2026-09-28 15:55:45,584 INFO - start - parameters: File name /home/rpdock/web/media/jobs/9af8942e-5c0d-4581-a9a4-b854422d5dfe//ref_struc/prot-na_5555/prot-na_5555.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 15:55:46,757 INFO - step #1 R -1218694.37 -1954858.36 -1663836.01 2400000.00 T= 15000.00 K 2026-09-28 15:55:47,364 INFO - step #2 T -1326666.03 -1836921.72 -1589744.30 2100000.00 T= 14900.31 K 2026-09-28 15:55:48,119 INFO - step #3 R -1327505.31 -1837926.88 -1589578.43 2100000.00 T= 14750.76 K 2026-09-28 15:55:48,465 INFO - step #4 T -1405800.57 -1775891.52 -1529909.05 1900000.00 T= 14700.92 K 2026-09-28 15:55:49,929 INFO - step #5 R -1405750.40 -1775891.52 -1529858.88 1900000.00 T= 14401.83 K 2026-09-28 15:55:51,085 INFO - step #6 T -1394829.44 -1799104.09 -1595725.35 2000000.00 T= 14152.59 K 2026-09-28 15:55:51,650 INFO - step #7 T -1448740.18 -1665821.44 -1482918.74 1700000.00 T= 14052.90 K 2026-09-28 15:55:52,340 INFO - step #8 T -1460108.03 -1670369.08 -1489738.95 1700000.00 T= 13953.20 K 2026-09-28 15:55:52,887 INFO - step #9 R -1579614.02 -1703317.32 -1476296.70 1600000.00 T= 13853.51 K 2026-09-28 15:55:53,631 INFO - step #10 R -1633315.19 -1712223.86 -1521091.33 1600000.00 T= 13753.81 K 2026-09-28 15:55:54,574 INFO - step #11 R -1531645.84 -1699496.30 -1532149.54 1700000.00 T= 13554.42 K 2026-09-28 15:55:55,133 INFO - step #12 R -1490065.03 -1673696.52 -1516368.51 1700000.00 T= 13454.73 K 2026-09-28 15:55:55,735 INFO - step #13 T -1246246.90 -1597449.95 -1448796.95 1800000.00 T= 13404.88 K 2026-09-28 15:55:56,278 INFO - step #14 R -1722419.81 -1635997.23 -1486422.58 1400000.00 T= 13305.19 K 2026-09-28 15:55:57,215 INFO - step #15 R -1704389.49 -1618799.89 -1485589.60 1400000.00 T= 13105.80 K 2026-09-28 15:56:00,231 INFO - step #16 R -1716728.57 -1642677.21 -1474051.36 1400000.00 T= 12407.93 K 2026-09-28 15:56:01,104 INFO - step #17 R -1708369.87 -1644236.77 -1464133.11 1400000.00 T= 12308.24 K 2026-09-28 15:56:02,254 INFO - step #18 R -1740919.51 -1653172.30 -1487747.21 1400000.00 T= 12059.00 K 2026-09-28 15:56:04,220 INFO - step #19 R -1726375.80 -1651917.88 -1474457.92 1400000.00 T= 11610.37 K 2026-09-28 15:56:05,393 INFO - step #20 R -1667496.55 -1614720.91 -1452775.64 1400000.00 T= 11361.14 K 2026-09-28 15:56:06,162 INFO - step #21 T -1691826.70 -1695058.89 -1496767.81 1500000.00 T= 11211.59 K 2026-09-28 15:56:09,327 INFO - step #22 T -1768855.31 -1680793.71 -1488061.59 1400000.00 T= 10563.58 K 2026-09-28 15:56:11,850 INFO - step #23 T -1522873.22 -1827138.74 -1595734.47 1900000.00 T= 9965.41 K 2026-09-28 15:56:12,980 INFO - step #24 R -1479396.68 -1822854.83 -1556541.85 1900000.00 T= 9716.17 K 2026-09-28 15:56:13,325 INFO - step #25 T -1607047.73 -1883091.17 -1623956.56 1900000.00 T= 9666.32 K 2026-09-28 15:56:14,662 INFO - step #26 T -1777959.16 -1999688.22 -1678270.94 1900000.00 T= 9367.24 K 2026-09-28 15:56:15,385 INFO - step #27 R -2012279.71 -1955059.54 -1657220.17 1600000.00 T= 9217.69 K 2026-09-28 15:56:16,834 INFO - step #28 R -2073773.59 -1903607.28 -1670166.31 1500000.00 T= 9018.31 K 2026-09-28 15:56:17,173 INFO - step #29 R -2169112.23 -1894243.29 -1674868.94 1400000.00 T= 8968.46 K 2026-09-28 15:56:17,565 INFO - step #30 R -2060310.69 -1890231.80 -1670078.90 1500000.00 T= 8918.61 K 2026-09-28 15:56:18,282 INFO - step #31 R -2187585.39 -1900794.38 -1686791.00 1400000.00 T= 8769.07 K 2026-09-28 15:56:19,203 INFO - step #32 R -2181687.56 -1899050.79 -1682636.77 1400000.00 T= 8569.68 K 2026-09-28 15:56:20,122 INFO - step #33 R -2181687.56 -1899050.79 -1682636.77 1400000.00 T= 8370.29 K 2026-09-28 15:56:20,845 INFO - step #34 T -2369685.43 -1961861.10 -1707824.33 1300000.00 T= 8220.75 K 2026-09-28 15:56:22,246 INFO - step #35 R -2523428.30 -1871892.63 -1651535.67 1000000.00 T= 8071.20 K 2026-09-28 15:56:24,541 INFO - step #36 R -2499641.52 -1856642.81 -1642998.71 1000000.00 T= 7522.88 K 2026-09-28 15:56:30,545 INFO - step #37 R -2536462.05 -1871112.40 -1665349.65 1000000.00 T= 6027.46 K 2026-09-28 15:56:32,997 INFO - step #38 R -2536462.05 -1871112.40 -1665349.65 1000000.00 T= 5429.29 K 2026-09-28 15:56:34,299 INFO - step #39 R -2548601.54 -1876097.83 -1672503.71 1000000.00 T= 5130.20 K 2026-09-28 15:56:35,823 INFO - step #40 R -2537464.72 -1875414.81 -1662049.91 1000000.00 T= 4781.27 K 2026-09-28 15:56:37,704 INFO - step #41 R -2534050.96 -1875714.31 -1658336.65 1000000.00 T= 4332.64 K 2026-09-28 15:56:39,215 INFO - step #42 T -2541796.43 -2204528.05 -1937268.38 1600000.00 T= 3983.71 K 2026-09-28 15:56:43,449 INFO - step #43 R -2678811.12 -2307476.70 -1971334.43 1600000.00 T= 2986.76 K 2026-09-28 15:56:55,798 INFO - step #44 R -2678920.39 -2313004.96 -1965915.43 1600000.00 T= 344.85 K 2026-09-28 15:56:57,354 INFO - save short traj 2026-09-28 15:56:57,603 INFO - save best.pdb 2026-09-28 15:56:57,626 INFO - save plot e_step.png 2026-09-28 15:56:58,051 INFO - done 2026-09-28 15:56:59,234 INFO - start - parameters: File name /home/rpdock/web/media/jobs/9af8942e-5c0d-4581-a9a4-b854422d5dfe//ref_struc/prot-na_5555/prot-na_5555.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 15:57:00,963 INFO - step #1 R -1019822.49 -1902614.67 -1617207.83 2500000.00 T= 14850.46 K 2026-09-28 15:57:02,229 INFO - step #2 R -992843.15 -1922940.64 -1669902.51 2600000.00 T= 14601.22 K 2026-09-28 15:57:02,966 INFO - step #3 T -2023644.31 -1803342.02 -1620302.29 1400000.00 T= 14451.68 K 2026-09-28 15:57:04,751 INFO - step #4 R -2109489.81 -1853676.96 -1655812.85 1400000.00 T= 14052.90 K 2026-09-28 15:57:06,200 INFO - step #5 T -2237376.20 -1928202.36 -1709173.83 1400000.00 T= 13753.81 K 2026-09-28 15:57:06,946 INFO - step #6 R -2209390.79 -1905486.13 -1703904.66 1400000.00 T= 13604.27 K 2026-09-28 15:57:08,614 INFO - step #7 R -2620641.33 -1912223.04 -1708418.30 1000000.00 T= 13255.34 K 2026-09-28 15:57:12,405 INFO - step #8 R -2223749.70 -1921363.68 -1702386.02 1400000.00 T= 12358.08 K 2026-09-28 15:57:12,954 INFO - step #9 R -2623137.82 -1907183.96 -1715953.86 1000000.00 T= 12258.39 K 2026-09-28 15:57:14,313 INFO - step #10 R -2636307.04 -1925379.33 -1710927.71 1000000.00 T= 12009.15 K 2026-09-28 15:57:14,884 INFO - step #11 R -2483079.40 -2018288.49 -1764790.92 1300000.00 T= 11909.46 K 2026-09-28 15:57:15,844 INFO - step #12 R -2475032.98 -2014158.10 -1760874.88 1300000.00 T= 11710.07 K 2026-09-28 15:57:17,072 INFO - step #13 R -2504000.67 -2010651.38 -1793349.29 1300000.00 T= 11510.68 K 2026-09-28 15:57:18,016 INFO - step #14 T -2530828.44 -1908381.89 -1722446.55 1100000.00 T= 11311.29 K 2026-09-28 15:57:19,360 INFO - step #15 R -2558668.14 -1886174.40 -1672493.74 1000000.00 T= 11012.20 K 2026-09-28 15:57:20,313 INFO - step #16 R -2574346.22 -1894549.06 -1679797.16 1000000.00 T= 10812.81 K 2026-09-28 15:57:20,960 INFO - step #17 R -2605949.41 -1912281.90 -1693667.51 1000000.00 T= 10762.97 K 2026-09-28 15:57:22,715 INFO - step #18 R -2056648.60 -1829280.71 -1627367.89 1400000.00 T= 10364.19 K 2026-09-28 15:57:23,862 INFO - step #19 T -2095253.65 -1861233.91 -1634019.74 1400000.00 T= 10114.95 K 2026-09-28 15:57:24,214 INFO - step #20 R -2342244.76 -1930071.29 -1712173.47 1300000.00 T= 10065.10 K 2026-09-28 15:57:24,963 INFO - step #21 R -2345362.30 -1932639.33 -1712722.97 1300000.00 T= 10015.25 K 2026-09-28 15:57:25,534 INFO - step #22 R -2353139.44 -1939689.11 -1713450.33 1300000.00 T= 9915.56 K 2026-09-28 15:57:25,881 INFO - step #23 T -2742832.40 -1887496.53 -1655335.87 800000.00 T= 9865.71 K 2026-09-28 15:57:26,231 INFO - step #24 R -2722143.95 -1882370.81 -1639773.15 800000.00 T= 9815.86 K 2026-09-28 15:57:27,627 INFO - step #25 T -2638415.47 -2201982.46 -1936433.02 1500000.00 T= 9516.78 K 2026-09-28 15:57:30,881 INFO - step #26 R -2731027.25 -2254879.89 -1976147.35 1500000.00 T= 8769.07 K 2026-09-28 15:57:35,282 INFO - step #27 R -2891059.72 -2293325.68 -1997734.04 1400000.00 T= 7871.81 K 2026-09-28 15:57:37,730 INFO - step #28 R -2981163.61 -2341669.46 -2039494.15 1400000.00 T= 7323.49 K 2026-09-28 15:57:40,956 INFO - step #29 T -2781625.28 -2172418.31 -1909206.98 1300000.00 T= 6575.78 K 2026-09-28 15:57:42,386 INFO - step #30 R -2777783.20 -2168643.45 -1909139.75 1300000.00 T= 6276.69 K 2026-09-28 15:57:44,802 INFO - step #31 T -2762701.29 -1894719.42 -1667981.87 800000.00 T= 5728.37 K 2026-09-28 15:57:46,166 INFO - step #32 R -2760046.52 -1869219.50 -1690827.02 800000.00 T= 5429.29 K 2026-09-28 15:57:46,920 INFO - step #33 R -2769081.27 -1879975.40 -1689105.87 800000.00 T= 5279.75 K 2026-09-28 15:57:48,752 INFO - step #34 R -2818964.42 -1905042.87 -1713921.55 800000.00 T= 5030.51 K 2026-09-28 15:57:49,104 INFO - step #35 T -2840314.59 -1965834.32 -1774480.27 900000.00 T= 4980.66 K 2026-09-28 15:57:50,073 INFO - step #36 T -3177590.85 -2362586.74 -2115004.11 1300000.00 T= 4781.27 K 2026-09-28 15:58:02,332 INFO - step #37 R -3198104.92 -2366679.67 -2131425.26 1300000.00 T= 1890.12 K 2026-09-28 15:58:08,536 INFO - step #38 R -3208900.89 -2371910.91 -2136989.98 1300000.00 T= 444.54 K 2026-09-28 15:58:10,292 INFO - save short traj 2026-09-28 15:58:10,494 INFO - save best.pdb 2026-09-28 15:58:10,517 INFO - save plot e_step.png 2026-09-28 15:58:10,907 INFO - done