2026-10-23 16:39:18,064 INFO - start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 16:39:19,077 INFO - step #1 R -2058769.56 -2095166.82 -1963602.74 2000000.00 T= 14970.59 K 2026-10-23 16:39:19,561 INFO - step #2 R -1790320.36 -2132001.80 -1958318.55 2300000.00 T= 14926.48 K 2026-10-23 16:39:19,780 INFO - step #3 R -2061152.32 -2100157.39 -1960994.93 2000000.00 T= 14911.77 K 2026-10-23 16:39:20,051 INFO - step #4 T -1862091.77 -2054540.77 -1907551.00 2100000.00 T= 14897.07 K 2026-10-23 16:39:20,520 INFO - step #5 R -1850621.31 -2056990.49 -1893630.82 2100000.00 T= 14852.95 K 2026-10-23 16:39:20,979 INFO - step #6 R -2011991.75 -2006545.19 -1905446.56 1900000.00 T= 14808.84 K 2026-10-23 16:39:22,795 INFO - step #7 R -2011871.28 -2005459.81 -1906411.48 1900000.00 T= 14602.97 K 2026-10-23 16:39:23,353 INFO - step #8 R -1989729.22 -2000036.67 -1889692.54 1900000.00 T= 14558.85 K 2026-10-23 16:39:27,482 INFO - step #9 R -2006351.68 -2004437.52 -1901914.16 1900000.00 T= 14088.29 K 2026-10-23 16:39:34,538 INFO - step #10 R -2001077.97 -2001289.40 -1899788.57 1900000.00 T= 13367.75 K 2026-10-23 16:39:35,698 INFO - step #11 R -1765613.98 -2034323.72 -1931290.26 2200000.00 T= 13250.11 K 2026-10-23 16:39:36,583 INFO - step #12 T -1715135.32 -2135273.42 -1979861.89 2400000.00 T= 13161.88 K 2026-10-23 16:39:36,878 INFO - step #13 R -1705361.23 -2134407.24 -1970953.99 2400000.00 T= 13147.17 K 2026-10-23 16:39:37,675 INFO - step #14 R -1743104.34 -2146282.39 -1996821.95 2400000.00 T= 13088.35 K 2026-10-23 16:39:38,045 INFO - step #15 R -1588778.76 -2294563.38 -2094215.38 2800000.00 T= 13058.94 K 2026-10-23 16:39:38,290 INFO - step #16 R -1876975.90 -2221976.81 -2054999.09 2400000.00 T= 13044.24 K 2026-10-23 16:39:38,523 INFO - step #17 R -2122968.44 -2197700.93 -2025267.50 2100000.00 T= 13029.53 K 2026-10-23 16:39:38,743 INFO - step #18 T -2233174.47 -2249496.50 -2083677.97 2100000.00 T= 13014.83 K 2026-10-23 16:39:39,177 INFO - step #19 R -2292624.90 -2289270.91 -2103353.99 2100000.00 T= 13000.12 K 2026-10-23 16:39:39,528 INFO - step #20 R -2298704.55 -2287930.19 -2110774.37 2100000.00 T= 12970.71 K 2026-10-23 16:39:41,780 INFO - step #21 R -2284059.55 -2285613.80 -2098445.75 2100000.00 T= 12720.73 K 2026-10-23 16:39:42,504 INFO - step #22 R -2297200.95 -2291384.54 -2105816.41 2100000.00 T= 12647.20 K 2026-10-23 16:39:42,977 INFO - step #23 R -2289693.18 -2283574.34 -2106118.85 2100000.00 T= 12603.09 K 2026-10-23 16:39:43,618 INFO - step #24 R -2332707.11 -2261990.18 -2070716.93 2000000.00 T= 12544.27 K 2026-10-23 16:39:45,308 INFO - step #25 R -2517034.61 -2361864.01 -2155170.60 2000000.00 T= 12397.22 K 2026-10-23 16:39:49,441 INFO - step #26 T -2463041.17 -2316116.87 -2146924.30 2000000.00 T= 11941.36 K 2026-10-23 16:39:49,820 INFO - step #27 R -2421161.28 -2313353.28 -2107808.00 2000000.00 T= 11911.95 K 2026-10-23 16:39:51,327 INFO - step #28 R -2328262.33 -2260805.34 -2067456.99 2000000.00 T= 11750.20 K 2026-10-23 16:39:53,240 INFO - step #29 R -2265645.47 -2272872.12 -2092773.35 2100000.00 T= 11544.33 K 2026-10-23 16:39:53,980 INFO - step #30 R -2267688.90 -2277023.22 -2090665.68 2100000.00 T= 11470.80 K 2026-10-23 16:39:55,337 INFO - step #31 R -2326936.10 -2240620.87 -2086315.22 2000000.00 T= 11367.87 K 2026-10-23 16:39:56,341 INFO - step #32 R -2484825.16 -2332458.63 -2152366.53 2000000.00 T= 11264.93 K 2026-10-23 16:39:57,335 INFO - step #33 R -2375176.77 -2289248.00 -2085928.77 2000000.00 T= 11162.00 K 2026-10-23 16:39:59,393 INFO - step #34 R -2311231.43 -2229341.93 -2081889.50 2000000.00 T= 10941.42 K 2026-10-23 16:39:59,741 INFO - step #35 R -2319236.24 -2226888.25 -2092347.99 2000000.00 T= 10912.01 K 2026-10-23 16:39:59,983 INFO - step #36 R -2276739.43 -2291546.13 -2085193.31 2100000.00 T= 10897.31 K 2026-10-23 16:40:00,730 INFO - step #37 R -2229688.98 -2262584.39 -2067104.59 2100000.00 T= 10823.78 K 2026-10-23 16:40:01,489 INFO - step #38 R -2392008.49 -2307084.12 -2084924.37 2000000.00 T= 10750.26 K 2026-10-23 16:40:03,030 INFO - step #39 R -2384393.53 -2305298.11 -2079095.42 2000000.00 T= 10588.50 K 2026-10-23 16:40:03,824 INFO - step #40 R -2259426.91 -2414004.64 -2145422.27 2300000.00 T= 10559.09 K 2026-10-23 16:40:04,726 INFO - step #41 R -2512286.32 -2338349.43 -2173936.89 2000000.00 T= 10470.86 K 2026-10-23 16:40:07,885 INFO - step #42 R -2371768.57 -2258963.78 -2112804.80 2000000.00 T= 10117.94 K 2026-10-23 16:40:09,254 INFO - step #43 R -2327587.69 -2225004.12 -2102583.57 2000000.00 T= 9970.89 K 2026-10-23 16:40:10,110 INFO - step #44 R -2312484.81 -2219637.61 -2092847.20 2000000.00 T= 9882.66 K 2026-10-23 16:40:10,483 INFO - step #45 R -2566178.17 -2340722.93 -2125455.24 1900000.00 T= 9853.25 K 2026-10-23 16:40:13,925 INFO - step #46 R -2604631.48 -2341751.43 -2162880.05 1900000.00 T= 9470.92 K 2026-10-23 16:40:17,106 INFO - step #47 R -2426175.32 -2299869.19 -2126306.13 2000000.00 T= 9118.00 K 2026-10-23 16:40:18,101 INFO - step #48 R -2404476.46 -2298705.37 -2105771.09 2000000.00 T= 9015.07 K 2026-10-23 16:40:19,362 INFO - step #49 T -2358765.67 -2253813.85 -2104951.83 2000000.00 T= 8882.72 K 2026-10-23 16:40:21,565 INFO - step #50 R -2374731.39 -2259213.92 -2115517.47 2000000.00 T= 8706.26 K 2026-10-23 16:40:22,557 INFO - step #51 R -2572441.85 -2314193.41 -2158248.45 1900000.00 T= 8603.33 K 2026-10-23 16:40:23,206 INFO - step #52 R -2595374.86 -2328322.72 -2167052.14 1900000.00 T= 8544.51 K 2026-10-23 16:40:23,691 INFO - step #53 R -2561240.97 -2311426.49 -2149814.49 1900000.00 T= 8500.39 K 2026-10-23 16:40:25,852 INFO - step #54 R -2548954.98 -2297967.38 -2150987.60 1900000.00 T= 8265.11 K 2026-10-23 16:40:29,124 INFO - step #55 R -2554625.97 -2304426.43 -2150199.54 1900000.00 T= 7912.19 K 2026-10-23 16:40:29,864 INFO - step #56 R -2519859.18 -2286343.39 -2133515.79 1900000.00 T= 7838.67 K 2026-10-23 16:40:30,732 INFO - step #57 R -2537521.15 -2290805.16 -2146715.99 1900000.00 T= 7750.44 K 2026-10-23 16:40:31,975 INFO - step #58 R -2530505.94 -2282878.35 -2147627.59 1900000.00 T= 7618.09 K 2026-10-23 16:40:33,928 INFO - step #59 R -2495438.93 -2283750.49 -2111688.44 1900000.00 T= 7412.22 K 2026-10-23 16:40:34,330 INFO - step #60 T -2432836.11 -2243633.60 -2089202.51 1900000.00 T= 7382.81 K 2026-10-23 16:40:41,581 INFO - step #61 R -2426969.35 -2233159.94 -2093809.41 1900000.00 T= 6588.74 K 2026-10-23 16:40:42,494 INFO - step #62 R -2422736.10 -2237660.98 -2085075.12 1900000.00 T= 6500.51 K 2026-10-23 16:40:44,881 INFO - step #63 R -2343694.58 -2201094.81 -2042599.77 1900000.00 T= 6324.05 K 2026-10-23 16:40:45,647 INFO - step #64 R -2371853.71 -2218289.55 -2053564.17 1900000.00 T= 6250.53 K 2026-10-23 16:40:46,519 INFO - step #65 R -2351500.01 -2207485.63 -2044014.38 1900000.00 T= 6162.30 K 2026-10-23 16:40:46,743 INFO - step #66 T -2432669.95 -2315541.77 -2117128.17 2000000.00 T= 6147.59 K 2026-10-23 16:40:47,646 INFO - step #67 R -2541951.54 -2362670.22 -2179281.32 2000000.00 T= 6059.36 K 2026-10-23 16:40:49,439 INFO - step #68 R -2546991.61 -2360983.95 -2186007.66 2000000.00 T= 5868.20 K 2026-10-23 16:40:51,622 INFO - step #69 R -2546991.61 -2360983.95 -2186007.66 2000000.00 T= 5632.92 K 2026-10-23 16:40:52,772 INFO - step #70 R -2540714.08 -2361432.76 -2179281.32 2000000.00 T= 5515.28 K 2026-10-23 16:40:53,129 INFO - step #71 R -2546991.61 -2360983.95 -2186007.66 2000000.00 T= 5485.87 K 2026-10-23 16:40:53,870 INFO - step #72 R -2539828.41 -2356462.33 -2183366.07 2000000.00 T= 5412.34 K 2026-10-23 16:41:01,466 INFO - step #73 R -2544519.49 -2356790.11 -2187729.38 2000000.00 T= 4574.16 K 2026-10-23 16:41:06,599 INFO - step #74 R -2655547.26 -2381575.71 -2173971.55 1900000.00 T= 4015.37 K 2026-10-23 16:41:10,000 INFO - step #75 R -2653517.69 -2377529.80 -2175987.88 1900000.00 T= 3677.15 K 2026-10-23 16:41:16,070 INFO - step #76 R -2654351.11 -2377529.80 -2176821.31 1900000.00 T= 3088.95 K 2026-10-23 16:41:16,825 INFO - step #77 R -2654351.11 -2377529.80 -2176821.31 1900000.00 T= 3030.13 K 2026-10-23 16:41:34,678 INFO - step #78 R -2653517.69 -2377529.80 -2175987.88 1900000.00 T= 1192.01 K 2026-10-23 16:41:46,586 INFO - save short traj 2026-10-23 16:41:46,758 INFO - save best.pdb 2026-10-23 16:41:46,822 INFO - save plot e_step.png 2026-10-23 16:41:47,333 INFO - done 2026-10-23 16:41:48,757 INFO - start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 16:41:49,678 INFO - step #1 R -2134238.82 -2005634.27 -1928604.56 1800000.00 T= 14985.30 K 2026-10-23 16:41:50,045 INFO - step #2 R -1998139.57 -2001943.76 -1896195.81 1900000.00 T= 14955.89 K 2026-10-23 16:41:50,794 INFO - step #3 R -1864019.17 -2032574.18 -1931444.99 2100000.00 T= 14882.36 K 2026-10-23 16:41:51,446 INFO - step #4 R -1524923.54 -2015923.30 -1909000.24 2400000.00 T= 14823.54 K 2026-10-23 16:41:51,663 INFO - step #5 R -1548925.29 -2031882.22 -1917043.06 2400000.00 T= 14808.84 K 2026-10-23 16:41:51,879 INFO - step #6 R -1536550.67 -2025213.57 -1911337.10 2400000.00 T= 14794.13 K 2026-10-23 16:41:52,338 INFO - step #7 R -1873263.45 -1863017.51 -1810245.94 1800000.00 T= 14750.02 K 2026-10-23 16:41:52,648 INFO - step #8 T -1930126.17 -2043431.68 -1986694.49 2100000.00 T= 14735.31 K 2026-10-23 16:41:52,864 INFO - step #9 R -1809051.82 -1981103.83 -1827947.99 2000000.00 T= 14720.61 K 2026-10-23 16:41:53,083 INFO - step #10 R -1679064.49 -2082456.09 -1896608.40 2300000.00 T= 14705.90 K 2026-10-23 16:41:53,558 INFO - step #11 R -1841266.57 -2114151.46 -1927115.11 2200000.00 T= 14661.79 K 2026-10-23 16:41:53,919 INFO - step #12 T -2535655.45 -2316504.07 -2119151.38 1900000.00 T= 14647.08 K 2026-10-23 16:41:55,030 INFO - step #13 R -2312222.35 -2237920.00 -2074302.35 2000000.00 T= 14529.44 K 2026-10-23 16:41:55,622 INFO - step #14 T -2169780.91 -2153513.09 -2016267.82 2000000.00 T= 14470.62 K 2026-10-23 16:41:59,231 INFO - step #15 R -2104067.72 -1965604.39 -1838463.33 1700000.00 T= 14058.88 K 2026-10-23 16:42:00,238 INFO - step #16 R -2031788.43 -2131344.49 -2000443.94 2100000.00 T= 13970.65 K 2026-10-23 16:42:00,582 INFO - step #17 R -2030892.68 -2139025.59 -1991867.09 2100000.00 T= 13941.24 K 2026-10-23 16:42:00,943 INFO - step #18 R -1838797.13 -2102545.37 -1936251.76 2200000.00 T= 13911.83 K 2026-10-23 16:42:01,168 INFO - step #19 T -1892224.26 -2238077.63 -2054146.63 2400000.00 T= 13897.13 K 2026-10-23 16:42:01,519 INFO - step #20 R -2147496.22 -2191656.55 -2055839.67 2100000.00 T= 13867.72 K 2026-10-23 16:42:02,328 INFO - step #21 T -2043150.64 -2024079.96 -1919070.68 1900000.00 T= 13808.90 K 2026-10-23 16:42:03,784 INFO - step #22 T -2172518.60 -2243502.07 -2129016.53 2200000.00 T= 13647.14 K 2026-10-23 16:42:04,243 INFO - step #23 T -1976474.45 -1955280.68 -1821193.77 1800000.00 T= 13603.03 K 2026-10-23 16:42:04,454 INFO - step #24 R -2006544.12 -1961141.08 -1845403.04 1800000.00 T= 13588.32 K 2026-10-23 16:42:04,786 INFO - step #25 R -2035822.25 -1973248.42 -1862573.83 1800000.00 T= 13558.91 K 2026-10-23 16:42:05,023 INFO - step #26 R -2173187.43 -2049529.75 -1923657.68 1800000.00 T= 13544.21 K 2026-10-23 16:42:05,766 INFO - step #27 T -2223963.40 -2016880.83 -1907082.58 1700000.00 T= 13500.09 K 2026-10-23 16:42:06,476 INFO - step #28 R -2223963.40 -2016880.83 -1907082.58 1700000.00 T= 13426.57 K 2026-10-23 16:42:07,062 INFO - step #29 T -2220731.83 -2073002.29 -1947729.54 1800000.00 T= 13367.75 K 2026-10-23 16:42:07,280 INFO - step #30 T -2232200.67 -2084990.49 -1947210.18 1800000.00 T= 13353.04 K 2026-10-23 16:42:07,741 INFO - step #31 R -2515710.27 -2136268.82 -1979441.45 1600000.00 T= 13308.93 K 2026-10-23 16:42:08,468 INFO - step #32 R -2136824.86 -2165700.26 -1971124.60 2000000.00 T= 13235.40 K 2026-10-23 16:42:08,940 INFO - step #33 R -2314801.60 -2077500.37 -1937301.22 1700000.00 T= 13191.29 K 2026-10-23 16:42:09,643 INFO - step #34 T -2299485.91 -1955192.10 -1844293.81 1500000.00 T= 13161.88 K 2026-10-23 16:42:09,856 INFO - step #35 R -2040927.17 -1983125.29 -1857801.87 1800000.00 T= 13147.17 K 2026-10-23 16:42:10,309 INFO - step #36 T -2152705.16 -2039556.76 -1913148.40 1800000.00 T= 13103.06 K 2026-10-23 16:42:10,522 INFO - step #37 R -1986923.63 -2006242.57 -1880681.06 1900000.00 T= 13088.35 K 2026-10-23 16:42:10,737 INFO - step #38 R -2101124.37 -2018813.14 -1882311.23 1800000.00 T= 13073.65 K 2026-10-23 16:42:10,948 INFO - step #39 T -2223872.32 -1887076.08 -1836796.24 1500000.00 T= 13058.94 K 2026-10-23 16:42:11,279 INFO - step #40 R -2188884.36 -1801033.34 -1687851.02 1300000.00 T= 13029.53 K 2026-10-23 16:42:11,612 INFO - step #41 T -2168461.51 -1789322.52 -1679138.99 1300000.00 T= 13000.12 K 2026-10-23 16:42:11,837 INFO - step #42 R -2195071.11 -1845853.10 -1749218.00 1400000.00 T= 12985.42 K 2026-10-23 16:42:12,519 INFO - step #43 T -2236176.30 -2002864.62 -1833311.68 1600000.00 T= 12970.71 K 2026-10-23 16:42:13,221 INFO - step #44 R -2251585.83 -2007781.09 -1843804.74 1600000.00 T= 12897.19 K 2026-10-23 16:42:13,437 INFO - step #45 R -2275743.09 -2020367.35 -1855375.74 1600000.00 T= 12882.48 K 2026-10-23 16:42:13,914 INFO - step #46 R -2483280.97 -1921501.88 -1761779.09 1200000.00 T= 12838.37 K 2026-10-23 16:42:14,613 INFO - step #47 R -2459053.56 -1906663.65 -1752389.91 1200000.00 T= 12764.84 K 2026-10-23 16:42:15,816 INFO - step #48 T -2780158.28 -1784704.00 -1695454.28 700000.00 T= 12632.50 K 2026-10-23 16:42:16,027 INFO - step #49 R -2821680.15 -1796372.26 -1725307.89 700000.00 T= 12617.79 K 2026-10-23 16:42:16,236 INFO - step #50 R -3092580.01 -1853103.03 -1739476.98 500000.00 T= 12603.09 K 2026-10-23 16:42:17,682 INFO - step #51 R -3108592.72 -1862734.10 -1745858.62 500000.00 T= 12441.33 K 2026-10-23 16:42:18,017 INFO - step #52 R -3117269.77 -1810460.98 -1706808.80 400000.00 T= 12411.92 K 2026-10-23 16:42:18,232 INFO - step #53 R -3093246.34 -1798417.08 -1694829.26 400000.00 T= 12397.22 K 2026-10-23 16:42:18,447 INFO - step #54 T -3024797.79 -1761281.37 -1663516.42 400000.00 T= 12382.51 K 2026-10-23 16:42:19,622 INFO - step #55 T -2952154.51 -1769242.35 -1682912.16 500000.00 T= 12323.69 K 2026-10-23 16:42:19,838 INFO - step #56 T -2877680.20 -1690202.54 -1587477.66 400000.00 T= 12308.99 K 2026-10-23 16:42:20,053 INFO - step #57 T -3204166.99 -1761913.90 -1642253.10 200000.00 T= 12294.28 K 2026-10-23 16:42:20,386 INFO - step #58 R -3199088.06 -1752775.17 -1646312.88 200000.00 T= 12264.87 K 2026-10-23 16:42:20,716 INFO - step #59 R -3035632.74 -1710147.20 -1625485.55 300000.00 T= 12235.46 K 2026-10-23 16:42:20,933 INFO - step #60 R -3034833.36 -1709476.02 -1625357.34 300000.00 T= 12220.76 K 2026-10-23 16:42:21,148 INFO - step #61 R -3031390.54 -1708574.22 -1622816.32 300000.00 T= 12206.05 K 2026-10-23 16:42:21,364 INFO - step #62 T -3261020.36 -1847271.78 -1713748.58 300000.00 T= 12191.35 K 2026-10-23 16:42:21,702 INFO - step #63 R -3257431.65 -1837884.19 -1719547.46 300000.00 T= 12161.94 K 2026-10-23 16:42:21,914 INFO - step #64 R -3236449.90 -1827479.30 -1708970.59 300000.00 T= 12147.23 K 2026-10-23 16:42:23,578 INFO - step #65 R -3070222.03 -1791237.36 -1678984.68 400000.00 T= 11956.07 K 2026-10-23 16:42:23,912 INFO - step #66 R -3041308.07 -1775898.81 -1665409.26 400000.00 T= 11926.66 K 2026-10-23 16:42:24,136 INFO - step #67 T -3052163.08 -1837402.16 -1714760.93 500000.00 T= 11911.95 K 2026-10-23 16:42:24,348 INFO - step #68 R -3057249.01 -1852416.07 -1704832.95 500000.00 T= 11897.25 K 2026-10-23 16:42:25,315 INFO - step #69 T -3245189.31 -1836619.37 -1708569.94 300000.00 T= 11882.54 K 2026-10-23 16:42:25,531 INFO - step #70 T -3348343.07 -1888741.00 -1759602.08 300000.00 T= 11867.84 K 2026-10-23 16:42:25,988 INFO - step #71 R -3225338.72 -1882872.25 -1742466.47 400000.00 T= 11823.72 K 2026-10-23 16:42:26,455 INFO - step #72 R -3525549.92 -1921580.52 -1803969.39 200000.00 T= 11779.61 K 2026-10-23 16:42:27,161 INFO - step #73 R -3351389.60 -1927651.23 -1823738.36 400000.00 T= 11706.08 K 2026-10-23 16:42:27,380 INFO - step #74 R -3362763.90 -1933620.04 -1829143.86 400000.00 T= 11691.38 K 2026-10-23 16:42:27,844 INFO - step #75 R -3384592.85 -1945414.81 -1839178.05 400000.00 T= 11647.26 K 2026-10-23 16:42:28,062 INFO - step #76 R -3350666.94 -1923579.68 -1827087.26 400000.00 T= 11632.56 K 2026-10-23 16:42:30,240 INFO - step #77 R -3317500.75 -1912136.89 -1805363.85 400000.00 T= 11382.57 K 2026-10-23 16:42:31,061 INFO - step #78 R -3320546.31 -1911038.50 -1809507.80 400000.00 T= 11294.34 K 2026-10-23 16:42:31,758 INFO - step #79 R -3053507.49 -1827524.86 -1725982.63 500000.00 T= 11220.82 K 2026-10-23 16:42:31,972 INFO - step #80 R -2929196.07 -1771593.88 -1657602.19 500000.00 T= 11206.11 K 2026-10-23 16:42:32,186 INFO - step #81 T -3176683.98 -1887117.99 -1789565.99 500000.00 T= 11191.41 K 2026-10-23 16:42:34,105 INFO - step #82 R -3183141.99 -1893946.31 -1789195.67 500000.00 T= 10970.83 K 2026-10-23 16:42:34,455 INFO - step #83 R -3211515.60 -1902617.96 -1808897.65 500000.00 T= 10941.42 K 2026-10-23 16:42:34,936 INFO - step #84 T -3208038.54 -1899844.56 -1808193.98 500000.00 T= 10897.31 K 2026-10-23 16:42:35,181 INFO - step #85 R -3128542.58 -1902862.86 -1825679.72 600000.00 T= 10882.60 K 2026-10-23 16:42:35,765 INFO - step #86 T -3025933.13 -1796594.62 -1729338.51 500000.00 T= 10823.78 K 2026-10-23 16:42:37,066 INFO - step #87 T -3036724.07 -1854590.42 -1782133.65 600000.00 T= 10794.37 K 2026-10-23 16:42:37,572 INFO - step #88 R -2994686.44 -1889093.42 -1805593.02 700000.00 T= 10750.26 K 2026-10-23 16:42:38,668 INFO - step #89 R -3056007.74 -1862721.26 -1793286.48 600000.00 T= 10632.62 K 2026-10-23 16:42:39,634 INFO - step #90 T -3036272.86 -1873875.23 -1762397.63 600000.00 T= 10529.68 K 2026-10-23 16:42:39,862 INFO - step #91 T -3167618.22 -1902943.65 -1864674.58 600000.00 T= 10514.98 K 2026-10-23 16:42:40,852 INFO - step #92 R -3203817.06 -1924591.39 -1879225.67 600000.00 T= 10412.04 K 2026-10-23 16:42:41,126 INFO - step #93 R -3267016.28 -1973291.47 -1893724.81 600000.00 T= 10397.34 K 2026-10-23 16:42:41,841 INFO - step #94 R -3275931.40 -1975961.67 -1899969.72 600000.00 T= 10323.81 K 2026-10-23 16:42:42,704 INFO - step #95 R -3201875.83 -1922650.16 -1879225.67 600000.00 T= 10235.58 K 2026-10-23 16:42:42,945 INFO - step #96 R -3227380.08 -1935365.86 -1892014.22 600000.00 T= 10220.88 K 2026-10-23 16:42:43,296 INFO - step #97 R -3228390.79 -1938586.98 -1889803.81 600000.00 T= 10191.47 K 2026-10-23 16:42:43,580 INFO - step #98 R -3227762.02 -1939388.38 -1888373.64 600000.00 T= 10176.76 K 2026-10-23 16:42:43,806 INFO - step #99 R -3391938.20 -2040565.49 -1951372.71 600000.00 T= 10162.06 K 2026-10-23 16:42:46,429 INFO - step #100 T -3291055.24 -1997712.29 -1893342.95 600000.00 T= 9867.96 K 2026-10-23 16:42:47,512 INFO - step #101 T -3401077.69 -2045834.80 -1955242.89 600000.00 T= 9750.32 K 2026-10-23 16:42:49,212 INFO - step #102 R -3408841.32 -2081962.98 -1926878.34 600000.00 T= 9559.15 K 2026-10-23 16:42:49,692 INFO - step #103 R -3394613.65 -2052166.26 -1942447.39 600000.00 T= 9515.04 K 2026-10-23 16:42:50,033 INFO - step #104 R -3392652.77 -2044387.23 -1948265.54 600000.00 T= 9485.63 K 2026-10-23 16:42:50,255 INFO - step #105 R -3368360.13 -2114492.14 -1953867.99 700000.00 T= 9470.92 K 2026-10-23 16:42:50,470 INFO - step #106 R -3334754.95 -2012248.76 -1922506.19 600000.00 T= 9456.22 K 2026-10-23 16:42:50,698 INFO - step #107 R -3243195.70 -2054484.05 -1888711.65 700000.00 T= 9441.51 K 2026-10-23 16:42:52,164 INFO - step #108 R -3358105.50 -2028324.00 -1929781.50 600000.00 T= 9279.76 K 2026-10-23 16:42:56,365 INFO - step #109 R -3380685.94 -2052136.04 -1928549.90 600000.00 T= 8941.54 K 2026-10-23 16:42:57,447 INFO - step #110 R -3207238.63 -2033810.14 -1873428.50 700000.00 T= 8823.90 K 2026-10-23 16:42:58,044 INFO - step #111 R -3103144.43 -2036955.13 -1866189.29 800000.00 T= 8765.08 K 2026-10-23 16:42:59,136 INFO - step #112 R -3101434.65 -2122169.88 -1979264.77 1000000.00 T= 8647.44 K 2026-10-23 16:42:59,474 INFO - step #113 R -3176093.41 -2021456.83 -1854636.58 700000.00 T= 8618.03 K 2026-10-23 16:43:02,033 INFO - step #114 T -3188091.28 -2020262.92 -1867828.36 700000.00 T= 8323.93 K 2026-10-23 16:43:03,485 INFO - step #115 R -3213940.70 -2042350.58 -1871590.12 700000.00 T= 8162.18 K 2026-10-23 16:43:04,188 INFO - step #116 R -3202297.16 -2024636.43 -1877660.73 700000.00 T= 8088.65 K 2026-10-23 16:43:08,775 INFO - step #117 R -3210994.94 -2031847.12 -1879147.82 700000.00 T= 7559.27 K 2026-10-23 16:43:11,960 INFO - step #118 R -3205854.55 -2030884.03 -1874970.52 700000.00 T= 7191.65 K 2026-10-23 16:43:15,425 INFO - step #119 R -3179876.58 -2007985.12 -1871891.47 700000.00 T= 6794.61 K 2026-10-23 16:43:16,626 INFO - step #120 R -3179876.58 -2007985.12 -1871891.47 700000.00 T= 6662.27 K 2026-10-23 16:43:16,842 INFO - step #121 R -3196443.49 -2022924.82 -1873518.67 700000.00 T= 6647.56 K 2026-10-23 16:43:19,222 INFO - step #122 R -3198919.52 -2019401.97 -1879517.54 700000.00 T= 6382.87 K 2026-10-23 16:43:19,442 INFO - step #123 R -3205425.51 -2034340.30 -1871085.21 700000.00 T= 6368.17 K 2026-10-23 16:43:20,051 INFO - step #124 R -3187251.04 -2022320.56 -1864930.48 700000.00 T= 6309.35 K 2026-10-23 16:43:20,787 INFO - step #125 R -3191095.49 -2015481.17 -1875614.32 700000.00 T= 6235.82 K 2026-10-23 16:43:21,891 INFO - step #126 R -3206564.24 -2036462.13 -1870102.11 700000.00 T= 6118.18 K 2026-10-23 16:43:25,216 INFO - step #127 R -3194095.13 -2031772.86 -1862322.27 700000.00 T= 5735.85 K 2026-10-23 16:43:28,264 INFO - step #128 R -3206567.91 -2033998.50 -1872569.41 700000.00 T= 5382.93 K 2026-10-23 16:43:29,977 INFO - step #129 R -3210798.91 -2035845.44 -1874953.47 700000.00 T= 5191.77 K 2026-10-23 16:43:36,095 INFO - step #130 R -3199153.27 -2030814.76 -1868338.51 700000.00 T= 4485.93 K 2026-10-23 16:43:37,038 INFO - step #131 R -3205861.83 -2033292.42 -1872569.41 700000.00 T= 4382.99 K 2026-10-23 16:43:42,488 INFO - step #132 R -3205293.36 -2029087.70 -1876205.66 700000.00 T= 3765.38 K 2026-10-23 16:43:43,434 INFO - step #133 R -3203769.80 -2027628.23 -1876141.57 700000.00 T= 3662.45 K 2026-10-23 16:43:45,619 INFO - step #134 R -3210033.19 -2028829.63 -1881203.55 700000.00 T= 3412.46 K 2026-10-23 16:43:46,080 INFO - step #135 R -3200370.97 -2029492.64 -1870878.33 700000.00 T= 3368.35 K 2026-10-23 16:43:52,435 INFO - step #136 R -3196746.51 -2026067.72 -1870678.79 700000.00 T= 2824.26 K 2026-10-23 16:43:53,911 INFO - step #137 T -3220864.46 -2032749.24 -1888115.22 700000.00 T= 2662.51 K 2026-10-23 16:43:54,877 INFO - step #138 R -3226957.66 -2038730.50 -1888227.16 700000.00 T= 2559.57 K 2026-10-23 16:43:56,624 INFO - step #139 R -3221289.11 -2039017.15 -1882271.96 700000.00 T= 2368.41 K 2026-10-23 16:43:58,886 INFO - step #140 R -3245759.78 -2055405.39 -1890354.39 700000.00 T= 2118.42 K 2026-10-23 16:44:01,060 INFO - step #141 R -3249685.02 -2055278.33 -1894406.68 700000.00 T= 1883.14 K 2026-10-23 16:44:09,376 INFO - step #142 R -3250276.96 -2053522.53 -1896754.42 700000.00 T= 927.32 K 2026-10-23 16:44:17,637 INFO - save short traj 2026-10-23 16:44:17,767 INFO - save best.pdb 2026-10-23 16:44:17,792 INFO - save plot e_step.png 2026-10-23 16:44:18,219 INFO - done