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ia3_exp_perf_gpus_titanv.sh
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ia3_exp_perf_gpus_titanv.sh
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#!/bin/bash
# Performance Experiments on TitanV
# Use commit: eed190fd
# Make sure "results" folder exists
# SW
./autodock_gpu_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_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1xoz/rand-0.pdbqt -xraylfile data/1xoz/flex-xray.pdbqt -ffile data/1xoz/protein.maps.fld -smooth 0.500 -resnam results/1xoz_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1yv3/rand-0.pdbqt -xraylfile data/1yv3/flex-xray.pdbqt -ffile data/1yv3/protein.maps.fld -smooth 0.500 -resnam results/1yv3_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1owe/rand-0.pdbqt -xraylfile data/1owe/flex-xray.pdbqt -ffile data/1owe/protein.maps.fld -smooth 0.500 -resnam results/1owe_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1oyt/rand-0.pdbqt -xraylfile data/1oyt/flex-xray.pdbqt -ffile data/1oyt/protein.maps.fld -smooth 0.500 -resnam results/1oyt_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1ywr/rand-0.pdbqt -xraylfile data/1ywr/flex-xray.pdbqt -ffile data/1ywr/protein.maps.fld -smooth 0.500 -resnam results/1ywr_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1t46/rand-0.pdbqt -xraylfile data/1t46/flex-xray.pdbqt -ffile data/1t46/protein.maps.fld -smooth 0.500 -resnam results/1t46_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/2bm2/rand-0.pdbqt -xraylfile data/2bm2/flex-xray.pdbqt -ffile data/2bm2/protein.maps.fld -smooth 0.500 -resnam results/2bm2_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1mzc/rand-0.pdbqt -xraylfile data/1mzc/flex-xray.pdbqt -ffile data/1mzc/protein.maps.fld -smooth 0.500 -resnam results/1mzc_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1r55/rand-0.pdbqt -xraylfile data/1r55/flex-xray.pdbqt -ffile data/1r55/protein.maps.fld -smooth 0.500 -resnam results/1r55_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/5wlo/rand-0.pdbqt -xraylfile data/5wlo/flex-xray.pdbqt -ffile data/5wlo/protein.maps.fld -smooth 0.500 -resnam results/5wlo_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1kzk/rand-0.pdbqt -xraylfile data/1kzk/flex-xray.pdbqt -ffile data/1kzk/protein.maps.fld -smooth 0.500 -resnam results/1kzk_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_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_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/5kao/rand-0.pdbqt -xraylfile data/5kao/flex-xray.pdbqt -ffile data/5kao/protein.maps.fld -smooth 0.500 -resnam results/5kao_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1hfs/rand-0.pdbqt -xraylfile data/1hfs/flex-xray.pdbqt -ffile data/1hfs/protein.maps.fld -smooth 0.500 -resnam results/1hfs_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/1jyq/rand-0.pdbqt -xraylfile data/1jyq/flex-xray.pdbqt -ffile data/1jyq/protein.maps.fld -smooth 0.500 -resnam results/1jyq_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/2d1o/rand-0.pdbqt -xraylfile data/2d1o/flex-xray.pdbqt -ffile data/2d1o/protein.maps.fld -smooth 0.500 -resnam results/2d1o_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/3drf/rand-0.pdbqt -xraylfile data/3drf/flex-xray.pdbqt -ffile data/3drf/protein.maps.fld -smooth 0.500 -resnam results/3drf_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet sw -lfile data/4er4/rand-0.pdbqt -xraylfile data/4er4/flex-xray.pdbqt -ffile data/4er4/protein.maps.fld -smooth 0.500 -resnam results/4er4_titanv_autodock_gpu_64wi_sw_rand-0
./autodock_gpu_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_titanv_autodock_gpu_64wi_sw_rand-0
# AD
./autodock_gpu_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_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1xoz/rand-0.pdbqt -xraylfile data/1xoz/flex-xray.pdbqt -ffile data/1xoz/protein.maps.fld -smooth 0.500 -resnam results/1xoz_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1yv3/rand-0.pdbqt -xraylfile data/1yv3/flex-xray.pdbqt -ffile data/1yv3/protein.maps.fld -smooth 0.500 -resnam results/1yv3_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1owe/rand-0.pdbqt -xraylfile data/1owe/flex-xray.pdbqt -ffile data/1owe/protein.maps.fld -smooth 0.500 -resnam results/1owe_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1oyt/rand-0.pdbqt -xraylfile data/1oyt/flex-xray.pdbqt -ffile data/1oyt/protein.maps.fld -smooth 0.500 -resnam results/1oyt_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1ywr/rand-0.pdbqt -xraylfile data/1ywr/flex-xray.pdbqt -ffile data/1ywr/protein.maps.fld -smooth 0.500 -resnam results/1ywr_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1t46/rand-0.pdbqt -xraylfile data/1t46/flex-xray.pdbqt -ffile data/1t46/protein.maps.fld -smooth 0.500 -resnam results/1t46_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/2bm2/rand-0.pdbqt -xraylfile data/2bm2/flex-xray.pdbqt -ffile data/2bm2/protein.maps.fld -smooth 0.500 -resnam results/2bm2_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1mzc/rand-0.pdbqt -xraylfile data/1mzc/flex-xray.pdbqt -ffile data/1mzc/protein.maps.fld -smooth 0.500 -resnam results/1mzc_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1r55/rand-0.pdbqt -xraylfile data/1r55/flex-xray.pdbqt -ffile data/1r55/protein.maps.fld -smooth 0.500 -resnam results/1r55_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/5wlo/rand-0.pdbqt -xraylfile data/5wlo/flex-xray.pdbqt -ffile data/5wlo/protein.maps.fld -smooth 0.500 -resnam results/5wlo_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1kzk/rand-0.pdbqt -xraylfile data/1kzk/flex-xray.pdbqt -ffile data/1kzk/protein.maps.fld -smooth 0.500 -resnam results/1kzk_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_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_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/5kao/rand-0.pdbqt -xraylfile data/5kao/flex-xray.pdbqt -ffile data/5kao/protein.maps.fld -smooth 0.500 -resnam results/5kao_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1hfs/rand-0.pdbqt -xraylfile data/1hfs/flex-xray.pdbqt -ffile data/1hfs/protein.maps.fld -smooth 0.500 -resnam results/1hfs_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/1jyq/rand-0.pdbqt -xraylfile data/1jyq/flex-xray.pdbqt -ffile data/1jyq/protein.maps.fld -smooth 0.500 -resnam results/1jyq_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/2d1o/rand-0.pdbqt -xraylfile data/2d1o/flex-xray.pdbqt -ffile data/2d1o/protein.maps.fld -smooth 0.500 -resnam results/2d1o_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/3drf/rand-0.pdbqt -xraylfile data/3drf/flex-xray.pdbqt -ffile data/3drf/protein.maps.fld -smooth 0.500 -resnam results/3drf_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_64wi -nev 2048000 -ngen 99999 -lsit 300 -lsrat 100.000000 -nrun 100 -lsmet ad -lfile data/4er4/rand-0.pdbqt -xraylfile data/4er4/flex-xray.pdbqt -ffile data/4er4/protein.maps.fld -smooth 0.500 -resnam results/4er4_titanv_autodock_gpu_64wi_ad_rand-0
./autodock_gpu_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_titanv_autodock_gpu_64wi_ad_rand-0