2026-10-23 16:44:20,233 INFO - start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 16:44:20,976 INFO - step #1 T -1785786.61 -1485613.62 -1400172.99 1100000.00 T= 15000.00 K 2026-10-23 16:44:21,186 INFO - step #2 T -1608426.89 -1481782.06 -1426644.83 1300000.00 T= 14985.30 K 2026-10-23 16:44:21,754 INFO - step #3 T -1354764.22 -1497720.74 -1457043.47 1600000.00 T= 14926.48 K 2026-10-23 16:44:22,018 INFO - step #4 T -1552278.24 -1573698.59 -1478579.65 1500000.00 T= 14911.77 K 2026-10-23 16:44:22,233 INFO - step #5 R -1530367.96 -1546681.83 -1483686.13 1500000.00 T= 14897.07 K 2026-10-23 16:44:22,450 INFO - step #6 R -1685051.05 -1563143.35 -1521907.70 1400000.00 T= 14882.36 K 2026-10-23 16:44:22,782 INFO - step #7 R -1677305.42 -1561600.18 -1515705.24 1400000.00 T= 14852.95 K 2026-10-23 16:44:24,062 INFO - step #8 T -1835148.23 -1625178.19 -1509970.04 1300000.00 T= 14720.61 K 2026-10-23 16:44:24,278 INFO - step #9 R -1748096.30 -1650086.69 -1498009.62 1400000.00 T= 14705.90 K 2026-10-23 16:44:24,606 INFO - step #10 R -1806726.52 -1685044.49 -1521682.03 1400000.00 T= 14676.49 K 2026-10-23 16:44:24,816 INFO - step #11 R -2194881.33 -1647367.23 -1547514.10 1000000.00 T= 14661.79 K 2026-10-23 16:44:26,128 INFO - step #12 R -2179012.24 -1643907.91 -1535104.34 1000000.00 T= 14529.44 K 2026-10-23 16:44:27,810 INFO - step #13 R -2162522.35 -1633293.94 -1529228.41 1000000.00 T= 14338.28 K 2026-10-23 16:44:28,024 INFO - step #14 R -2179012.24 -1643907.91 -1535104.34 1000000.00 T= 14323.57 K 2026-10-23 16:44:30,053 INFO - step #15 R -2198402.80 -1607577.68 -1490825.12 900000.00 T= 14088.29 K 2026-10-23 16:44:30,559 INFO - step #16 R -2152608.15 -1583154.39 -1469453.76 900000.00 T= 14058.88 K 2026-10-23 16:44:30,772 INFO - step #17 T -2079291.02 -1533881.14 -1445409.87 900000.00 T= 14044.18 K 2026-10-23 16:44:31,106 INFO - step #18 T -2077604.09 -1534324.30 -1443279.79 900000.00 T= 14014.77 K 2026-10-23 16:44:31,686 INFO - step #19 R -2101857.87 -1528805.94 -1473051.92 900000.00 T= 13955.95 K 2026-10-23 16:44:32,850 INFO - step #20 T -2181125.31 -1582740.12 -1498385.19 900000.00 T= 13853.01 K 2026-10-23 16:44:33,568 INFO - step #21 R -2167100.55 -1587350.55 -1479750.01 900000.00 T= 13779.49 K 2026-10-23 16:44:34,403 INFO - step #22 T -2159910.69 -1644043.66 -1515867.03 1000000.00 T= 13691.26 K 2026-10-23 16:44:35,233 INFO - step #23 R -2255291.81 -1647513.11 -1507778.70 900000.00 T= 13603.03 K 2026-10-23 16:44:36,059 INFO - step #24 R -2128485.87 -1626888.40 -1501597.47 1000000.00 T= 13514.80 K 2026-10-23 16:44:36,275 INFO - step #25 R -2158311.52 -1642989.19 -1515322.33 1000000.00 T= 13500.09 K 2026-10-23 16:44:37,152 INFO - step #26 R -2135376.74 -1674993.33 -1560383.41 1100000.00 T= 13441.27 K 2026-10-23 16:44:37,488 INFO - step #27 R -2223757.01 -1723265.05 -1600491.96 1100000.00 T= 13411.86 K 2026-10-23 16:44:37,822 INFO - step #28 R -2218242.13 -1684426.40 -1533815.73 1000000.00 T= 13382.45 K 2026-10-23 16:44:38,643 INFO - 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step #39 T -2537327.76 -1710974.82 -1626352.94 800000.00 T= 12926.60 K 2026-10-23 16:44:43,440 INFO - step #40 R -2603170.46 -1707200.97 -1595969.49 700000.00 T= 12882.48 K 2026-10-23 16:44:44,398 INFO - step #41 R -2517233.76 -1704012.68 -1613221.08 800000.00 T= 12779.55 K 2026-10-23 16:44:45,076 INFO - step #42 R -2603567.89 -1705612.81 -1597955.07 700000.00 T= 12764.84 K 2026-10-23 16:44:45,784 INFO - step #43 R -2581077.06 -1747908.83 -1633168.23 800000.00 T= 12691.32 K 2026-10-23 16:44:46,124 INFO - step #44 R -2578611.33 -1750499.17 -1628112.16 800000.00 T= 12661.91 K 2026-10-23 16:44:46,343 INFO - step #45 R -2605061.87 -1751439.47 -1653622.39 800000.00 T= 12647.20 K 2026-10-23 16:44:47,160 INFO - step #46 T -2753606.27 -1858320.02 -1695286.25 800000.00 T= 12558.97 K 2026-10-23 16:44:47,987 INFO - step #47 R -2718821.75 -1832747.78 -1686073.97 800000.00 T= 12470.74 K 2026-10-23 16:44:48,590 INFO - step #48 R -2661034.35 -1797948.01 -1663086.33 800000.00 T= 12411.92 K 2026-10-23 16:44:49,421 INFO - 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step #59 R -2627998.10 -1794151.03 -1633847.07 800000.00 T= 11147.29 K 2026-10-23 16:45:01,223 INFO - step #60 R -2627375.41 -1794151.03 -1633224.38 800000.00 T= 11132.59 K 2026-10-23 16:45:01,556 INFO - step #61 R -2621800.72 -1794647.99 -1627152.73 800000.00 T= 11103.18 K 2026-10-23 16:45:02,016 INFO - step #62 R -2495859.77 -1721460.12 -1574399.66 800000.00 T= 11059.06 K 2026-10-23 16:45:02,366 INFO - step #63 R -2578098.72 -1773168.87 -1604929.84 800000.00 T= 11029.65 K 2026-10-23 16:45:02,585 INFO - step #64 R -2604443.43 -1786288.73 -1618154.70 800000.00 T= 11014.95 K 2026-10-23 16:45:02,930 INFO - step #65 R -2645039.35 -1799984.55 -1645054.80 800000.00 T= 10985.54 K 2026-10-23 16:45:03,266 INFO - step #66 R -2781608.21 -1868003.55 -1713604.66 800000.00 T= 10956.13 K 2026-10-23 16:45:08,746 INFO - step #67 R -2669302.67 -1810531.91 -1658770.76 800000.00 T= 10397.34 K 2026-10-23 16:45:09,228 INFO - step #68 R -2655411.07 -1801377.03 -1654034.04 800000.00 T= 10353.22 K 2026-10-23 16:45:09,700 INFO - 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step #89 R -2818439.72 -1820562.02 -1697877.70 700000.00 T= 7735.73 K 2026-10-23 16:45:35,610 INFO - step #90 R -2853415.57 -1848509.88 -1704905.69 700000.00 T= 7559.27 K 2026-10-23 16:45:38,101 INFO - step #91 R -2827793.73 -1834852.59 -1692941.15 700000.00 T= 7279.88 K 2026-10-23 16:45:45,367 INFO - step #92 R -2853415.57 -1848509.88 -1704905.69 700000.00 T= 6441.69 K 2026-10-23 16:45:47,576 INFO - step #93 R -2815445.06 -1820558.73 -1694886.33 700000.00 T= 6191.71 K 2026-10-23 16:45:52,874 INFO - step #94 R -2807947.34 -1816981.09 -1690966.25 700000.00 T= 5588.80 K 2026-10-23 16:45:53,734 INFO - step #95 R -2818396.58 -1822914.54 -1695482.04 700000.00 T= 5500.57 K 2026-10-23 16:45:54,461 INFO - step #96 R -2843478.56 -1843593.60 -1699884.96 700000.00 T= 5427.05 K 2026-10-23 16:45:55,181 INFO - step #97 R -2812127.45 -1820157.58 -1691969.87 700000.00 T= 5353.52 K 2026-10-23 16:45:56,637 INFO - step #98 R -2809263.11 -1818078.35 -1691184.76 700000.00 T= 5191.77 K 2026-10-23 16:45:57,262 INFO - step #99 R -2809459.98 -1817341.93 -1692118.05 700000.00 T= 5132.95 K 2026-10-23 16:45:58,961 INFO - step #100 R -2836198.23 -1831998.69 -1704199.54 700000.00 T= 4941.78 K 2026-10-23 16:46:00,040 INFO - step #101 R -2892156.17 -1864238.30 -1727917.87 700000.00 T= 4824.14 K 2026-10-23 16:46:01,830 INFO - step #102 R -2891574.91 -1868208.23 -1723366.68 700000.00 T= 4618.27 K 2026-10-23 16:46:04,204 INFO - step #103 R -2888389.60 -1868221.48 -1720168.12 700000.00 T= 4338.88 K 2026-10-23 16:46:05,022 INFO - step #104 R -2889941.97 -1864566.88 -1725375.09 700000.00 T= 4250.65 K 2026-10-23 16:46:11,842 INFO - step #105 R -2888574.48 -1868208.23 -1720366.25 700000.00 T= 3618.33 K 2026-10-23 16:46:17,334 INFO - step #106 R -2864011.44 -1852673.76 -1711337.68 700000.00 T= 2971.31 K 2026-10-23 16:46:21,098 INFO - step #107 R -2847552.45 -1845795.13 -1701757.32 700000.00 T= 2530.16 K 2026-10-23 16:46:21,920 INFO - step #108 R -2852037.42 -1847315.67 -1704721.75 700000.00 T= 2441.93 K 2026-10-23 16:46:22,135 INFO - step #109 R -2857973.09 -1847929.66 -1710043.43 700000.00 T= 2427.23 K 2026-10-23 16:46:22,954 INFO - step #110 R -2886932.57 -1864339.34 -1722593.23 700000.00 T= 2339.00 K 2026-10-23 16:46:23,411 INFO - step #111 R -2900034.84 -1872611.04 -1727423.80 700000.00 T= 2294.88 K 2026-10-23 16:46:26,824 INFO - step #112 R -2911254.76 -1878011.95 -1733242.81 700000.00 T= 1897.85 K 2026-10-23 16:46:27,043 INFO - step #113 R -2924520.87 -1881895.15 -1742625.72 700000.00 T= 1883.14 K 2026-10-23 16:46:42,868 INFO - save short traj 2026-10-23 16:46:42,981 INFO - save best.pdb 2026-10-23 16:46:43,004 INFO - save plot e_step.png 2026-10-23 16:46:43,441 INFO - done 2026-10-23 16:46:45,047 INFO - start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 16:46:45,805 INFO - step #1 R -1329260.08 -1517226.52 -1412033.56 1600000.00 T= 15000.00 K 2026-10-23 16:46:46,253 INFO - step #2 T -1467614.87 -1437973.06 -1429641.81 1400000.00 T= 14955.89 K 2026-10-23 16:46:46,466 INFO - step #3 R -1494091.33 -1449398.89 -1444692.44 1400000.00 T= 14941.18 K 2026-10-23 16:46:46,726 INFO - step #4 T -1573172.93 -1724608.70 -1648564.23 1800000.00 T= 14926.48 K 2026-10-23 16:46:47,056 INFO - step #5 R -1712311.79 -1724876.97 -1687434.82 1700000.00 T= 14897.07 K 2026-10-23 16:46:47,387 INFO - step #6 T -1949583.36 -1653282.11 -1596301.25 1300000.00 T= 14867.66 K 2026-10-23 16:46:47,718 INFO - step #7 R -2137591.80 -1722370.28 -1615221.52 1200000.00 T= 14838.25 K 2026-10-23 16:46:49,606 INFO - step #8 R -2092092.21 -1674375.74 -1617716.47 1200000.00 T= 14632.38 K 2026-10-23 16:46:50,186 INFO - step #9 T -2180133.81 -1644650.49 -1535483.32 1000000.00 T= 14573.56 K 2026-10-23 16:46:50,524 INFO - step #10 R -2100363.00 -1688604.85 -1511758.16 1100000.00 T= 14544.15 K 2026-10-23 16:46:50,862 INFO - step #11 R -2131076.21 -1605342.64 -1525733.58 1000000.00 T= 14514.74 K 2026-10-23 16:46:51,697 INFO - step #12 R -2179168.67 -1632140.78 -1547027.89 1000000.00 T= 14441.21 K 2026-10-23 16:46:51,914 INFO - step #13 R -2163772.52 -1627989.27 -1535783.24 1000000.00 T= 14426.51 K 2026-10-23 16:46:52,731 INFO - step #14 R -2179903.55 -1631890.48 -1548013.07 1000000.00 T= 14338.28 K 2026-10-23 16:46:53,674 INFO - step #15 R -2172208.07 -1629135.47 -1543072.60 1000000.00 T= 14235.34 K 2026-10-23 16:46:54,550 INFO - step #16 R -2134560.11 -1607091.41 -1527468.70 1000000.00 T= 14161.82 K 2026-10-23 16:46:54,772 INFO - step #17 R -2140952.64 -1607187.83 -1533764.81 1000000.00 T= 14147.11 K 2026-10-23 16:46:54,994 INFO - step #18 R -2138086.96 -1608561.48 -1529525.48 1000000.00 T= 14132.41 K 2026-10-23 16:46:55,566 INFO - step #19 R -2152661.43 -1617253.62 -1535407.82 1000000.00 T= 14073.59 K 2026-10-23 16:46:56,241 INFO - step #20 R -2034582.44 -1652939.61 -1481642.83 1100000.00 T= 14029.47 K 2026-10-23 16:46:57,292 INFO - step #21 T -2147466.69 -1618511.63 -1528955.06 1000000.00 T= 13911.83 K 2026-10-23 16:46:58,573 INFO - step #22 R -2180560.06 -1635027.99 -1545532.08 1000000.00 T= 13764.78 K 2026-10-23 16:47:00,839 INFO - step #23 T -2055205.33 -1597960.69 -1557244.64 1100000.00 T= 13500.09 K 2026-10-23 16:47:01,054 INFO - step #24 R -2036746.48 -1585986.73 -1550759.75 1100000.00 T= 13485.39 K 2026-10-23 16:47:01,266 INFO - step #25 R -2439399.88 -1676670.28 -1562729.60 800000.00 T= 13470.68 K 2026-10-23 16:47:02,996 INFO - step #26 R -2312743.27 -1640146.92 -1572596.35 900000.00 T= 13308.93 K 2026-10-23 16:47:03,690 INFO - step #27 R -2330784.78 -1598776.45 -1532008.32 800000.00 T= 13235.40 K 2026-10-23 16:47:04,521 INFO - step #28 R -2236142.75 -1617483.38 -1518659.37 900000.00 T= 13147.17 K 2026-10-23 16:47:04,736 INFO - step #29 R -2440323.93 -1586076.34 -1554247.59 700000.00 T= 13132.47 K 2026-10-23 16:47:05,313 INFO - step #30 R -2436615.23 -1582991.78 -1553623.45 700000.00 T= 13073.65 K 2026-10-23 16:47:06,235 INFO - step #31 T -2391411.89 -1619378.24 -1572033.66 800000.00 T= 12970.71 K 2026-10-23 16:47:08,838 INFO - step #32 R -2381838.15 -1614847.88 -1566990.28 800000.00 T= 12661.91 K 2026-10-23 16:47:09,650 INFO - step #33 R -2579249.79 -1653233.02 -1626016.77 700000.00 T= 12573.68 K 2026-10-23 16:47:11,436 INFO - step #34 R -2586351.07 -1658224.48 -1628126.59 700000.00 T= 12411.92 K 2026-10-23 16:47:14,924 INFO - step #35 T -2688600.48 -1630864.12 -1557736.36 500000.00 T= 12000.18 K 2026-10-23 16:47:17,394 INFO - step #36 R -2686897.30 -1629114.04 -1557783.27 500000.00 T= 11706.08 K 2026-10-23 16:47:18,934 INFO - step #37 R -2689888.80 -1632152.43 -1557736.36 500000.00 T= 11529.62 K 2026-10-23 16:47:23,893 INFO - step #38 R -2696589.21 -1630898.48 -1565690.74 500000.00 T= 10941.42 K 2026-10-23 16:47:24,702 INFO - step #39 R -2646504.01 -1601209.23 -1545294.78 500000.00 T= 10853.19 K 2026-10-23 16:47:25,043 INFO - step #40 R -2686897.30 -1629114.04 -1557783.27 500000.00 T= 10823.78 K 2026-10-23 16:47:27,284 INFO - step #41 R -2690270.83 -1623707.19 -1566563.64 500000.00 T= 10559.09 K 2026-10-23 16:47:27,497 INFO - step #42 R -2683772.18 -1619462.73 -1564309.45 500000.00 T= 10544.39 K 2026-10-23 16:47:28,673 INFO - step #43 R -2687657.30 -1629874.04 -1557783.27 500000.00 T= 10470.86 K 2026-10-23 16:47:29,012 INFO - step #44 R -2545283.67 -1603529.47 -1541754.20 600000.00 T= 10441.45 K 2026-10-23 16:47:30,917 INFO - step #45 R -2682098.94 -1628832.48 -1553266.46 500000.00 T= 10220.88 K 2026-10-23 16:47:32,216 INFO - step #46 R -2676257.18 -1622712.34 -1553544.84 500000.00 T= 10073.83 K 2026-10-23 16:47:35,831 INFO - step #47 R -2686588.83 -1624803.10 -1561785.72 500000.00 T= 9647.38 K 2026-10-23 16:47:36,648 INFO - step #48 R -2686588.83 -1624803.10 -1561785.72 500000.00 T= 9559.15 K 2026-10-23 16:47:40,732 INFO - step #49 R -2691399.66 -1626992.89 -1564406.78 500000.00 T= 9073.89 K 2026-10-23 16:47:41,069 INFO - step #50 R -2691399.66 -1626992.89 -1564406.78 500000.00 T= 9044.48 K 2026-10-23 16:47:41,640 INFO - step #51 R -2667684.70 -1621048.50 -1546636.20 500000.00 T= 8985.66 K 2026-10-23 16:47:41,855 INFO - step #52 R -2671126.03 -1621103.97 -1550022.06 500000.00 T= 8970.95 K 2026-10-23 16:47:43,513 INFO - step #53 R -2669843.51 -1616068.26 -1553775.25 500000.00 T= 8779.79 K 2026-10-23 16:47:47,235 INFO - step #54 R -2689224.00 -1627065.23 -1562158.76 500000.00 T= 8412.16 K 2026-10-23 16:47:54,642 INFO - step #55 R -2678000.50 -1620648.01 -1557352.49 500000.00 T= 7529.86 K 2026-10-23 16:47:55,964 INFO - step #56 R -2676925.35 -1619135.83 -1557789.52 500000.00 T= 7382.81 K 2026-10-23 16:48:10,335 INFO - step #57 R -2652359.70 -1608592.35 -1543767.36 500000.00 T= 5662.33 K 2026-10-23 16:48:12,843 INFO - step #58 R -2665121.93 -1617074.12 -1548047.81 500000.00 T= 5368.23 K 2026-10-23 16:48:14,845 INFO - step #59 R -2678000.50 -1620648.01 -1557352.49 500000.00 T= 5132.95 K 2026-10-23 16:48:15,886 INFO - step #60 R -2666622.99 -1617726.88 -1548896.11 500000.00 T= 5015.31 K 2026-10-23 16:48:19,118 INFO - step #61 R -2665121.93 -1617074.12 -1548047.81 500000.00 T= 4632.98 K 2026-10-23 16:48:19,566 INFO - step #62 R -2668767.16 -1618887.84 -1549879.32 500000.00 T= 4588.86 K 2026-10-23 16:48:21,073 INFO - step #63 R -2669587.02 -1619707.70 -1549879.32 500000.00 T= 4412.40 K 2026-10-23 16:48:22,461 INFO - step #64 R -2668253.30 -1613873.15 -1554380.14 500000.00 T= 4250.65 K 2026-10-23 16:48:24,590 INFO - step #65 R -2703614.13 -1639520.35 -1564093.79 500000.00 T= 4000.66 K 2026-10-23 16:48:30,421 INFO - step #66 R -2687800.23 -1629874.04 -1557926.19 500000.00 T= 3309.53 K 2026-10-23 16:48:31,512 INFO - step #67 R -2687908.06 -1629765.90 -1558142.16 500000.00 T= 3280.12 K 2026-10-23 16:48:32,811 INFO - step #68 R -2653608.49 -1606877.97 -1546730.52 500000.00 T= 3133.07 K 2026-10-23 16:48:33,264 INFO - step #69 R -2654814.79 -1607762.03 -1547052.76 500000.00 T= 3088.95 K 2026-10-23 16:48:35,062 INFO - step #70 R -2661119.68 -1611309.41 -1549810.27 500000.00 T= 2883.08 K 2026-10-23 16:48:35,647 INFO - step #71 R -2666769.61 -1611309.41 -1555460.19 500000.00 T= 2824.26 K 2026-10-23 16:48:40,727 INFO - step #72 R -2659306.08 -1608762.79 -1550543.29 500000.00 T= 2221.36 K 2026-10-23 16:48:41,428 INFO - step #73 R -2661824.77 -1611339.58 -1550485.19 500000.00 T= 2147.83 K 2026-10-23 16:48:44,624 INFO - step #74 R -2652631.27 -1607721.35 -1544909.92 500000.00 T= 1765.50 K 2026-10-23 16:48:45,833 INFO - step #75 R -2652363.63 -1611868.90 -1540494.73 500000.00 T= 1633.16 K 2026-10-23 16:48:46,662 INFO - step #76 R -2671183.46 -1616465.43 -1554718.03 500000.00 T= 1544.93 K 2026-10-23 16:48:47,382 INFO - step #77 R -2658167.77 -1612692.74 -1545475.04 500000.00 T= 1471.40 K 2026-10-23 16:48:49,832 INFO - step #78 R -2672376.18 -1616836.33 -1555539.86 500000.00 T= 1192.01 K 2026-10-23 16:48:53,544 INFO - step #79 R -2658167.77 -1612692.74 -1545475.04 500000.00 T= 765.56 K 2026-10-23 16:48:53,774 INFO - step #80 R -2660050.29 -1609539.29 -1550511.00 500000.00 T= 750.86 K 2026-10-23 16:48:54,716 INFO - step #81 R -2673447.52 -1622059.59 -1551387.93 500000.00 T= 647.92 K 2026-10-23 16:48:59,534 INFO - save short traj 2026-10-23 16:48:59,660 INFO - save best.pdb 2026-10-23 16:48:59,683 INFO - save plot e_step.png 2026-10-23 16:49:00,079 INFO - done