#for R_c in 4; do
  for eta in 0.005 0.05 2 4 8 20 40 80; do
    R_s=0
    G1_name="G1_"$eta"_"$R_s"_"$R_c".pickle"
    if [ ! -f $SAVE_DIR$G1_name ]; then
      calculate_feature $G1_name     G1 $eta 0 0 $R_c $R_s $SAVE_DIR $DATA_DIR &
    else
      echo $G1_name" already exists."
    fi
  done

  eta=0.005
  for zeta in 1 2 4; do
    for lambda in 1 -1; do
      G2_name="G2_"$eta"_"$zeta"_"$lambda"_"$R_c".pickle"
      if [ ! -f $SAVE_DIR$G2_name ]; then
        calculate_feature $G2_name G2 $eta $zeta $lambda $R_c $R_s $SAVE_DIR $DATA_DIR &
      else
        echo $G2_name" already exists."
      fi
    done
  done
  wait
done

echo "========= Job finished at $(date) =========="
end=`date +%s`
echo "Time: "$((end-start))"s"