2026-04-28 20:54:17,526 INFO - start - parameters: File name /home/rpdock/web/media/jobs/3d411e53-5cb9-4307-9924-83be5dc86afe//ref_struc/prot-na_4/prot-na_4.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 20:54:21,596 INFO - step #1 T -2815328.41 -1706195.96 -1609132.45 500000.00 T= 14985.30 K 2026-04-28 20:54:25,028 INFO - step #2 T -2829365.19 -1923818.87 -1805546.32 900000.00 T= 14926.48 K 2026-04-28 20:54:30,982 INFO - step #3 T -3039269.16 -1829036.92 -1710232.24 500000.00 T= 14823.54 K 2026-04-28 20:54:32,779 INFO - step #4 T -2874470.16 -2007776.68 -1866693.48 1000000.00 T= 14794.13 K 2026-04-28 20:54:35,496 INFO - step #5 R -2841226.14 -2042657.92 -1898568.22 1100000.00 T= 14750.02 K 2026-04-28 20:54:36,514 INFO - step #6 T -3171469.84 -2336735.81 -2134734.03 1300000.00 T= 14735.31 K 2026-04-28 20:54:40,126 INFO - step #7 R -3178645.53 -2284553.68 -2094091.85 1200000.00 T= 14676.49 K 2026-04-28 20:54:42,745 INFO - step #8 T -2973688.48 -2482073.27 -2291615.22 1800000.00 T= 14632.38 K 2026-04-28 20:54:48,853 INFO - step #9 T -2746600.06 -2120881.08 -1925718.98 1300000.00 T= 14529.44 K 2026-04-28 20:54:49,861 INFO - step #10 T -2688805.80 -1954615.25 -1834190.54 1100000.00 T= 14514.74 K 2026-04-28 20:54:50,859 INFO - step #11 T -3100687.41 -2019169.53 -1881517.88 800000.00 T= 14500.03 K 2026-04-28 20:54:52,954 INFO - step #12 R -3232352.59 -2084188.33 -1948164.26 800000.00 T= 14470.62 K 2026-04-28 20:55:03,868 INFO - step #13 R -3238989.05 -2088982.76 -1950006.30 800000.00 T= 14279.46 K 2026-04-28 20:55:08,945 INFO - step #14 T -3446801.31 -2031506.02 -1915295.29 500000.00 T= 14191.23 K 2026-04-28 20:55:24,165 INFO - step #15 R -3444311.71 -2032531.21 -1911780.50 500000.00 T= 13926.54 K 2026-04-28 20:55:45,346 INFO - step #16 T -3462013.05 -1982355.47 -1879657.58 400000.00 T= 13544.21 K 2026-04-28 20:55:46,343 INFO - step #17 R -3504174.05 -2062548.59 -1941625.46 500000.00 T= 13529.50 K 2026-04-28 20:55:55,937 INFO - step #18 R -3481080.98 -2060337.35 -1920743.64 500000.00 T= 13382.45 K 2026-04-28 20:56:04,365 INFO - step #19 T -3180913.67 -2122613.27 -1958300.39 900000.00 T= 13235.40 K 2026-04-28 20:56:06,181 INFO - step #20 T -3211226.16 -1969947.02 -1841279.14 600000.00 T= 13205.99 K 2026-04-28 20:56:11,195 INFO - step #21 T -3240347.55 -1846919.51 -1793428.03 400000.00 T= 13117.76 K 2026-04-28 20:56:13,806 INFO - step #22 R -2948925.76 -1844641.45 -1804284.31 700000.00 T= 13073.65 K 2026-04-28 20:56:16,244 INFO - step #23 T -3176445.84 -1922611.42 -1853834.42 600000.00 T= 13044.24 K 2026-04-28 20:56:19,689 INFO - step #24 T -2984621.17 -1714014.13 -1670607.03 400000.00 T= 12985.42 K 2026-04-28 20:56:21,515 INFO - step #25 T -3169835.60 -1864489.16 -1805346.44 500000.00 T= 12956.01 K 2026-04-28 20:56:33,064 INFO - step #26 T -2935072.64 -2082650.01 -1952422.63 1100000.00 T= 12750.14 K 2026-04-28 20:56:37,382 INFO - step #27 R -3439564.16 -2018792.88 -1920771.28 500000.00 T= 12676.61 K 2026-04-28 20:56:44,171 INFO - step #28 R -3433871.94 -2015739.01 -1918132.93 500000.00 T= 12573.68 K 2026-04-28 20:56:45,994 INFO - step #29 R -3442774.11 -2011722.05 -1931052.06 500000.00 T= 12544.27 K 2026-04-28 20:56:51,859 INFO - step #30 R -3387448.37 -1989856.08 -1897592.30 500000.00 T= 12441.33 K 2026-04-28 20:56:56,962 INFO - step #31 R -3220030.13 -2016389.42 -1903640.71 700000.00 T= 12353.10 K 2026-04-28 20:57:00,416 INFO - step #32 R -3232948.01 -2073099.04 -1959848.98 800000.00 T= 12294.28 K 2026-04-28 20:57:04,771 INFO - step #33 R -3180575.71 -2026888.93 -1953686.77 800000.00 T= 12220.76 K 2026-04-28 20:57:07,415 INFO - step #34 R -3103560.60 -2000380.14 -1903180.46 800000.00 T= 12176.64 K 2026-04-28 20:57:09,283 INFO - step #35 T -3132020.06 -1796203.25 -1735816.81 400000.00 T= 12161.94 K 2026-04-28 20:57:10,287 INFO - step #36 T -3068565.98 -1670008.96 -1598557.03 200000.00 T= 12147.23 K 2026-04-28 20:57:13,812 INFO - step #37 T -2868012.72 -1608448.53 -1559564.19 300000.00 T= 12088.41 K 2026-04-28 20:57:15,719 INFO - step #38 T -2604645.30 -1567084.35 -1437560.96 400000.00 T= 12059.00 K 2026-04-28 20:57:16,741 INFO - step #39 R -2607030.94 -1494971.15 -1412059.79 300000.00 T= 12044.30 K 2026-04-28 20:57:18,544 INFO - step #40 T -2781755.10 -1657138.03 -1524617.07 400000.00 T= 12014.89 K 2026-04-28 20:57:22,028 INFO - step #41 R -2785238.80 -1660347.55 -1524891.25 400000.00 T= 11956.07 K 2026-04-28 20:57:23,831 INFO - step #42 T -2673315.19 -1440937.98 -1332377.22 100000.00 T= 11926.66 K 2026-04-28 20:57:25,623 INFO - step #43 T -2615144.94 -1419992.10 -1295152.84 100000.00 T= 11897.25 K 2026-04-28 20:57:27,716 INFO - step #44 R -2724794.30 -1462199.00 -1362595.30 100000.00 T= 11882.54 K 2026-04-28 20:57:31,936 INFO - step #45 T -2787100.21 -1440919.65 -1346180.56 0.00 T= 11809.02 K 2026-04-28 20:57:35,361 INFO - step #46 T -2899513.56 -1564994.11 -1434519.45 100000.00 T= 11750.20 K 2026-04-28 20:57:38,004 INFO - step #47 R -2994584.36 -1603097.03 -1491487.33 100000.00 T= 11706.08 K 2026-04-28 20:57:40,592 INFO - step #48 R -2838019.36 -1576755.82 -1461263.54 200000.00 T= 11661.97 K 2026-04-28 20:57:41,585 INFO - step #49 T -3077636.30 -1906613.17 -1771023.13 600000.00 T= 11647.26 K 2026-04-28 20:57:48,292 INFO - step #50 T -3117488.68 -1715835.82 -1601652.87 200000.00 T= 11529.62 K 2026-04-28 20:57:50,981 INFO - step #51 R -3055161.10 -1678982.76 -1576178.34 200000.00 T= 11485.51 K 2026-04-28 20:57:52,780 INFO - step #52 T -3208666.07 -1749897.13 -1658768.94 200000.00 T= 11456.10 K 2026-04-28 20:57:53,811 INFO - step #53 R -3246352.59 -1772696.85 -1673655.74 200000.00 T= 11441.39 K 2026-04-28 20:58:03,125 INFO - step #54 T -3197361.43 -1862072.67 -1735288.76 400000.00 T= 11279.64 K 2026-04-28 20:58:06,420 INFO - step #55 R -3162344.58 -1953841.89 -1808502.68 600000.00 T= 11250.23 K 2026-04-28 20:58:08,246 INFO - step #56 T -3013216.73 -1865785.58 -1747431.15 600000.00 T= 11220.82 K 2026-04-28 20:58:10,878 INFO - step #57 R -2991359.48 -1851813.41 -1739546.07 600000.00 T= 11176.70 K 2026-04-28 20:58:12,686 INFO - step #58 R -2867362.44 -1763790.41 -1703572.03 600000.00 T= 11147.29 K 2026-04-28 20:58:17,692 INFO - step #59 R -2968931.23 -1833675.81 -1735255.42 600000.00 T= 11059.06 K 2026-04-28 20:58:19,479 INFO - step #60 R -2994957.80 -1902236.46 -1792721.34 700000.00 T= 11029.65 K 2026-04-28 20:58:22,078 INFO - step #61 T -3170934.65 -2018318.37 -1852616.28 700000.00 T= 10985.54 K 2026-04-28 20:58:23,902 INFO - step #62 R -3339063.37 -2005522.82 -1833540.56 500000.00 T= 10956.13 K 2026-04-28 20:58:32,999 INFO - step #63 T -3134260.19 -1876392.93 -1757867.26 500000.00 T= 10794.37 K 2026-04-28 20:58:36,593 INFO - step #64 R -3151571.76 -1947451.96 -1804119.80 600000.00 T= 10735.55 K 2026-04-28 20:58:37,665 INFO - step #65 R -3129545.49 -1925364.01 -1804181.48 600000.00 T= 10720.85 K 2026-04-28 20:58:38,782 INFO - step #66 R -3276518.98 -1849634.44 -1726884.54 300000.00 T= 10706.14 K 2026-04-28 20:58:49,548 INFO - step #67 R -2901144.06 -1642877.22 -1558266.83 300000.00 T= 10514.98 K 2026-04-28 20:58:53,176 INFO - step #68 R -2912854.68 -1645253.81 -1567600.87 300000.00 T= 10485.57 K 2026-04-28 20:58:55,000 INFO - step #69 R -3030225.50 -1846489.26 -1783736.24 600000.00 T= 10456.16 K 2026-04-28 20:58:56,018 INFO - step #70 R -3237108.27 -1852730.01 -1784378.26 400000.00 T= 10441.45 K 2026-04-28 20:59:16,239 INFO - step #71 T -3339091.45 -1848549.97 -1790541.48 300000.00 T= 10088.53 K 2026-04-28 20:59:17,241 INFO - step #72 T -3263977.79 -1872309.06 -1791668.73 400000.00 T= 10073.83 K 2026-04-28 20:59:20,643 INFO - step #73 T -3335413.48 -1904130.09 -1831283.38 400000.00 T= 10015.01 K 2026-04-28 20:59:21,657 INFO - step #74 T -3261364.71 -1870764.87 -1790599.83 400000.00 T= 10000.30 K 2026-04-28 20:59:27,497 INFO - step #75 R -3254080.56 -1867699.96 -1786380.60 400000.00 T= 9897.37 K 2026-04-28 20:59:31,025 INFO - step #76 R -3209511.15 -1729633.07 -1679878.08 200000.00 T= 9838.55 K 2026-04-28 20:59:35,370 INFO - step #77 T -3217162.09 -1806612.80 -1710549.30 300000.00 T= 9765.02 K 2026-04-28 20:59:38,949 INFO - step #78 R -3229019.03 -1816250.22 -1712768.81 300000.00 T= 9706.20 K 2026-04-28 20:59:43,210 INFO - step #79 R -3061640.04 -1852309.08 -1709330.96 500000.00 T= 9632.68 K 2026-04-28 20:59:45,824 INFO - step #80 T -3150752.53 -1646746.98 -1604005.55 100000.00 T= 9588.56 K 2026-04-28 20:59:48,539 INFO - start - parameters: File name /home/rpdock/web/media/jobs/3d411e53-5cb9-4307-9924-83be5dc86afe//ref_struc/prot-na_4/prot-na_4.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 20:59:52,572 INFO - step #1 R -2757004.10 -1668691.75 -1588312.36 500000.00 T= 14985.30 K 2026-04-28 20:59:55,185 INFO - step #2 R -2737214.81 -1757346.76 -1679868.06 700000.00 T= 14941.18 K 2026-04-28 20:59:56,274 INFO - step #3 R -2724535.84 -1740838.57 -1683697.27 700000.00 T= 14926.48 K 2026-04-28 20:59:58,099 INFO - step #4 T -2438420.87 -1919773.74 -1818647.12 1300000.00 T= 14897.07 K 2026-04-28 20:59:59,218 INFO - step #5 T -2881657.25 -2104573.50 -1977083.75 1200000.00 T= 14882.36 K 2026-04-28 21:00:05,278 INFO - step #6 T -2996799.95 -1998374.98 -1898424.97 900000.00 T= 14779.43 K 2026-04-28 21:00:06,467 INFO - step #7 T -2843784.15 -2007814.57 -1835969.58 1000000.00 T= 14764.72 K 2026-04-28 21:00:08,303 INFO - step #8 R -2846819.94 -2052231.98 -1894587.96 1100000.00 T= 14735.31 K 2026-04-28 21:00:11,163 INFO - step #9 T -2899961.45 -2163156.49 -2036804.95 1300000.00 T= 14691.20 K 2026-04-28 21:00:14,558 INFO - step #10 T -2966819.19 -1910400.22 -1856418.98 800000.00 T= 14632.38 K 2026-04-28 21:00:16,369 INFO - step #11 R -2623727.30 -2046142.18 -1977585.11 1400000.00 T= 14602.97 K 2026-04-28 21:00:17,675 INFO - step #12 T -2687397.90 -1890131.07 -1797266.84 1000000.00 T= 14588.26 K 2026-04-28 21:00:18,682 INFO - step #13 R -2629657.73 -1844923.39 -1784734.34 1000000.00 T= 14573.56 K 2026-04-28 21:00:20,548 INFO - step #14 T -3242226.10 -1911769.38 -1830456.72 500000.00 T= 14544.15 K 2026-04-28 21:00:23,149 INFO - step #15 R -3235715.42 -1913862.06 -1821853.36 500000.00 T= 14500.03 K 2026-04-28 21:00:32,603 INFO - step #16 R -3214696.86 -1952075.39 -1862621.47 600000.00 T= 14338.28 K 2026-04-28 21:00:35,175 INFO - step #17 R -3201073.08 -1884898.13 -1816174.96 500000.00 T= 14294.16 K 2026-04-28 21:00:36,178 INFO - step #18 R -3478985.00 -2046241.27 -1932743.73 500000.00 T= 14279.46 K 2026-04-28 21:00:54,496 INFO - step #19 R -3279887.11 -1995921.48 -1883965.63 600000.00 T= 13970.65 K 2026-04-28 21:00:57,115 INFO - step #20 R -3218707.84 -1975879.89 -1842827.96 600000.00 T= 13926.54 K 2026-04-28 21:01:15,372 INFO - step #21 R -3211280.99 -1964387.83 -1846893.16 600000.00 T= 13603.03 K 2026-04-28 21:01:23,671 INFO - step #22 R -3251820.34 -1990626.66 -1861193.68 600000.00 T= 13455.98 K 2026-04-28 21:01:29,500 INFO - step #23 R -3205119.37 -1965783.34 -1839336.03 600000.00 T= 13353.04 K 2026-04-28 21:01:47,601 INFO - step #24 R -3239297.79 -1983978.23 -1855319.56 600000.00 T= 13058.94 K 2026-04-28 21:01:51,846 INFO - step #25 R -3482638.29 -2049709.25 -1932929.04 500000.00 T= 12985.42 K 2026-04-28 21:01:55,282 INFO - step #26 R -3513204.77 -2063695.15 -1949509.61 500000.00 T= 12926.60 K 2026-04-28 21:02:30,617 INFO - step #27 R -3495071.00 -2049258.02 -1945812.97 500000.00 T= 12294.28 K 2026-04-28 21:02:39,752 INFO - step #28 R -3523381.81 -2075347.33 -1948034.48 500000.00 T= 12132.53 K 2026-04-28 21:03:02,788 INFO - step #29 R -3525934.46 -2075004.82 -1950929.64 500000.00 T= 11779.61 K 2026-04-28 21:03:33,149 INFO - step #30 R -3496054.46 -2050222.88 -1945831.58 500000.00 T= 11235.52 K 2026-04-28 21:04:02,399 INFO - step #31 R -3558875.60 -2090711.40 -1968164.20 500000.00 T= 10706.14 K 2026-04-28 21:04:05,051 INFO - step #32 R -3484174.08 -2051394.92 -1932779.16 500000.00 T= 10662.03 K 2026-04-28 21:04:18,173 INFO - step #33 R -3506198.79 -2059920.77 -1946278.02 500000.00 T= 10426.75 K 2026-04-28 21:04:45,459 INFO - step #34 R -3526382.73 -2068492.73 -1957890.00 500000.00 T= 9956.19 K 2026-04-28 21:05:10,977 INFO - step #35 R -3201340.72 -1888392.64 -1812948.08 500000.00 T= 9588.56 K 2026-04-28 21:05:12,779 INFO - step #36 R -3417485.13 -2014918.43 -1902566.70 500000.00 T= 9559.15 K 2026-04-28 21:05:17,000 INFO - step #37 R -3439698.78 -2021850.42 -1917848.36 500000.00 T= 9485.63 K 2026-04-28 21:05:30,962 INFO - step #38 R -3399409.20 -2007243.62 -1892165.58 500000.00 T= 9235.64 K 2026-04-28 21:05:32,026 INFO - step #39 R -3455516.61 -2036574.16 -1918942.46 500000.00 T= 9220.94 K 2026-04-28 21:05:37,187 INFO - step #40 R -3321570.47 -1964542.18 -1857028.30 500000.00 T= 9132.71 K 2026-04-28 21:05:44,763 INFO - step #41 R -3555298.05 -2092009.48 -1963288.58 500000.00 T= 9000.36 K 2026-04-28 21:05:46,596 INFO - step #42 R -3562825.86 -2095379.88 -1967445.98 500000.00 T= 8970.95 K 2026-04-28 21:05:48,724 INFO - step #43 R -3480329.67 -2047420.38 -1932909.29 500000.00 T= 8956.25 K 2026-04-28 21:05:49,796 INFO - step #44 R -3495045.17 -2058375.40 -1936669.77 500000.00 T= 8941.54 K 2026-04-28 21:05:53,310 INFO - step #45 R -3435299.80 -2074267.25 -1961032.55 600000.00 T= 8882.72 K 2026-04-28 21:05:57,571 INFO - step #46 R -3479406.48 -2046497.19 -1932909.29 500000.00 T= 8809.20 K 2026-04-28 21:06:05,320 INFO - step #47 R -3197533.85 -1962953.74 -1834580.12 600000.00 T= 8676.85 K 2026-04-28 21:06:08,832 INFO - step #48 R -3273599.74 -2002334.52 -1871265.22 600000.00 T= 8618.03 K 2026-04-28 21:06:12,300 INFO - step #49 R -3210161.50 -2011313.39 -1898848.11 700000.00 T= 8559.21 K 2026-04-28 21:06:18,977 INFO - step #50 R -3219272.07 -2015354.18 -1903917.90 700000.00 T= 8441.57 K 2026-04-28 21:06:33,802 INFO - step #51 R -3136508.42 -1911770.31 -1824738.12 600000.00 T= 8176.88 K 2026-04-28 21:06:44,374 INFO - step #52 R -3303058.33 -1962371.86 -1840686.46 500000.00 T= 8029.83 K 2026-04-28 21:07:04,408 INFO - step #53 R -3067923.26 -2140618.81 -2027304.45 1100000.00 T= 7676.91 K 2026-04-28 21:07:06,235 INFO - step #54 R -3310344.18 -1955181.98 -1855162.21 500000.00 T= 7647.50 K 2026-04-28 21:07:10,514 INFO - step #55 R -3374786.00 -1983562.52 -1891223.48 500000.00 T= 7573.98 K 2026-04-28 21:08:04,276 INFO - step #56 T -3328306.39 -2013802.93 -1914503.46 600000.00 T= 6618.15 K 2026-04-28 21:08:42,851 INFO - step #57 T -3376286.06 -2032228.41 -1944057.65 600000.00 T= 5927.02 K 2026-04-28 21:09:27,704 INFO - step #58 R -3295507.55 -1951685.85 -1843821.70 500000.00 T= 5118.24 K 2026-04-28 21:09:43,208 INFO - step #59 R -3278019.53 -1931479.17 -1846540.36 500000.00 T= 4838.85 K 2026-04-28 21:09:47,537 INFO - step #60 R -3334265.44 -1960301.61 -1873963.84 500000.00 T= 4765.32 K 2026-04-28 21:10:08,107 INFO - step #61 T -3373330.90 -1812617.48 -1760713.42 200000.00 T= 4397.70 K 2026-04-28 21:10:32,622 INFO - step #62 R -3383387.59 -1824826.46 -1758561.14 200000.00 T= 4118.30 K 2026-04-28 21:10:35,076 INFO - step #63 R -3351501.56 -1855607.23 -1795894.33 300000.00 T= 4088.89 K 2026-04-28 21:10:38,201 INFO - step #64 R -3351501.56 -1855607.23 -1795894.33 300000.00 T= 4044.78 K 2026-04-28 21:11:57,589 INFO - step #65 R -3375632.92 -1816430.82 -1759202.10 200000.00 T= 2618.39 K 2026-04-28 21:13:15,142 INFO - step #66 R -3376997.46 -1816370.93 -1760626.53 200000.00 T= 1221.42 K 2026-04-28 21:14:08,479 INFO - save short traj 2026-04-28 21:14:08,745 INFO - save best.pdb 2026-04-28 21:14:08,769 INFO - save plot e_step.png 2026-04-28 21:14:09,227 INFO - done