2026-07-26 19:26:02,475 INFO - start - parameters: File name /home/rpdock/web/media/jobs/22d2d6a7-5d68-4e34-b967-3f99034261e4//ref_struc/na-prot_1490/na-prot_1490.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 19:26:03,131 INFO - step #1 T -2536456.59 -1891755.72 -1744700.87 1100000.00 T= 14985.30 K 2026-07-26 19:26:03,614 INFO - step #2 T -2687002.40 -1759054.20 -1627948.20 700000.00 T= 14911.77 K 2026-07-26 19:26:03,829 INFO - step #3 T -2703702.85 -1725717.97 -1577984.88 600000.00 T= 14882.36 K 2026-07-26 19:26:04,538 INFO - step #4 T -2734007.78 -1765848.03 -1668159.75 700000.00 T= 14764.72 K 2026-07-26 19:26:04,672 INFO - step #5 R -3006541.24 -1946849.76 -1759691.48 700000.00 T= 14750.02 K 2026-07-26 19:26:04,938 INFO - step #6 R -3010077.85 -1942589.21 -1767488.64 700000.00 T= 14720.61 K 2026-07-26 19:26:05,157 INFO - step #7 R -3017337.12 -2110379.03 -1906958.09 1000000.00 T= 14691.20 K 2026-07-26 19:26:05,805 INFO - step #8 R -2804131.17 -2012317.49 -1791813.68 1000000.00 T= 14588.26 K 2026-07-26 19:26:05,940 INFO - 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step #44 T -2813087.53 -2231604.96 -2081482.57 1500000.00 T= 11956.07 K 2026-07-26 19:28:02,519 INFO - step #45 T -3003319.60 -2202190.95 -2001128.65 1200000.00 T= 11779.61 K 2026-07-26 19:28:03,092 INFO - step #46 R -2998416.60 -2203026.59 -1995390.01 1200000.00 T= 11691.38 K 2026-07-26 19:28:04,508 INFO - step #47 R -3042941.82 -2219083.34 -2023858.48 1200000.00 T= 11514.92 K 2026-07-26 19:28:05,092 INFO - step #48 R -3000526.89 -2209581.35 -1990945.54 1200000.00 T= 11426.69 K 2026-07-26 19:28:05,404 INFO - step #49 R -2997339.75 -2198937.30 -1998402.44 1200000.00 T= 11382.57 K 2026-07-26 19:28:05,997 INFO - step #50 T -3184772.23 -1975133.01 -1809639.22 600000.00 T= 11294.34 K 2026-07-26 19:28:07,127 INFO - step #51 R -3123822.11 -2012028.35 -1811793.76 700000.00 T= 11103.18 K 2026-07-26 19:28:07,433 INFO - step #52 R -3208633.43 -1976341.03 -1832292.39 600000.00 T= 11059.06 K 2026-07-26 19:28:07,651 INFO - step #53 R -3202379.42 -2001839.89 -1800539.53 600000.00 T= 11029.65 K 2026-07-26 19:28:08,460 INFO - step #54 R -3177379.29 -1971096.65 -1806282.64 600000.00 T= 10912.01 K 2026-07-26 19:28:08,679 INFO - step #55 R -3174847.11 -1974489.38 -1800357.73 600000.00 T= 10882.60 K 2026-07-26 19:28:08,952 INFO - step #56 R -3198781.86 -2006615.73 -1792166.13 600000.00 T= 10853.19 K 2026-07-26 19:28:12,312 INFO - step #57 R -3146332.62 -2013942.90 -1832389.72 700000.00 T= 10353.22 K 2026-07-26 19:28:12,975 INFO - step #58 R -3114813.39 -2014937.15 -1799876.24 700000.00 T= 10250.29 K 2026-07-26 19:28:13,196 INFO - step #59 R -3096003.71 -2002081.04 -1793922.67 700000.00 T= 10220.88 K 2026-07-26 19:28:13,679 INFO - step #60 R -3170229.09 -1974946.85 -1795282.24 600000.00 T= 10147.35 K 2026-07-26 19:28:14,167 INFO - step #61 R -3168260.62 -2027243.72 -1841016.90 700000.00 T= 10073.83 K 2026-07-26 19:28:14,391 INFO - step #62 R -3172169.76 -1992852.77 -1779316.99 600000.00 T= 10044.42 K 2026-07-26 19:28:14,614 INFO - step #63 R -3183524.04 -1994113.19 -1789410.85 600000.00 T= 10015.01 K 2026-07-26 19:28:14,921 INFO - step #64 R -3095948.25 -1935899.64 -1760048.61 600000.00 T= 9970.89 K 2026-07-26 19:28:15,839 INFO - step #65 R -3051214.32 -1917381.97 -1733832.35 600000.00 T= 9823.84 K 2026-07-26 19:28:16,836 INFO - step #66 R -3007659.13 -1937979.27 -1769679.86 700000.00 T= 9662.09 K 2026-07-26 19:28:17,056 INFO - step #67 R -2716516.29 -1756023.76 -1660492.53 700000.00 T= 9632.68 K 2026-07-26 19:28:17,731 INFO - step #68 R -2881078.02 -2087088.28 -1893989.74 1100000.00 T= 9529.74 K 2026-07-26 19:28:21,695 INFO - step #69 R -3124531.36 -2016776.18 -1807755.17 700000.00 T= 9029.77 K 2026-07-26 19:28:21,971 INFO - step #70 R -3179326.27 -1994516.71 -1784809.56 600000.00 T= 9000.36 K 2026-07-26 19:28:22,297 INFO - step #71 R -3173932.78 -1981285.53 -1792647.25 600000.00 T= 8956.25 K 2026-07-26 19:28:24,164 INFO - step #72 R -3177284.69 -1986900.08 -1790384.61 600000.00 T= 8662.15 K 2026-07-26 19:28:24,575 INFO - step #73 R -3165234.20 -1978175.37 -1787058.83 600000.00 T= 8603.33 K 2026-07-26 19:28:24,741 INFO - step #74 R -3175359.80 -1981643.32 -1793716.49 600000.00 T= 8588.62 K 2026-07-26 19:28:27,486 INFO - step #75 R -3182887.68 -1983744.23 -1799143.45 600000.00 T= 8162.18 K 2026-07-26 19:28:30,122 INFO - step #76 R -3179517.53 -1988178.24 -1791339.29 600000.00 T= 7750.44 K 2026-07-26 19:28:32,502 INFO - step #77 R -3193135.97 -1991563.69 -1801572.28 600000.00 T= 7382.81 K 2026-07-26 19:28:33,957 INFO - step #78 R -3171494.12 -1984675.19 -1786818.93 600000.00 T= 7162.24 K 2026-07-26 19:28:35,619 INFO - step #79 T -3122182.21 -2008863.21 -1813319.00 700000.00 T= 6897.55 K 2026-07-26 19:28:36,316 INFO - step #80 R -3186868.86 -1984172.25 -1802696.61 600000.00 T= 6794.61 K 2026-07-26 19:28:37,563 INFO - step #81 R -3098832.66 -1998106.40 -1800726.26 700000.00 T= 6735.79 K 2026-07-26 19:28:38,256 INFO - step #82 R -3194198.17 -1986940.17 -1807258.00 600000.00 T= 6647.56 K 2026-07-26 19:28:41,150 INFO - step #83 R -3122985.05 -2016980.61 -1806004.43 700000.00 T= 6221.12 K 2026-07-26 19:28:41,898 INFO - step #84 T -3150727.31 -1985190.96 -1765536.35 600000.00 T= 6103.48 K 2026-07-26 19:28:42,206 INFO - step #85 R -3125451.16 -1968550.29 -1756900.87 600000.00 T= 6059.36 K 2026-07-26 19:28:43,326 INFO - step #86 T -3240774.18 -2021009.27 -1819764.90 600000.00 T= 5882.90 K 2026-07-26 19:28:47,667 INFO - step #87 R -3186436.83 -2041984.32 -1844452.51 700000.00 T= 5147.65 K 2026-07-26 19:28:48,145 INFO - step #88 R -3184759.11 -1982243.73 -1802515.38 600000.00 T= 5088.83 K 2026-07-26 19:28:49,891 INFO - step #89 R -3093049.61 -2023661.12 -1869388.49 800000.00 T= 4809.44 K 2026-07-26 19:28:50,460 INFO - step #90 R -3180668.11 -1982651.10 -1798017.01 600000.00 T= 4721.21 K 2026-07-26 19:28:51,838 INFO - step #91 R -3109950.36 -1939987.82 -1769962.54 600000.00 T= 4500.63 K 2026-07-26 19:28:53,024 INFO - step #92 R -3144874.70 -2067875.58 -1876999.12 800000.00 T= 4309.47 K 2026-07-26 19:28:53,340 INFO - step #93 R -3150883.37 -1962862.75 -1788020.61 600000.00 T= 4265.35 K 2026-07-26 19:28:53,562 INFO - step #94 R -3156243.25 -1966852.92 -1789390.34 600000.00 T= 4235.94 K 2026-07-26 19:28:54,569 INFO - step #95 T -3226186.88 -2003942.69 -1822244.19 600000.00 T= 4191.83 K 2026-07-26 19:28:55,476 INFO - step #96 R -3221521.26 -1987992.32 -1833528.94 600000.00 T= 4059.48 K 2026-07-26 19:29:03,043 INFO - step #97 R -3221885.04 -1989009.48 -1832875.56 600000.00 T= 2868.38 K 2026-07-26 19:29:04,372 INFO - step #98 R -3238603.13 -2006982.83 -1831620.30 600000.00 T= 2662.51 K 2026-07-26 19:29:13,687 INFO - step #99 R -3239167.93 -2006351.68 -1832816.25 600000.00 T= 1103.78 K 2026-07-26 19:29:15,532 INFO - step #100 R -3235711.65 -2009200.00 -1826511.65 600000.00 T= 794.97 K 2026-07-26 19:29:19,575 INFO - save short traj 2026-07-26 19:29:19,649 INFO - save best.pdb 2026-07-26 19:29:19,673 INFO - save plot e_step.png 2026-07-26 19:29:20,118 INFO - done