2026-04-28 18:00:56,745 INFO - start - parameters: File name /home/rpdock/web/media/jobs/12967bbf-65b9-49e9-b7a4-7793b1f8a860//ref_struc/na-prot_9989/na-prot_9989.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 18:00:57,448 INFO - step #1 T -2348216.48 -1957182.22 -1891034.26 1500000.00 T= 15000.00 K 2026-04-28 18:00:57,661 INFO - step #2 T -2638458.78 -2289134.72 -2149324.06 1800000.00 T= 14985.30 K 2026-04-28 18:00:59,478 INFO - step #3 T -2579047.83 -2378945.25 -2300102.57 2100000.00 T= 14808.84 K 2026-04-28 18:01:00,503 INFO - step #4 T -2539531.64 -2122658.96 -2016872.68 1600000.00 T= 14720.61 K 2026-04-28 18:01:01,002 INFO - step #5 T -2550205.77 -2136034.38 -2014171.38 1600000.00 T= 14676.49 K 2026-04-28 18:01:01,494 INFO - step #6 T -2806926.29 -2152607.18 -2054319.11 1400000.00 T= 14632.38 K 2026-04-28 18:01:06,134 INFO - step #7 R -2598383.32 -2124842.44 -2073540.89 1600000.00 T= 14191.23 K 2026-04-28 18:01:06,354 INFO - step #8 R -2450985.36 -2053000.77 -1997984.59 1600000.00 T= 14176.52 K 2026-04-28 18:01:06,738 INFO - 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step #19 R -2717138.49 -1408865.37 -1408273.12 100000.00 T= 12382.51 K 2026-04-28 18:01:24,953 INFO - step #20 T -2675592.64 -1377085.53 -1398507.11 100000.00 T= 12367.81 K 2026-04-28 18:01:26,239 INFO - step #21 T -2717260.58 -1413596.59 -1403663.99 100000.00 T= 12235.46 K 2026-04-28 18:01:26,630 INFO - step #22 T -2621048.51 -1364495.15 -1356553.36 100000.00 T= 12220.76 K 2026-04-28 18:01:27,113 INFO - step #23 R -2590487.42 -1400806.44 -1389680.98 200000.00 T= 12176.64 K 2026-04-28 18:01:27,465 INFO - step #24 R -2595970.13 -1353725.87 -1342244.26 100000.00 T= 12147.23 K 2026-04-28 18:01:27,814 INFO - step #25 T -2573388.98 -1395183.73 -1378205.25 200000.00 T= 12117.82 K 2026-04-28 18:01:28,429 INFO - step #26 T -2555231.75 -1324913.60 -1330318.15 100000.00 T= 12059.00 K 2026-04-28 18:01:29,552 INFO - step #27 T -2282169.89 -1226355.93 -1255813.96 200000.00 T= 11970.77 K 2026-04-28 18:01:29,763 INFO - step #28 T -2399615.21 -1354080.69 -1345534.52 300000.00 T= 11956.07 K 2026-04-28 18:01:29,975 INFO - step #29 R -2635522.65 -1509548.54 -1525974.11 400000.00 T= 11941.36 K 2026-04-28 18:01:30,194 INFO - step #30 R -2641764.35 -1566457.37 -1575306.98 500000.00 T= 11926.66 K 2026-04-28 18:01:30,408 INFO - step #31 T -2600193.46 -1707387.93 -1692805.53 800000.00 T= 11911.95 K 2026-04-28 18:01:30,900 INFO - step #32 T -2695126.53 -1564655.28 -1530471.25 400000.00 T= 11867.84 K 2026-04-28 18:01:31,389 INFO - step #33 R -2766016.94 -1647517.70 -1618499.23 500000.00 T= 11823.72 K 2026-04-28 18:01:31,861 INFO - step #34 R -2650898.71 -1708117.20 -1642781.51 700000.00 T= 11809.02 K 2026-04-28 18:01:32,503 INFO - step #35 R -2848632.81 -1698850.59 -1649782.22 500000.00 T= 11750.20 K 2026-04-28 18:01:35,243 INFO - step #36 R -2848632.81 -1698850.59 -1649782.22 500000.00 T= 11470.80 K 2026-04-28 18:01:36,304 INFO - step #37 T -2306443.51 -1506006.05 -1500437.45 700000.00 T= 11367.87 K 2026-04-28 18:01:37,081 INFO - step #38 T -2456109.22 -1716462.09 -1639647.13 900000.00 T= 11294.34 K 2026-04-28 18:01:37,428 INFO - step #39 T -2461350.64 -1817147.72 -1744202.92 1100000.00 T= 11264.93 K 2026-04-28 18:01:37,640 INFO - step #40 T -2576427.54 -1999297.07 -1877130.47 1300000.00 T= 11250.23 K 2026-04-28 18:01:38,445 INFO - step #41 R -2433121.12 -1756840.99 -1676280.13 1000000.00 T= 11206.11 K 2026-04-28 18:01:38,946 INFO - step #42 R -2278959.10 -1758095.54 -1720863.56 1200000.00 T= 11162.00 K 2026-04-28 18:01:39,159 INFO - step #43 R -2252467.33 -1795113.31 -1757354.02 1300000.00 T= 11147.29 K 2026-04-28 18:01:39,372 INFO - step #44 T -2775646.50 -1706474.41 -1669172.09 600000.00 T= 11132.59 K 2026-04-28 18:01:40,128 INFO - step #45 T -2957006.82 -1793865.85 -1763140.97 600000.00 T= 11059.06 K 2026-04-28 18:01:40,474 INFO - step #46 T -2939161.05 -1844517.91 -1794643.13 700000.00 T= 11029.65 K 2026-04-28 18:01:40,972 INFO - step #47 T -3034014.47 -1886992.71 -1847021.76 700000.00 T= 10985.54 K 2026-04-28 18:01:46,627 INFO - step #48 R -3001105.10 -1871514.64 -1829590.47 700000.00 T= 10441.45 K 2026-04-28 18:01:48,879 INFO - step #49 T -2786589.17 -1666546.99 -1620042.17 500000.00 T= 10220.88 K 2026-04-28 18:01:49,374 INFO - step #50 T -2742977.57 -1707636.52 -1735341.06 700000.00 T= 10176.76 K 2026-04-28 18:01:49,725 INFO - step #51 R -2805354.32 -1689682.83 -1715671.49 600000.00 T= 10147.35 K 2026-04-28 18:01:50,917 INFO - step #52 T -2863120.60 -1746483.95 -1716636.65 600000.00 T= 10029.71 K 2026-04-28 18:01:51,828 INFO - step #53 T -2718168.36 -1503531.70 -1514636.66 300000.00 T= 9941.48 K 2026-04-28 18:01:52,453 INFO - step #54 T -2780820.00 -1646323.15 -1634496.85 500000.00 T= 9882.66 K 2026-04-28 18:01:52,942 INFO - step #55 R -2730608.82 -1620506.26 -1610102.56 500000.00 T= 9838.55 K 2026-04-28 18:01:54,427 INFO - step #56 T -2900633.98 -1549221.61 -1551412.37 200000.00 T= 9691.50 K 2026-04-28 18:01:54,776 INFO - step #57 R -2900562.40 -1550043.40 -1550519.00 200000.00 T= 9662.09 K 2026-04-28 18:01:56,171 INFO - step #58 R -2901584.09 -1548772.71 -1552811.39 200000.00 T= 9573.86 K 2026-04-28 18:02:05,553 INFO - step #59 R -2884465.57 -1539150.67 -1545314.90 200000.00 T= 8603.33 K 2026-04-28 18:02:05,764 INFO - step #60 R -2889945.25 -1543431.75 -1546513.50 200000.00 T= 8588.62 K 2026-04-28 18:02:06,682 INFO - step #61 R -2867245.01 -1531680.80 -1535564.20 200000.00 T= 8500.39 K 2026-04-28 18:02:07,870 INFO - step #62 T -2962893.32 -1686397.11 -1676496.21 400000.00 T= 8382.75 K 2026-04-28 18:02:16,388 INFO - step #63 R -2966894.27 -1629303.52 -1637590.75 300000.00 T= 7485.75 K 2026-04-28 18:02:20,306 INFO - step #64 R -2853549.03 -1620619.97 -1632929.06 400000.00 T= 7176.94 K 2026-04-28 18:02:23,440 INFO - step #65 R -2855296.97 -1626405.32 -1628891.65 400000.00 T= 6868.14 K 2026-04-28 18:02:23,804 INFO - step #66 T -2918064.65 -1547512.47 -1570552.17 200000.00 T= 6838.73 K 2026-04-28 18:02:24,157 INFO - step #67 R -2930806.21 -1558463.42 -1572342.79 200000.00 T= 6809.32 K 2026-04-28 18:02:25,354 INFO - step #68 R -2928240.81 -1555656.05 -1572584.77 200000.00 T= 6691.68 K 2026-04-28 18:02:28,471 INFO - step #69 R -2915425.48 -1558449.54 -1556975.94 200000.00 T= 6368.17 K 2026-04-28 18:02:31,144 INFO - step #70 R -2922791.66 -1560606.71 -1562184.95 200000.00 T= 6088.77 K 2026-04-28 18:02:32,175 INFO - step #71 R -3045295.59 -1605428.59 -1639866.99 200000.00 T= 5985.84 K 2026-04-28 18:03:12,776 INFO - step #72 R -3031327.60 -1597638.34 -1633689.26 200000.00 T= 1839.03 K 2026-04-28 18:03:18,620 INFO - step #73 R -3031551.70 -1598245.07 -1633306.63 200000.00 T= 1221.42 K 2026-04-28 18:03:23,792 INFO - step #74 R -3031934.32 -1598245.07 -1633689.26 200000.00 T= 780.27 K 2026-04-28 18:03:30,030 INFO - save short traj 2026-04-28 18:03:30,117 INFO - save best.pdb 2026-04-28 18:03:30,140 INFO - save plot e_step.png 2026-04-28 18:03:30,568 INFO - done 2026-04-28 18:03:31,428 INFO - start - parameters: File name /home/rpdock/web/media/jobs/12967bbf-65b9-49e9-b7a4-7793b1f8a860//ref_struc/na-prot_9989/na-prot_9989.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 18:03:32,717 INFO - step #1 T -2145463.20 -1822066.42 -1723396.78 1400000.00 T= 14941.18 K 2026-04-28 18:03:33,917 INFO - step #2 T -2005324.39 -1752795.70 -1652528.69 1400000.00 T= 14823.54 K 2026-04-28 18:03:35,115 INFO - step #3 R -2037631.00 -1766704.66 -1670926.34 1400000.00 T= 14705.90 K 2026-04-28 18:03:35,394 INFO - step #4 R -1868398.26 -2052535.65 -1915862.61 2100000.00 T= 14691.20 K 2026-04-28 18:03:35,608 INFO - step #5 T -2157574.13 -1720706.33 -1636867.79 1200000.00 T= 14676.49 K 2026-04-28 18:03:36,256 INFO - step #6 R -2315286.64 -1760985.14 -1654301.50 1100000.00 T= 14617.67 K 2026-04-28 18:03:36,894 INFO - step #7 T -2265721.68 -1945859.12 -1819862.57 1500000.00 T= 14558.85 K 2026-04-28 18:03:37,107 INFO - step #8 T -2269146.97 -1666047.07 -1603099.91 1000000.00 T= 14544.15 K 2026-04-28 18:03:37,459 INFO - step #9 R -2268810.90 -1364782.26 -1304028.64 400000.00 T= 14514.74 K 2026-04-28 18:03:37,747 INFO - step #10 R -2373442.13 -1475204.01 -1498238.12 600000.00 T= 14500.03 K 2026-04-28 18:03:39,063 INFO - step #11 T -2609016.02 -1659310.30 -1649705.71 700000.00 T= 14367.69 K 2026-04-28 18:03:39,692 INFO - step #12 R -2556680.60 -1630963.57 -1625717.04 700000.00 T= 14308.87 K 2026-04-28 18:03:39,906 INFO - step #13 R -2347162.94 -1640065.32 -1607097.62 900000.00 T= 14294.16 K 2026-04-28 18:03:40,122 INFO - step #14 T -2460338.15 -1433548.29 -1426789.86 400000.00 T= 14279.46 K 2026-04-28 18:03:40,458 INFO - step #15 T -2433725.01 -1475097.35 -1458627.65 500000.00 T= 14264.75 K 2026-04-28 18:03:40,951 INFO - step #16 R -2305902.26 -1209656.67 -1196245.59 100000.00 T= 14220.64 K 2026-04-28 18:03:41,293 INFO - step #17 R -2355410.46 -1237934.15 -1217476.31 100000.00 T= 14191.23 K 2026-04-28 18:03:41,503 INFO - step #18 R -2433912.05 -1277000.44 -1256911.61 100000.00 T= 14176.52 K 2026-04-28 18:03:41,722 INFO - step #19 T -2579256.62 -1499881.85 -1479374.77 400000.00 T= 14161.82 K 2026-04-28 18:03:41,939 INFO - step #20 T -2584049.00 -1441096.39 -1442952.61 300000.00 T= 14147.11 K 2026-04-28 18:03:42,440 INFO - step #21 T -2643390.07 -1469863.91 -1473526.16 300000.00 T= 14117.70 K 2026-04-28 18:03:42,659 INFO - step #22 T -2943332.02 -1512152.75 -1531179.26 100000.00 T= 14103.00 K 2026-04-28 18:03:43,146 INFO - step #23 R -2572198.54 -1467846.05 -1504352.49 400000.00 T= 14058.88 K 2026-04-28 18:03:43,363 INFO - step #24 T -2703054.42 -1588726.63 -1614327.78 500000.00 T= 14044.18 K 2026-04-28 18:03:43,574 INFO - step #25 R -2717327.18 -1591575.07 -1625752.11 500000.00 T= 14029.47 K 2026-04-28 18:03:44,061 INFO - step #26 T -2631219.01 -1596421.34 -1634797.67 600000.00 T= 13985.36 K 2026-04-28 18:03:44,893 INFO - step #27 R -2619719.67 -1592626.53 -1627093.14 600000.00 T= 13926.54 K 2026-04-28 18:03:45,106 INFO - step #28 R -2614298.91 -1588358.83 -1625940.08 600000.00 T= 13911.83 K 2026-04-28 18:03:45,735 INFO - step #29 T -2638471.14 -1634067.12 -1604404.01 600000.00 T= 13853.01 K 2026-04-28 18:03:46,228 INFO - step #30 T -2630247.17 -1511373.39 -1518873.77 400000.00 T= 13808.90 K 2026-04-28 18:03:46,573 INFO - 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step #41 T -2563918.88 -1478952.32 -1484966.56 400000.00 T= 13132.47 K 2026-04-28 18:03:54,327 INFO - step #42 R -2565822.58 -1480228.43 -1485594.15 400000.00 T= 13103.06 K 2026-04-28 18:03:54,544 INFO - step #43 R -2693534.92 -1541799.97 -1551734.95 400000.00 T= 13088.35 K 2026-04-28 18:03:56,593 INFO - step #44 T -2656174.48 -1633533.04 -1622641.44 600000.00 T= 12882.48 K 2026-04-28 18:03:56,810 INFO - step #45 T -2808155.29 -1702682.06 -1705473.23 600000.00 T= 12867.78 K 2026-04-28 18:03:57,317 INFO - step #46 T -2882548.48 -1857434.55 -1825113.93 800000.00 T= 12823.66 K 2026-04-28 18:03:58,397 INFO - step #47 R -2908742.15 -1873893.65 -1834848.50 800000.00 T= 12720.73 K 2026-04-28 18:03:59,862 INFO - step #48 T -2907512.69 -1658803.66 -1648709.03 400000.00 T= 12617.79 K 2026-04-28 18:04:00,787 INFO - step #49 T -2283966.96 -1627492.27 -1656474.69 1000000.00 T= 12529.56 K 2026-04-28 18:04:01,016 INFO - step #50 R -2260085.65 -1770805.21 -1789280.44 1300000.00 T= 12514.86 K 2026-04-28 18:04:01,379 INFO - step #51 R -2260085.65 -1770805.21 -1789280.44 1300000.00 T= 12485.45 K 2026-04-28 18:04:02,215 INFO - step #52 T -2054887.40 -1940693.93 -1914193.47 1800000.00 T= 12411.92 K 2026-04-28 18:04:03,245 INFO - step #53 R -2332616.42 -1830326.63 -1802289.79 1300000.00 T= 12323.69 K 2026-04-28 18:04:03,479 INFO - step #54 R -2501538.70 -2138425.56 -2063113.14 1700000.00 T= 12308.99 K 2026-04-28 18:04:04,147 INFO - step #55 R -2418683.53 -1820505.30 -1798178.23 1200000.00 T= 12250.17 K 2026-04-28 18:04:05,061 INFO - step #56 R -2820432.54 -1774591.41 -1745841.14 700000.00 T= 12161.94 K 2026-04-28 18:04:05,998 INFO - step #57 T -2900576.66 -1736847.31 -1663729.34 500000.00 T= 12117.82 K 2026-04-28 18:04:07,405 INFO - step #58 T -2947509.36 -1836662.72 -1810846.64 700000.00 T= 11985.48 K 2026-04-28 18:04:08,060 INFO - step #59 R -2946756.12 -1837077.15 -1809678.96 700000.00 T= 11926.66 K 2026-04-28 18:04:08,284 INFO - step #60 R -2925855.78 -1894752.25 -1831103.53 800000.00 T= 11911.95 K 2026-04-28 18:04:10,672 INFO - step #61 T -2669395.91 -1695871.17 -1673524.74 700000.00 T= 11676.67 K 2026-04-28 18:04:11,182 INFO - step #62 R -2721172.50 -1680016.68 -1641155.81 600000.00 T= 11632.56 K 2026-04-28 18:04:11,537 INFO - step #63 R -2724756.74 -1682665.85 -1642090.89 600000.00 T= 11603.15 K 2026-04-28 18:04:12,031 INFO - step #64 T -2963850.94 -1963506.17 -1900344.77 900000.00 T= 11559.03 K 2026-04-28 18:04:15,549 INFO - step #65 R -2996874.91 -2297397.55 -2199477.36 1500000.00 T= 11206.11 K 2026-04-28 18:04:30,093 INFO - step #66 R -2759729.85 -2129272.29 -2030457.56 1400000.00 T= 9882.66 K 2026-04-28 18:04:30,767 INFO - step #67 R -3051023.11 -2117961.36 -2033061.75 1100000.00 T= 9823.84 K 2026-04-28 18:04:35,027 INFO - step #68 R -3015466.93 -2100768.43 -2014698.50 1100000.00 T= 9397.40 K 2026-04-28 18:04:48,239 INFO - step #69 R -3065244.21 -2125841.59 -2039402.62 1100000.00 T= 8059.24 K 2026-04-28 18:04:49,034 INFO - step #70 T -2991081.48 -1930786.10 -1860295.37 800000.00 T= 7985.72 K 2026-04-28 18:05:00,283 INFO - step #71 R -2985420.76 -1927118.41 -1858302.34 800000.00 T= 7029.89 K 2026-04-28 18:05:03,247 INFO - step #72 R -3015215.26 -2034765.33 -1980449.94 1000000.00 T= 6765.20 K 2026-04-28 18:05:03,489 INFO - step #73 R -3005572.38 -2027860.99 -1977711.39 1000000.00 T= 6750.50 K 2026-04-28 18:05:09,635 INFO - step #74 R -3039258.38 -2086338.07 -2052920.31 1100000.00 T= 6147.59 K 2026-04-28 18:05:16,516 INFO - step #75 T -3161847.12 -2157327.93 -2104519.19 1100000.00 T= 5456.46 K 2026-04-28 18:05:21,073 INFO - step #76 R -3188170.82 -2172222.13 -2115948.70 1100000.00 T= 5015.31 K 2026-04-28 18:05:21,302 INFO - step #77 R -3188170.82 -2172222.13 -2115948.70 1100000.00 T= 5000.60 K 2026-04-28 18:05:33,662 INFO - step #78 R -3170616.99 -2162154.28 -2108462.72 1100000.00 T= 3956.55 K 2026-04-28 18:05:52,323 INFO - step #79 R -3182913.65 -2169017.62 -2113896.03 1100000.00 T= 2118.42 K 2026-04-28 18:06:11,654 INFO - save short traj 2026-04-28 18:06:12,482 INFO - save best.pdb 2026-04-28 18:06:12,505 INFO - save plot e_step.png 2026-04-28 18:06:12,957 INFO - done