2026-02-16 14:20:00,460 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-02-16 14:20:01,235 INFO - step #1 R -3161180.54 -2589037.98 -2272142.56 1700000.00 T= 15000.00 K 2026-02-16 14:20:01,544 INFO - step #2 R -3507783.61 -2565591.48 -2242192.13 1300000.00 T= 14970.59 K 2026-02-16 14:20:04,806 INFO - step #3 R -3498105.36 -2561310.50 -2236794.86 1300000.00 T= 14588.26 K 2026-02-16 14:20:06,300 INFO - step #4 T -3126702.20 -2519885.97 -2206816.23 1600000.00 T= 14411.80 K 2026-02-16 14:20:06,538 INFO - step #5 T -3465385.04 -2594071.56 -2271313.47 1400000.00 T= 14397.10 K 2026-02-16 14:20:07,190 INFO - step #6 R -3546703.22 -2599874.48 -2246828.74 1300000.00 T= 14323.57 K 2026-02-16 14:20:07,985 INFO - step #7 R -3617575.63 -2620233.27 -2297342.36 1300000.00 T= 14235.34 K 2026-02-16 14:20:08,763 INFO - step #8 R -3617497.86 -2620155.50 -2297342.36 1300000.00 T= 14147.11 K 2026-02-16 14:20:11,472 INFO - 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step #59 R -3431416.95 -2522431.97 -2208984.97 1300000.00 T= 11220.82 K 2026-02-16 14:20:36,796 INFO - step #60 T -3344557.44 -2508748.95 -2235808.49 1400000.00 T= 11191.41 K 2026-02-16 14:20:37,853 INFO - step #61 R -3200874.91 -2449862.81 -2151012.10 1400000.00 T= 11117.88 K 2026-02-16 14:20:38,026 INFO - step #62 R -3283907.19 -2480706.06 -2203201.13 1400000.00 T= 11103.18 K 2026-02-16 14:20:38,200 INFO - step #63 R -3314348.54 -2482295.17 -2132053.37 1300000.00 T= 11088.47 K 2026-02-16 14:20:38,491 INFO - step #64 R -3307253.86 -2482138.29 -2125115.57 1300000.00 T= 11059.06 K 2026-02-16 14:20:39,250 INFO - step #65 R -3350824.85 -2495643.72 -2155181.13 1300000.00 T= 10970.83 K 2026-02-16 14:20:39,427 INFO - step #66 R -3340988.81 -2482673.43 -2158315.38 1300000.00 T= 10956.13 K 2026-02-16 14:20:39,714 INFO - step #67 R -3352769.06 -2311635.16 -2041133.89 1000000.00 T= 10926.72 K 2026-02-16 14:20:40,703 INFO - step #68 R -3372918.26 -2329442.80 -2043475.46 1000000.00 T= 10809.08 K 2026-02-16 14:20:41,926 INFO - 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step #14 R -3168012.43 -2444606.13 -2123406.30 1400000.00 T= 14205.93 K 2026-02-16 14:22:23,762 INFO - step #15 R -3233841.54 -2422516.10 -2111325.44 1300000.00 T= 14191.23 K 2026-02-16 14:22:24,974 INFO - step #16 T -3174332.11 -2304204.94 -2070127.17 1200000.00 T= 14044.18 K 2026-02-16 14:22:26,054 INFO - step #17 R -3222837.30 -2096636.66 -1826200.64 700000.00 T= 13911.83 K 2026-02-16 14:22:26,471 INFO - step #18 T -3183031.38 -2073827.76 -1809203.62 700000.00 T= 13882.42 K 2026-02-16 14:22:26,860 INFO - step #19 R -3252667.28 -2109233.44 -1843433.83 700000.00 T= 13838.31 K 2026-02-16 14:22:28,504 INFO - step #20 R -3193290.01 -2080493.62 -1812796.39 700000.00 T= 13632.44 K 2026-02-16 14:22:28,674 INFO - step #21 R -3355188.52 -2110558.68 -1844629.84 600000.00 T= 13617.73 K 2026-02-16 14:22:28,846 INFO - step #22 T -3388173.62 -2138952.29 -1849221.33 600000.00 T= 13603.03 K 2026-02-16 14:22:29,242 INFO - step #23 T -3255868.42 -2104190.50 -1851677.92 700000.00 T= 13558.91 K 2026-02-16 14:22:30,987 INFO - step #24 R -3077499.02 -2060049.82 -1817449.20 800000.00 T= 13367.75 K 2026-02-16 14:22:32,502 INFO - step #25 T -2910433.26 -2134345.27 -1876087.99 1100000.00 T= 13176.58 K 2026-02-16 14:22:32,671 INFO - step #26 R -2900754.29 -2125670.24 -1875084.05 1100000.00 T= 13161.88 K 2026-02-16 14:22:34,546 INFO - step #27 R -2912191.69 -2134985.40 -1877206.30 1100000.00 T= 12926.60 K 2026-02-16 14:22:38,852 INFO - step #28 R -2906899.98 -2136894.37 -1870005.62 1100000.00 T= 12382.51 K 2026-02-16 14:22:39,021 INFO - step #29 T -2899466.10 -1960549.65 -1738916.45 800000.00 T= 12367.81 K 2026-02-16 14:22:41,533 INFO - step #30 T -3014266.76 -2058025.81 -1756240.95 800000.00 T= 12088.41 K 2026-02-16 14:22:41,819 INFO - step #31 R -3161930.75 -2079560.17 -1782370.58 700000.00 T= 12059.00 K 2026-02-16 14:22:41,987 INFO - step #32 R -3180331.70 -2016014.78 -1764316.92 600000.00 T= 12044.30 K 2026-02-16 14:22:42,599 INFO - step #33 R -3179306.34 -2019488.46 -1759817.87 600000.00 T= 11970.77 K 2026-02-16 14:22:43,886 INFO - step #34 R -3174519.30 -2017416.02 -1757103.28 600000.00 T= 11809.02 K 2026-02-16 14:22:44,275 INFO - step #35 T -2835843.74 -1999353.28 -1736490.46 900000.00 T= 11764.90 K 2026-02-16 14:22:44,668 INFO - step #36 R -2873147.68 -1836435.96 -1636711.72 600000.00 T= 11720.79 K 2026-02-16 14:22:45,052 INFO - step #37 R -3008155.90 -1852795.58 -1655360.32 500000.00 T= 11676.67 K 2026-02-16 14:22:45,326 INFO - step #38 R -2994425.76 -1841284.77 -1653140.99 500000.00 T= 11647.26 K 2026-02-16 14:22:45,758 INFO - step #39 T -3066499.56 -1840444.15 -1626055.41 400000.00 T= 11632.56 K 2026-02-16 14:22:45,925 INFO - step #40 T -2911682.29 -1922110.21 -1689572.08 700000.00 T= 11617.85 K 2026-02-16 14:22:46,099 INFO - step #41 T -3104363.65 -1859177.99 -1645185.66 400000.00 T= 11603.15 K 2026-02-16 14:22:46,278 INFO - step #42 R -3390928.88 -2010812.90 -1780115.98 400000.00 T= 11588.44 K 2026-02-16 14:22:48,345 INFO - step #43 T -3176848.36 -2006118.32 -1770730.04 600000.00 T= 11323.75 K 2026-02-16 14:22:48,514 INFO - step #44 R -3171427.90 -1998856.36 -1772571.54 600000.00 T= 11309.05 K 2026-02-16 14:22:48,681 INFO - step #45 R -3185534.24 -1954614.29 -1730919.95 500000.00 T= 11294.34 K 2026-02-16 14:22:49,093 INFO - step #46 R -3264138.93 -1988870.24 -1775268.69 500000.00 T= 11250.23 K 2026-02-16 14:22:49,259 INFO - step #47 R -3216357.33 -2019153.18 -1797204.15 600000.00 T= 11235.52 K 2026-02-16 14:22:50,103 INFO - step #48 R -3248540.44 -2034419.91 -1814120.53 600000.00 T= 11132.59 K 2026-02-16 14:22:50,715 INFO - step #49 R -3218204.56 -2020260.66 -1797943.90 600000.00 T= 11103.18 K 2026-02-16 14:22:50,883 INFO - step #50 T -3240322.07 -2019865.96 -1820456.11 600000.00 T= 11088.47 K 2026-02-16 14:22:51,382 INFO - step #51 R -3204843.99 -2010310.12 -1794533.87 600000.00 T= 11029.65 K 2026-02-16 14:22:51,665 INFO - step #52 R -3330713.03 -2034624.20 -1796088.83 500000.00 T= 11000.24 K 2026-02-16 14:22:51,944 INFO - step #53 R -3359918.46 -2056375.98 -1803542.48 500000.00 T= 10970.83 K 2026-02-16 14:22:53,149 INFO - step #54 T -3126906.09 -1926080.10 -1700825.99 500000.00 T= 10823.78 K 2026-02-16 14:22:53,316 INFO - step #55 R -3178671.13 -1962666.74 -1716004.39 500000.00 T= 10809.08 K 2026-02-16 14:22:53,602 INFO - step #56 R -2800221.66 -1866364.09 -1633857.57 700000.00 T= 10779.67 K 2026-02-16 14:22:53,771 INFO - step #57 R -3126906.09 -1926080.10 -1700825.99 500000.00 T= 10764.96 K 2026-02-16 14:22:54,280 INFO - step #58 R -3491529.28 -2064997.40 -1826531.88 400000.00 T= 10706.14 K 2026-02-16 14:22:55,251 INFO - step #59 R -3365419.16 -2286784.66 -1978634.51 900000.00 T= 10588.50 K 2026-02-16 14:22:55,662 INFO - step #60 R -3258854.51 -2245783.13 -1913071.38 900000.00 T= 10544.39 K 2026-02-16 14:22:56,058 INFO - step #61 R -3393031.62 -2269642.02 -1923389.61 800000.00 T= 10500.27 K 2026-02-16 14:22:56,981 INFO - step #62 R -3421686.97 -2284562.88 -1937124.09 800000.00 T= 10441.45 K 2026-02-16 14:22:57,729 INFO - step #63 R -3500151.42 -2209685.57 -1890465.85 600000.00 T= 10353.22 K 2026-02-16 14:22:58,816 INFO - step #64 R -3488991.67 -2203942.34 -1885049.32 600000.00 T= 10220.88 K 2026-02-16 14:22:58,992 INFO - step #65 R -3654818.48 -2342171.85 -2012646.63 700000.00 T= 10206.17 K 2026-02-16 14:23:00,578 INFO - step #66 R -3666981.48 -2347007.97 -2019973.52 700000.00 T= 10015.01 K 2026-02-16 14:23:01,586 INFO - step #67 R -3809589.05 -2294646.07 -1914942.98 400000.00 T= 9897.37 K 2026-02-16 14:23:09,669 INFO - step #68 R -3814253.74 -2302186.42 -1912067.32 400000.00 T= 8897.43 K 2026-02-16 14:23:16,338 INFO - step #69 R -3814364.87 -2302297.55 -1912067.32 400000.00 T= 8059.24 K 2026-02-16 14:23:18,800 INFO - step #70 R -3803052.53 -2296143.50 -1906909.03 400000.00 T= 7750.44 K 2026-02-16 14:23:25,391 INFO - step #71 R -3802673.61 -2294952.36 -1907721.25 400000.00 T= 6926.96 K 2026-02-16 14:23:25,790 INFO - step #72 R -3846745.08 -2318961.36 -1927783.72 400000.00 T= 6882.84 K 2026-02-16 14:23:28,634 INFO - step #73 R -3830523.02 -2307630.55 -1922892.47 400000.00 T= 6529.92 K 2026-02-16 14:23:37,292 INFO - step #74 R -3826669.68 -2304292.16 -1922377.52 400000.00 T= 5574.10 K 2026-02-16 14:23:41,862 INFO - step #75 R -3858936.22 -2321282.56 -1937653.66 400000.00 T= 5015.31 K 2026-02-16 14:24:20,432 INFO - save short traj 2026-02-16 14:24:20,510 INFO - save best.pdb 2026-02-16 14:24:20,535 INFO - save plot e_step.png 2026-02-16 14:24:20,929 INFO - done