2026-10-23 16:49:01,332 INFO - start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 16:49:02,070 INFO - step #1 R -1883048.47 -1367816.38 -1215232.09 700000.00 T= 15000.00 K 2026-10-23 16:49:02,287 INFO - step #2 T -2148387.41 -1301281.49 -1147105.91 300000.00 T= 14985.30 K 2026-10-23 16:49:02,949 INFO - step #3 R -2128914.66 -1300875.58 -1128039.07 300000.00 T= 14911.77 K 2026-10-23 16:49:03,552 INFO - step #4 T -1664616.91 -1305523.20 -1159093.71 800000.00 T= 14852.95 K 2026-10-23 16:49:03,761 INFO - step #5 T -1437329.22 -1415706.64 -1321622.58 1300000.00 T= 14838.25 K 2026-10-23 16:49:03,972 INFO - step #6 T -1470505.78 -1593006.10 -1477499.68 1600000.00 T= 14823.54 K 2026-10-23 16:49:04,184 INFO - step #7 T -1428045.37 -1639659.96 -1488385.41 1700000.00 T= 14808.84 K 2026-10-23 16:49:04,608 INFO - step #8 R -1471422.35 -1647573.39 -1523848.96 1700000.00 T= 14779.43 K 2026-10-23 16:49:04,821 INFO - 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step #41 R -2634586.35 -1468893.01 -1265693.35 100000.00 T= 13764.78 K 2026-10-23 16:51:41,167 INFO - step #42 R -2655471.73 -1461193.62 -1294278.11 100000.00 T= 13750.08 K 2026-10-23 16:51:41,374 INFO - step #43 T -2610067.44 -1493862.75 -1316204.70 200000.00 T= 13735.37 K 2026-10-23 16:51:41,703 INFO - step #44 R -2650261.79 -1517116.51 -1333145.28 200000.00 T= 13705.96 K 2026-10-23 16:51:42,515 INFO - step #45 R -2688693.70 -1542417.65 -1346276.05 200000.00 T= 13676.55 K 2026-10-23 16:51:43,690 INFO - step #46 R -2627041.95 -1500068.16 -1326973.79 200000.00 T= 13544.21 K 2026-10-23 16:51:43,907 INFO - step #47 T -2727709.56 -1500652.39 -1327057.17 100000.00 T= 13529.50 K 2026-10-23 16:51:45,417 INFO - step #48 T -2704393.87 -1494834.99 -1309558.87 100000.00 T= 13353.04 K 2026-10-23 16:51:45,862 INFO - step #49 R -2752374.72 -1516124.17 -1336250.55 100000.00 T= 13308.93 K 2026-10-23 16:51:46,772 INFO - step #50 R -2744592.38 -1516605.82 -1327986.56 100000.00 T= 13205.99 K 2026-10-23 16:51:48,156 INFO - step #51 R -2689536.17 -1484095.02 -1305441.15 100000.00 T= 13044.24 K 2026-10-23 16:51:48,845 INFO - step #52 R -2771505.70 -1532564.04 -1338941.66 100000.00 T= 12970.71 K 2026-10-23 16:51:50,020 INFO - step #53 R -2752854.06 -1518815.00 -1334039.05 100000.00 T= 12838.37 K 2026-10-23 16:51:50,817 INFO - step #54 R -2700825.80 -1490404.91 -1310420.90 100000.00 T= 12750.14 K 2026-10-23 16:51:51,029 INFO - step #55 T -2614362.51 -1438394.44 -1275968.06 100000.00 T= 12735.43 K 2026-10-23 16:51:51,479 INFO - step #56 R -2527040.44 -1397700.77 -1229339.66 100000.00 T= 12691.32 K 2026-10-23 16:51:52,319 INFO - step #57 R -2422049.45 -1378899.11 -1243150.35 200000.00 T= 12676.61 K 2026-10-23 16:51:52,554 INFO - step #58 R -2391078.25 -1370639.47 -1220438.78 200000.00 T= 12661.91 K 2026-10-23 16:51:52,778 INFO - step #59 T -2479295.07 -1406190.17 -1273104.90 200000.00 T= 12647.20 K 2026-10-23 16:51:53,484 INFO - step #60 R -2587340.47 -1422721.09 -1264619.38 100000.00 T= 12573.68 K 2026-10-23 16:51:54,064 INFO - step #61 R -2606913.65 -1426798.12 -1280115.54 100000.00 T= 12514.86 K 2026-10-23 16:51:55,134 INFO - step #62 R -2591262.08 -1426642.70 -1264619.38 100000.00 T= 12397.22 K 2026-10-23 16:51:55,355 INFO - step #63 R -2606414.51 -1434746.78 -1271667.73 100000.00 T= 12382.51 K 2026-10-23 16:51:55,816 INFO - step #64 R -2633909.97 -1453152.65 -1280757.32 100000.00 T= 12338.40 K 2026-10-23 16:51:56,266 INFO - step #65 R -2484862.93 -1405907.86 -1278955.07 200000.00 T= 12294.28 K 2026-10-23 16:51:56,854 INFO - step #66 T -2566336.45 -1455262.67 -1311073.78 200000.00 T= 12235.46 K 2026-10-23 16:51:57,309 INFO - step #67 T -2592465.13 -1437100.75 -1255364.37 100000.00 T= 12191.35 K 2026-10-23 16:51:57,637 INFO - step #68 R -2591324.77 -1435959.31 -1255365.46 100000.00 T= 12161.94 K 2026-10-23 16:51:57,970 INFO - step #69 T -2578190.25 -1428551.25 -1249638.99 100000.00 T= 12132.53 K 2026-10-23 16:51:58,888 INFO - step #70 R -2488952.81 -1437773.88 -1251178.93 200000.00 T= 12029.59 K 2026-10-23 16:52:00,247 INFO - step #71 R -2620113.45 -1448678.21 -1271435.24 100000.00 T= 11970.77 K 2026-10-23 16:52:00,465 INFO - step #72 R -2618140.30 -1452109.52 -1266030.77 100000.00 T= 11956.07 K 2026-10-23 16:52:02,094 INFO - step #73 R -2489509.49 -1437773.88 -1251735.61 200000.00 T= 11764.90 K 2026-10-23 16:52:03,360 INFO - step #74 T -2533703.61 -1462678.00 -1271025.61 200000.00 T= 11617.85 K 2026-10-23 16:52:03,572 INFO - step #75 R -2524883.77 -1408844.24 -1216039.53 100000.00 T= 11603.15 K 2026-10-23 16:52:03,901 INFO - step #76 R -2620569.23 -1467104.60 -1253464.64 100000.00 T= 11573.74 K 2026-10-23 16:52:04,112 INFO - step #77 R -2542907.42 -1467461.05 -1275446.38 200000.00 T= 11559.03 K 2026-10-23 16:52:04,560 INFO - step #78 T -2592901.38 -1610285.90 -1382615.48 400000.00 T= 11514.92 K 2026-10-23 16:52:04,787 INFO - step #79 R -2484271.62 -1551211.82 -1333059.80 400000.00 T= 11500.21 K 2026-10-23 16:52:05,356 INFO - step #80 T -2747589.55 -1531801.91 -1315787.64 100000.00 T= 11441.39 K 2026-10-23 16:52:06,045 INFO - step #81 R -2828762.42 -1569950.96 -1358811.46 100000.00 T= 11367.87 K 2026-10-23 16:52:07,555 INFO - step #82 R -2706023.50 -1514005.12 -1292018.38 100000.00 T= 11191.41 K 2026-10-23 16:52:08,468 INFO - step #83 R -2740007.08 -1536950.97 -1303056.11 100000.00 T= 11088.47 K 2026-10-23 16:52:08,915 INFO - step #84 T -2579865.06 -1428069.40 -1251795.66 100000.00 T= 11044.36 K 2026-10-23 16:52:10,283 INFO - step #85 R -2597027.08 -1445517.14 -1251509.94 100000.00 T= 10882.60 K 2026-10-23 16:52:10,501 INFO - step #86 R -2646367.08 -1461893.17 -1284473.91 100000.00 T= 10867.90 K 2026-10-23 16:52:11,665 INFO - step #87 T -2910933.04 -1595564.63 -1415368.41 100000.00 T= 10735.55 K 2026-10-23 16:52:13,784 INFO - step #88 R -2808924.26 -1545623.17 -1363301.09 100000.00 T= 10485.57 K 2026-10-23 16:52:15,467 INFO - step #89 T -2624547.74 -1443910.65 -1280637.10 100000.00 T= 10412.04 K 2026-10-23 16:52:15,800 INFO - step #90 T -2633765.78 -1492437.31 -1341328.47 200000.00 T= 10382.63 K 2026-10-23 16:52:16,011 INFO - step #91 T -2647717.42 -1474894.77 -1272822.65 100000.00 T= 10367.93 K 2026-10-23 16:52:16,222 INFO - step #92 R -2615355.06 -1450438.08 -1264916.99 100000.00 T= 10353.22 K 2026-10-23 16:52:17,024 INFO - step #93 R -2499343.88 -1385266.61 -1214077.27 100000.00 T= 10264.99 K 2026-10-23 16:52:17,705 INFO - step #94 R -2524261.10 -1432794.87 -1291466.23 200000.00 T= 10191.47 K 2026-10-23 16:52:18,850 INFO - step #95 R -2535552.48 -1398974.08 -1236578.40 100000.00 T= 10059.12 K 2026-10-23 16:52:19,069 INFO - step #96 R -2575717.47 -1427265.82 -1248451.65 100000.00 T= 10044.42 K 2026-10-23 16:52:19,399 INFO - step #97 R -2700719.53 -1510314.10 -1290405.43 100000.00 T= 10015.01 K 2026-10-23 16:52:19,741 INFO - step #98 R -2689319.73 -1500239.42 -1289080.31 100000.00 T= 9985.60 K 2026-10-23 16:52:20,084 INFO - step #99 R -2596171.74 -1449372.59 -1246799.15 100000.00 T= 9956.19 K 2026-10-23 16:52:20,312 INFO - step #100 R -2593153.35 -1436544.38 -1256608.97 100000.00 T= 9941.48 K 2026-10-23 16:52:20,526 INFO - step #101 R -2615386.09 -1456514.52 -1258871.57 100000.00 T= 9926.78 K 2026-10-23 16:52:20,740 INFO - step #102 R -2702645.52 -1502669.94 -1299975.58 100000.00 T= 9912.07 K 2026-10-23 16:52:21,301 INFO - step #103 T -2651809.22 -1587954.01 -1363855.21 300000.00 T= 9853.25 K 2026-10-23 16:52:23,172 INFO - step #104 T -2534968.09 -1567678.68 -1367289.41 400000.00 T= 9632.68 K 2026-10-23 16:52:23,384 INFO - step #105 R -2479412.87 -1473651.63 -1305761.24 300000.00 T= 9617.97 K 2026-10-23 16:52:23,719 INFO - step #106 T -2878690.93 -1571275.05 -1407415.88 100000.00 T= 9588.56 K 2026-10-23 16:52:23,933 INFO - step #107 R -2868924.40 -1564207.68 -1404716.72 100000.00 T= 9573.86 K 2026-10-23 16:52:25,111 INFO - step #108 R -2852456.74 -1561330.80 -1391125.95 100000.00 T= 9441.51 K 2026-10-23 16:52:25,350 INFO - step #109 R -2821040.94 -1538864.80 -1382176.13 100000.00 T= 9426.81 K 2026-10-23 16:52:25,923 INFO - step #110 T -2661432.98 -1470756.14 -1290676.83 100000.00 T= 9367.99 K 2026-10-23 16:52:26,150 INFO - step #111 T -2728200.73 -1510967.85 -1317232.88 100000.00 T= 9353.28 K 2026-10-23 16:52:27,608 INFO - step #112 R -2775923.79 -1524381.30 -1351542.49 100000.00 T= 9338.58 K 2026-10-23 16:52:28,141 INFO - step #113 R -2775623.63 -1519048.47 -1356575.16 100000.00 T= 9294.46 K 2026-10-23 16:52:28,471 INFO - step #114 R -2719482.17 -1485566.82 -1333915.35 100000.00 T= 9265.05 K 2026-10-23 16:52:29,672 INFO - step #115 T -2586756.09 -1630992.53 -1455763.57 500000.00 T= 9132.71 K 2026-10-23 16:52:30,506 INFO - step #116 T -2736654.92 -1644986.35 -1491668.57 400000.00 T= 9044.48 K 2026-10-23 16:52:31,190 INFO - step #117 T -2615932.79 -1487928.23 -1328004.56 200000.00 T= 8970.95 K 2026-10-23 16:52:31,583 INFO - step #118 T -2463266.73 -1572381.35 -1390885.39 500000.00 T= 8941.54 K 2026-10-23 16:52:31,906 INFO - step #119 R -2650432.31 -1667241.74 -1483190.57 500000.00 T= 8926.84 K 2026-10-23 16:52:32,283 INFO - step #120 R -2567572.72 -1667559.00 -1500013.72 600000.00 T= 8897.43 K 2026-10-23 16:52:32,638 INFO - step #121 R -2562318.91 -1615449.61 -1446869.30 500000.00 T= 8868.02 K 2026-10-23 16:52:34,329 INFO - step #122 R -2780506.22 -1681880.95 -1498625.27 400000.00 T= 8676.85 K 2026-10-23 16:52:34,976 INFO - step #123 R -2853216.81 -1720842.60 -1532374.21 400000.00 T= 8618.03 K 2026-10-23 16:52:35,558 INFO - step #124 R -2860221.39 -1721572.77 -1538648.61 400000.00 T= 8559.21 K 2026-10-23 16:52:36,624 INFO - step #125 R -2851178.22 -1716368.70 -1534809.52 400000.00 T= 8441.57 K 2026-10-23 16:52:37,084 INFO - step #126 T -2782579.78 -1634476.94 -1448102.84 300000.00 T= 8397.46 K 2026-10-23 16:52:38,778 INFO - step #127 R -2748730.95 -1617328.02 -1431402.94 300000.00 T= 8206.29 K 2026-10-23 16:52:40,287 INFO - step #128 T -2770769.13 -1723981.64 -1546787.49 500000.00 T= 8029.83 K 2026-10-23 16:52:41,469 INFO - step #129 R -2782465.46 -1732922.90 -1549542.56 500000.00 T= 7897.49 K 2026-10-23 16:52:43,867 INFO - step #130 R -2950089.96 -1771494.29 -1578595.67 400000.00 T= 7618.09 K 2026-10-23 16:52:44,680 INFO - step #131 R -2719670.95 -1749413.48 -1570257.47 600000.00 T= 7529.86 K 2026-10-23 16:52:45,128 INFO - step #132 T -2895514.02 -1733739.27 -1561774.75 400000.00 T= 7485.75 K 2026-10-23 16:52:45,375 INFO - step #133 R -2927672.38 -1751268.02 -1576404.36 400000.00 T= 7471.04 K 2026-10-23 16:52:46,460 INFO - step #134 R -2862558.35 -1706667.64 -1555890.71 400000.00 T= 7353.40 K 2026-10-23 16:52:47,068 INFO - step #135 T -2850446.65 -1684169.66 -1466276.99 300000.00 T= 7294.58 K 2026-10-23 16:52:50,623 INFO - step #136 R -2918882.61 -1703004.49 -1515878.12 300000.00 T= 6882.84 K 2026-10-23 16:52:50,838 INFO - step #137 R -2890174.61 -1697388.59 -1492786.02 300000.00 T= 6868.14 K 2026-10-23 16:52:52,000 INFO - step #138 R -2907276.86 -1698999.45 -1508277.41 300000.00 T= 6735.79 K 2026-10-23 16:52:55,151 INFO - step #139 R -2909198.44 -1694783.99 -1514414.45 300000.00 T= 6559.33 K 2026-10-23 16:52:55,418 INFO - step #140 R -2913237.44 -1703008.09 -1510229.34 300000.00 T= 6544.63 K 2026-10-23 16:52:58,307 INFO - step #141 R -2812599.54 -1657124.56 -1455474.98 300000.00 T= 6221.12 K 2026-10-23 16:53:00,016 INFO - step #142 T -2903601.12 -1581144.58 -1422456.53 100000.00 T= 6029.95 K 2026-10-23 16:53:00,853 INFO - step #143 R -2870293.06 -1571625.50 -1398667.57 100000.00 T= 5956.43 K 2026-10-23 16:53:02,433 INFO - step #144 R -2936317.75 -1616249.03 -1420068.73 100000.00 T= 5779.97 K 2026-10-23 16:53:03,357 INFO - step #145 R -2902895.57 -1586489.25 -1416406.32 100000.00 T= 5677.03 K 2026-10-23 16:53:04,638 INFO - step #146 R -2924061.76 -1608782.25 -1415279.51 100000.00 T= 5529.98 K 2026-10-23 16:53:04,990 INFO - step #147 R -2940897.89 -1615589.41 -1425308.48 100000.00 T= 5500.57 K 2026-10-23 16:53:05,584 INFO - step #148 R -2866752.12 -1577074.72 -1389677.40 100000.00 T= 5441.75 K 2026-10-23 16:53:06,917 INFO - step #149 R -2975424.87 -1617524.37 -1457900.50 100000.00 T= 5294.70 K 2026-10-23 16:53:07,753 INFO - step #150 R -2956384.28 -1607965.65 -1448418.63 100000.00 T= 5206.47 K 2026-10-23 16:53:08,223 INFO - step #151 T -2992615.03 -1628829.74 -1463785.29 100000.00 T= 5162.36 K 2026-10-23 16:53:08,444 INFO - step #152 R -2963846.12 -1617764.54 -1446081.58 100000.00 T= 5147.65 K 2026-10-23 16:53:09,263 INFO - step #153 R -2963064.77 -1611549.88 -1451514.90 100000.00 T= 5059.42 K 2026-10-23 16:53:09,726 INFO - step #154 R -2935768.14 -1591433.55 -1444334.59 100000.00 T= 5015.31 K 2026-10-23 16:53:10,174 INFO - step #155 R -2950192.66 -1603129.02 -1447063.63 100000.00 T= 4971.19 K 2026-10-23 16:53:10,626 INFO - step #156 R -2981629.54 -1615293.06 -1466336.48 100000.00 T= 4927.08 K 2026-10-23 16:53:11,673 INFO - step #157 R -2970986.36 -1602360.01 -1468626.35 100000.00 T= 4809.44 K 2026-10-23 16:53:13,072 INFO - step #158 R -2967225.08 -1596582.42 -1470642.66 100000.00 T= 4647.68 K 2026-10-23 16:53:14,371 INFO - step #159 R -2964988.49 -1597228.57 -1467759.91 100000.00 T= 4500.63 K 2026-10-23 16:53:16,138 INFO - step #160 R -2985428.74 -1624998.44 -1460430.31 100000.00 T= 4294.76 K 2026-10-23 16:53:17,757 INFO - step #161 R -2974437.59 -1611848.75 -1462588.85 100000.00 T= 4103.60 K 2026-10-23 16:53:18,205 INFO - step #162 R -2978464.01 -1609827.11 -1468636.90 100000.00 T= 4059.48 K 2026-10-23 16:53:18,660 INFO - step #163 R -2982046.86 -1614775.42 -1467271.44 100000.00 T= 4015.37 K 2026-10-23 16:53:19,108 INFO - step #164 R -2956781.75 -1606939.32 -1449842.43 100000.00 T= 3971.25 K 2026-10-23 16:53:21,451 INFO - step #165 R -2965494.10 -1602456.81 -1463037.28 100000.00 T= 3691.86 K 2026-10-23 16:53:21,689 INFO - step #166 R -2966387.67 -1609483.93 -1456903.74 100000.00 T= 3677.15 K 2026-10-23 16:53:23,941 INFO - step #167 R -2968589.76 -1609345.98 -1459243.78 100000.00 T= 3412.46 K 2026-10-23 16:53:27,429 INFO - step #168 R -3009796.79 -1644885.29 -1464911.50 100000.00 T= 3000.72 K 2026-10-23 16:53:29,320 INFO - step #169 R -3030722.23 -1659500.16 -1471222.07 100000.00 T= 2780.15 K 2026-10-23 16:53:53,612 INFO - save short traj 2026-10-23 16:53:53,763 INFO - save best.pdb 2026-10-23 16:53:53,787 INFO - save plot e_step.png 2026-10-23 16:53:54,235 INFO - done