2026-07-26 13:39:29,009 INFO - start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 13:39:29,501 INFO - step #1 R -1946473.65 -1894914.96 -1651558.69 1600000.00 T= 15000.00 K 2026-07-26 13:39:29,707 INFO - step #2 T -2228033.21 -1915660.90 -1712372.31 1400000.00 T= 14970.59 K 2026-07-26 13:39:30,232 INFO - step #3 R -2203372.24 -1903802.16 -1699570.09 1400000.00 T= 14882.36 K 2026-07-26 13:39:30,438 INFO - step #4 T -2377304.14 -1897415.91 -1679888.23 1200000.00 T= 14852.95 K 2026-07-26 13:39:30,723 INFO - step #5 R -2139354.93 -1799567.19 -1639787.73 1300000.00 T= 14808.84 K 2026-07-26 13:39:30,930 INFO - step #6 T -2239117.87 -1768045.79 -1571072.07 1100000.00 T= 14779.43 K 2026-07-26 13:39:31,498 INFO - step #7 T -2440481.66 -1752194.33 -1488287.33 800000.00 T= 14691.20 K 2026-07-26 13:39:31,861 INFO - step #8 T -2695526.68 -1816930.88 -1578595.80 700000.00 T= 14632.38 K 2026-07-26 13:39:34,617 INFO - 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step #29 R -2147101.96 -1756585.34 -1490516.62 1100000.00 T= 9970.89 K 2026-07-26 13:40:00,221 INFO - step #30 R -2117737.59 -1758730.33 -1559007.26 1200000.00 T= 9779.73 K 2026-07-26 13:40:00,432 INFO - step #31 R -2648521.39 -1974418.73 -1674102.65 1000000.00 T= 9750.32 K 2026-07-26 13:40:01,371 INFO - step #32 T -2441055.45 -1954461.24 -1686594.21 1200000.00 T= 9588.56 K 2026-07-26 13:40:02,317 INFO - step #33 R -2201703.70 -2001591.88 -1700111.82 1500000.00 T= 9426.81 K 2026-07-26 13:40:02,634 INFO - step #34 T -2262877.83 -1872557.36 -1590320.47 1200000.00 T= 9382.69 K 2026-07-26 13:40:02,980 INFO - step #35 R -2230645.48 -1851610.42 -1579035.06 1200000.00 T= 9367.99 K 2026-07-26 13:40:03,278 INFO - step #36 R -2294838.89 -1819694.90 -1575143.99 1100000.00 T= 9323.87 K 2026-07-26 13:40:04,389 INFO - step #37 T -2388116.07 -1929830.55 -1658285.52 1200000.00 T= 9132.71 K 2026-07-26 13:40:04,601 INFO - step #38 R -2377025.50 -1904527.63 -1672497.87 1200000.00 T= 9103.30 K 2026-07-26 13:40:05,311 INFO - step #39 R -2392532.77 -1912655.10 -1679877.68 1200000.00 T= 8985.66 K 2026-07-26 13:40:05,441 INFO - step #40 R -2418464.08 -1922727.29 -1695736.79 1200000.00 T= 8970.95 K 2026-07-26 13:40:06,230 INFO - step #41 R -2364290.59 -1901971.38 -1662319.21 1200000.00 T= 8838.61 K 2026-07-26 13:40:06,534 INFO - step #42 R -2385840.11 -1914521.98 -1671318.13 1200000.00 T= 8794.49 K 2026-07-26 13:40:07,659 INFO - step #43 R -2382271.57 -1924099.80 -1658171.76 1200000.00 T= 8647.44 K 2026-07-26 13:40:08,283 INFO - step #44 R -2357292.73 -1963546.04 -1693746.69 1300000.00 T= 8544.51 K 2026-07-26 13:40:08,422 INFO - step #45 R -2436054.43 -1953192.10 -1682862.33 1200000.00 T= 8529.80 K 2026-07-26 13:40:09,046 INFO - step #46 R -2432123.39 -1944871.21 -1687252.17 1200000.00 T= 8426.87 K 2026-07-26 13:40:13,086 INFO - step #47 R -2479987.54 -1980839.35 -1699148.19 1200000.00 T= 7706.32 K 2026-07-26 13:40:18,529 INFO - step #48 R -2477973.96 -1974097.42 -1703876.54 1200000.00 T= 6735.79 K 2026-07-26 13:40:18,829 INFO - 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step #59 R -2943547.35 -1903064.55 -1640482.80 600000.00 T= 5088.83 K 2026-07-26 13:40:31,304 INFO - step #60 R -2899758.42 -1897255.73 -1602502.70 600000.00 T= 4721.21 K 2026-07-26 13:40:31,603 INFO - step #61 R -2951746.52 -1907105.35 -1644641.17 600000.00 T= 4677.09 K 2026-07-26 13:40:33,292 INFO - step #62 R -2957226.62 -1910934.39 -1646292.23 600000.00 T= 4382.99 K 2026-07-26 13:40:34,067 INFO - step #63 R -2951999.28 -1909111.17 -1642888.11 600000.00 T= 4250.65 K 2026-07-26 13:40:34,441 INFO - step #64 R -2951272.23 -1910589.48 -1640682.75 600000.00 T= 4191.83 K 2026-07-26 13:40:35,544 INFO - step #65 R -2925654.20 -1913946.92 -1611707.28 600000.00 T= 4000.66 K 2026-07-26 13:40:36,476 INFO - step #66 R -2874904.95 -1880309.89 -1594595.06 600000.00 T= 3838.91 K 2026-07-26 13:40:37,905 INFO - step #67 R -2930818.94 -1918085.88 -1612733.07 600000.00 T= 3588.92 K 2026-07-26 13:40:38,924 INFO - step #68 R -2929734.55 -1894650.43 -1635084.12 600000.00 T= 3412.46 K 2026-07-26 13:40:42,623 INFO - step #69 R -2917380.65 -1888845.00 -1628535.65 600000.00 T= 2750.74 K 2026-07-26 13:40:43,429 INFO - step #70 R -2890712.25 -1897456.85 -1593255.40 600000.00 T= 2691.92 K 2026-07-26 13:40:43,560 INFO - step #71 R -2873896.14 -1871372.95 -1602523.19 600000.00 T= 2677.21 K 2026-07-26 13:40:43,692 INFO - step #72 R -2891691.95 -1880485.44 -1611206.50 600000.00 T= 2662.51 K 2026-07-26 13:40:44,483 INFO - step #73 R -2924177.54 -1913364.46 -1610813.09 600000.00 T= 2530.16 K 2026-07-26 13:40:44,956 INFO - step #74 R -2964264.86 -1936219.54 -1628045.32 600000.00 T= 2456.64 K 2026-07-26 13:40:45,761 INFO - step #75 R -2975976.48 -1941214.72 -1634761.75 600000.00 T= 2324.29 K 2026-07-26 13:40:48,210 INFO - step #76 R -2966884.55 -1937096.90 -1629787.65 600000.00 T= 1897.85 K 2026-07-26 13:40:49,802 INFO - step #77 R -2960755.50 -1937470.00 -1623285.50 600000.00 T= 1618.45 K 2026-07-26 13:40:51,738 INFO - step #78 R -2951682.24 -1910914.61 -1640767.63 600000.00 T= 1280.24 K 2026-07-26 13:40:55,409 INFO - step #79 R -2939620.92 -1900429.57 -1639191.35 600000.00 T= 618.51 K 2026-07-26 13:40:58,114 INFO - save short traj 2026-07-26 13:40:58,178 INFO - save best.pdb 2026-07-26 13:40:58,202 INFO - save plot e_step.png 2026-07-26 13:40:59,133 INFO - done 2026-07-26 13:40:59,885 INFO - start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_17062/na-prot_17062.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 13:41:00,535 INFO - step #1 T -2182488.67 -1826984.14 -1655504.53 1300000.00 T= 14970.59 K 2026-07-26 13:41:01,133 INFO - step #2 T -2204405.35 -1823987.70 -1580417.65 1200000.00 T= 14867.66 K 2026-07-26 13:41:01,583 INFO - step #3 R -2163199.09 -1804611.93 -1558587.16 1200000.00 T= 14794.13 K 2026-07-26 13:41:01,792 INFO - step #4 R -2187785.85 -1810752.06 -1577033.79 1200000.00 T= 14764.72 K 2026-07-26 13:41:01,926 INFO - step #5 T -2180672.63 -1848315.78 -1632356.85 1300000.00 T= 14750.02 K 2026-07-26 13:41:02,056 INFO - step #6 R -2292080.49 -1861640.05 -1630440.44 1200000.00 T= 14735.31 K 2026-07-26 13:41:02,327 INFO - step #7 R -2288455.42 -1857973.85 -1630481.57 1200000.00 T= 14705.90 K 2026-07-26 13:41:02,725 INFO - step #8 T -2308849.32 -1863223.49 -1645625.83 1200000.00 T= 14647.08 K 2026-07-26 13:41:03,093 INFO - step #9 R -2320493.90 -1871161.26 -1649332.64 1200000.00 T= 14588.26 K 2026-07-26 13:41:04,168 INFO - step #10 R -2191919.74 -1792389.82 -1599529.92 1200000.00 T= 14397.10 K 2026-07-26 13:41:04,531 INFO - step #11 T -2150346.10 -1833694.18 -1616651.91 1300000.00 T= 14338.28 K 2026-07-26 13:41:05,858 INFO - step #12 T -2051081.64 -1808392.49 -1642689.15 1400000.00 T= 14117.70 K 2026-07-26 13:41:06,154 INFO - step #13 T -1980490.63 -1725313.93 -1555176.70 1300000.00 T= 14073.59 K 2026-07-26 13:41:06,286 INFO - step #14 T -1954465.57 -1600152.73 -1454312.84 1100000.00 T= 14058.88 K 2026-07-26 13:41:06,575 INFO - step #15 R -2401116.75 -1675662.91 -1525453.84 800000.00 T= 14014.77 K 2026-07-26 13:41:06,781 INFO - 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step #36 R -2450615.89 -1735683.66 -1514932.23 800000.00 T= 11382.57 K 2026-07-26 13:41:23,256 INFO - step #37 T -2285599.56 -1584959.58 -1400639.98 700000.00 T= 11264.93 K 2026-07-26 13:41:23,622 INFO - step #38 R -2315591.50 -1591576.64 -1424014.86 700000.00 T= 11206.11 K 2026-07-26 13:41:23,830 INFO - step #39 T -2569389.35 -1644446.77 -1424942.58 500000.00 T= 11176.70 K 2026-07-26 13:41:24,942 INFO - step #40 T -2503625.16 -1629819.88 -1473805.28 600000.00 T= 10985.54 K 2026-07-26 13:41:25,155 INFO - step #41 T -2411723.73 -1589527.26 -1422196.47 600000.00 T= 10956.13 K 2026-07-26 13:41:25,776 INFO - step #42 R -2506641.85 -1649599.15 -1457042.70 600000.00 T= 10897.31 K 2026-07-26 13:41:26,245 INFO - step #43 R -2507269.90 -1646451.38 -1460818.51 600000.00 T= 10823.78 K 2026-07-26 13:41:26,376 INFO - step #44 R -2475663.99 -1628039.84 -1447624.15 600000.00 T= 10809.08 K 2026-07-26 13:41:26,756 INFO - step #45 R -2468750.60 -1613892.03 -1454858.58 600000.00 T= 10750.26 K 2026-07-26 13:41:27,288 INFO - 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step #56 R -2463058.32 -1615821.25 -1447237.08 600000.00 T= 9426.81 K 2026-07-26 13:41:36,003 INFO - step #57 T -2574555.70 -1653593.38 -1520962.32 600000.00 T= 9176.82 K 2026-07-26 13:41:36,667 INFO - step #58 R -2508290.43 -1633161.08 -1475129.35 600000.00 T= 9059.18 K 2026-07-26 13:41:37,491 INFO - step #59 R -2507433.06 -1639515.32 -1467917.74 600000.00 T= 8912.13 K 2026-07-26 13:41:37,619 INFO - step #60 R -2510351.35 -1631110.77 -1479240.58 600000.00 T= 8897.43 K 2026-07-26 13:41:38,924 INFO - step #61 R -2529905.31 -1687229.62 -1542675.69 700000.00 T= 8735.67 K 2026-07-26 13:41:42,762 INFO - step #62 R -2554302.41 -1651545.09 -1502757.31 600000.00 T= 8044.54 K 2026-07-26 13:41:43,829 INFO - step #63 R -2613153.90 -1671475.96 -1541677.95 600000.00 T= 7868.08 K 2026-07-26 13:41:47,699 INFO - step #64 R -2534929.45 -1642728.11 -1492201.34 600000.00 T= 7176.94 K 2026-07-26 13:41:50,105 INFO - step #65 R -2530606.05 -1691484.38 -1539121.67 700000.00 T= 6735.79 K 2026-07-26 13:41:50,638 INFO - step #66 R -2618186.30 -1673655.86 -1544530.45 600000.00 T= 6647.56 K 2026-07-26 13:41:51,578 INFO - step #67 R -2553004.57 -1650247.26 -1502757.31 600000.00 T= 6485.81 K 2026-07-26 13:41:52,900 INFO - step #68 R -2524927.58 -1632293.70 -1492633.88 600000.00 T= 6250.53 K 2026-07-26 13:41:53,044 INFO - step #69 R -2539596.77 -1637762.57 -1501834.20 600000.00 T= 6235.82 K 2026-07-26 13:41:54,280 INFO - step #70 R -2529582.11 -1655136.66 -1474445.45 600000.00 T= 6103.48 K 2026-07-26 13:41:57,069 INFO - step #71 T -2533788.64 -1654338.09 -1479450.56 600000.00 T= 5603.51 K 2026-07-26 13:41:57,854 INFO - step #72 R -2526448.53 -1649806.38 -1476642.15 600000.00 T= 5471.16 K 2026-07-26 13:41:59,273 INFO - step #73 R -2531284.06 -1653074.58 -1478209.48 600000.00 T= 5221.18 K 2026-07-26 13:42:04,276 INFO - step #74 R -2524021.49 -1649967.30 -1474054.19 600000.00 T= 4309.47 K 2026-07-26 13:42:04,482 INFO - step #75 R -2522811.17 -1648407.28 -1474403.89 600000.00 T= 4280.06 K 2026-07-26 13:42:05,074 INFO - step #76 R -2420650.44 -1649232.05 -1471418.38 700000.00 T= 4177.12 K 2026-07-26 13:42:05,735 INFO - step #77 R -2518072.96 -1644194.03 -1473878.93 600000.00 T= 4059.48 K 2026-07-26 13:42:06,963 INFO - step #78 R -2524702.66 -1647032.89 -1477669.77 600000.00 T= 3838.91 K 2026-07-26 13:42:07,099 INFO - step #79 R -2495432.04 -1625905.90 -1469526.14 600000.00 T= 3824.20 K 2026-07-26 13:42:07,610 INFO - step #80 R -2479155.23 -1624275.79 -1454879.44 600000.00 T= 3735.97 K 2026-07-26 13:42:10,030 INFO - step #81 R -2467869.23 -1622880.77 -1444988.46 600000.00 T= 3383.05 K 2026-07-26 13:42:11,043 INFO - step #82 R -2495051.42 -1625525.29 -1469526.14 600000.00 T= 3206.59 K 2026-07-26 13:42:15,624 INFO - step #83 R -2548188.70 -1661358.25 -1486830.44 600000.00 T= 2368.41 K 2026-07-26 13:42:20,177 INFO - step #84 R -2540825.63 -1658753.22 -1482072.41 600000.00 T= 1530.22 K 2026-07-26 13:42:22,638 INFO - step #85 R -2541853.48 -1659781.08 -1482072.41 600000.00 T= 1074.37 K 2026-07-26 13:42:23,078 INFO - step #86 R -2545735.82 -1659585.32 -1486150.50 600000.00 T= 1000.84 K 2026-07-26 13:42:24,136 INFO - step #87 R -2550677.92 -1658204.82 -1492473.10 600000.00 T= 809.68 K 2026-07-26 13:42:27,860 INFO - save short traj 2026-07-26 13:42:27,940 INFO - save best.pdb 2026-07-26 13:42:27,973 INFO - save plot e_step.png 2026-07-26 13:42:28,395 INFO - done