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ia3_exp_numwi_cpus_c518x.sh
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ia3_exp_numwi_cpus_c518x.sh
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#!/bin/bash
# NUMWI Experiments on c518x
# Use commit: eed190fd
# Make sure "results" folder exists
# SW
## 16wi
./autodock_cpu_16wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_16wi_sw_rand-0
./autodock_cpu_16wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_16wi_sw_rand-0
./autodock_cpu_16wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_16wi_sw_rand-0
## 32wi
./autodock_cpu_32wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_32wi_sw_rand-0
./autodock_cpu_32wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_32wi_sw_rand-0
./autodock_cpu_32wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_32wi_sw_rand-0
## 64wi
./autodock_cpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_64wi_sw_rand-0
./autodock_cpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_64wi_sw_rand-0
./autodock_cpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_64wi_sw_rand-0
## 128wi
./autodock_cpu_128wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_128wi_sw_rand-0
./autodock_cpu_128wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_128wi_sw_rand-0
./autodock_cpu_128wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_128wi_sw_rand-0
## 256wi
./autodock_cpu_256wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_256wi_sw_rand-0
./autodock_cpu_256wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_256wi_sw_rand-0
./autodock_cpu_256wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_256wi_sw_rand-0
# AD
## 16wi
./autodock_cpu_16wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_16wi_ad_rand-0
./autodock_cpu_16wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_16wi_ad_rand-0
./autodock_cpu_16wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_16wi_ad_rand-0
## 32wi
./autodock_cpu_32wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_32wi_ad_rand-0
./autodock_cpu_32wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_32wi_ad_rand-0
./autodock_cpu_32wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_32wi_ad_rand-0
## 64wi
./autodock_cpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_64wi_ad_rand-0
./autodock_cpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_64wi_ad_rand-0
./autodock_cpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_64wi_ad_rand-0
## 128wi
./autodock_cpu_128wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_128wi_ad_rand-0
./autodock_cpu_128wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_128wi_ad_rand-0
./autodock_cpu_128wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_128wi_ad_rand-0
## 256wi
./autodock_cpu_256wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1u4d/rand-0.pdbqt -xraylfile data/1u4d/flex-xray.pdbqt -ffile data/1u4d/protein.maps.fld -smooth 0.500 -resnam results/1u4d_c518x_autodock_cpu_256wi_ad_rand-0
./autodock_cpu_256wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3s8o/rand-0.pdbqt -xraylfile data/3s8o/flex-xray.pdbqt -ffile data/3s8o/protein.maps.fld -smooth 0.500 -resnam results/3s8o_c518x_autodock_cpu_256wi_ad_rand-0
./autodock_cpu_256wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3er5/rand-0.pdbqt -xraylfile data/3er5/flex-xray.pdbqt -ffile data/3er5/protein.maps.fld -smooth 0.500 -resnam results/3er5_c518x_autodock_cpu_256wi_ad_rand-0