2026-05-23 02:39:43,870 INFO - start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-05-23 02:39:44,601 INFO - step #1 R -1411448.10 -2416694.46 -2194753.64 3200000.00 T= 15000.00 K 2026-05-23 02:39:44,951 INFO - step #2 R -1755692.41 -2546136.21 -2309556.20 3100000.00 T= 14970.59 K 2026-05-23 02:39:45,294 INFO - step #3 T -2050056.98 -2314007.71 -2136049.27 2400000.00 T= 14941.18 K 2026-05-23 02:39:46,058 INFO - step #4 R -1927595.84 -2246433.57 -2081162.28 2400000.00 T= 14867.66 K 2026-05-23 02:39:47,186 INFO - step #5 T -1701638.84 -1877499.96 -1824138.89 2000000.00 T= 14764.72 K 2026-05-23 02:39:47,382 INFO - step #6 T -1996964.07 -1500951.57 -1496012.50 1000000.00 T= 14750.02 K 2026-05-23 02:39:47,581 INFO - step #7 T -2057230.88 -1477431.72 -1379799.16 800000.00 T= 14735.31 K 2026-05-23 02:39:47,912 INFO - step #8 R -2232105.01 -1529367.85 -1402737.16 700000.00 T= 14705.90 K 2026-05-23 02:39:48,120 INFO - 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step #99 R -3436327.54 -2101902.06 -2034425.48 700000.00 T= 3030.13 K 2026-05-23 02:41:48,294 INFO - step #100 R -3435349.87 -2112438.17 -2022911.70 700000.00 T= 2986.02 K 2026-05-23 02:41:54,108 INFO - step #101 T -3479268.80 -2028082.44 -1951186.36 500000.00 T= 2515.46 K 2026-05-23 02:41:55,989 INFO - step #102 T -3551830.88 -2153697.52 -2098133.36 700000.00 T= 2339.00 K 2026-05-23 02:41:58,212 INFO - step #103 R -3550008.44 -2145849.09 -2104159.36 700000.00 T= 2118.42 K 2026-05-23 02:41:59,540 INFO - step #104 R -3553492.08 -2152340.03 -2101152.06 700000.00 T= 2000.78 K 2026-05-23 02:42:05,994 INFO - step #105 R -3557848.74 -2162363.44 -2095485.30 700000.00 T= 1368.47 K 2026-05-23 02:42:12,476 INFO - step #106 R -3570232.41 -2165811.29 -2104421.12 700000.00 T= 721.45 K 2026-05-23 02:42:18,074 INFO - save short traj 2026-05-23 02:42:18,154 INFO - save best.pdb 2026-05-23 02:42:18,181 INFO - save plot e_step.png 2026-05-23 02:42:18,603 INFO - done 2026-05-23 02:42:19,694 INFO - start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_2507/prot-na_2507.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-05-23 02:42:20,445 INFO - step #1 T -1523329.84 -2322502.63 -2100827.21 2900000.00 T= 15000.00 K 2026-05-23 02:42:20,656 INFO - step #2 R -2055525.14 -2391010.17 -2164514.97 2500000.00 T= 14985.30 K 2026-05-23 02:42:21,580 INFO - step #3 T -1884261.20 -2232065.85 -2052195.36 2400000.00 T= 14897.07 K 2026-05-23 02:42:22,079 INFO - step #4 R -1938613.78 -2189261.90 -2049351.88 2300000.00 T= 14852.95 K 2026-05-23 02:42:22,640 INFO - step #5 R -1865285.58 -2224073.52 -2041212.07 2400000.00 T= 14808.84 K 2026-05-23 02:42:22,844 INFO - step #6 R -1888771.99 -2227165.71 -2061606.28 2400000.00 T= 14794.13 K 2026-05-23 02:42:23,057 INFO - step #7 T -2039001.33 -2419466.99 -2219534.35 2600000.00 T= 14779.43 K 2026-05-23 02:42:23,850 INFO - step #8 R -2072307.24 -2395860.84 -2176446.40 2500000.00 T= 14705.90 K 2026-05-23 02:42:24,064 INFO - 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step #39 T -2706174.83 -1956729.13 -1849445.69 1100000.00 T= 13220.70 K 2026-05-23 02:42:41,815 INFO - step #40 R -2639559.61 -1927527.50 -1812032.10 1100000.00 T= 13161.88 K 2026-05-23 02:42:42,021 INFO - step #41 R -2488683.23 -1916157.58 -1772525.65 1200000.00 T= 13147.17 K 2026-05-23 02:42:42,790 INFO - step #42 T -2621077.94 -1863477.57 -1757600.37 1000000.00 T= 13073.65 K 2026-05-23 02:42:43,145 INFO - step #43 T -2555464.01 -2087061.01 -1968403.00 1500000.00 T= 13044.24 K 2026-05-23 02:42:43,784 INFO - step #44 T -2919433.61 -1879184.06 -1740249.55 700000.00 T= 12985.42 K 2026-05-23 02:42:44,272 INFO - step #45 R -2878529.23 -2050059.87 -1928469.36 1100000.00 T= 12941.30 K 2026-05-23 02:42:44,482 INFO - step #46 R -3005011.31 -2005529.69 -1899481.62 900000.00 T= 12926.60 K 2026-05-23 02:42:45,309 INFO - step #47 R -3000233.91 -1915637.15 -1784596.75 700000.00 T= 12882.48 K 2026-05-23 02:42:46,218 INFO - step #48 R -3205987.81 -1952690.00 -1853297.81 600000.00 T= 12794.25 K 2026-05-23 02:42:47,568 INFO - step #49 R -3139212.58 -1910296.15 -1828916.44 600000.00 T= 12661.91 K 2026-05-23 02:42:47,951 INFO - step #50 R -2870002.82 -1994870.29 -1875132.52 1000000.00 T= 12632.50 K 2026-05-23 02:42:48,297 INFO - step #51 R -2842973.53 -1849903.78 -1693069.76 700000.00 T= 12603.09 K 2026-05-23 02:42:48,648 INFO - step #52 R -2892197.43 -2010907.73 -1881289.71 1000000.00 T= 12573.68 K 2026-05-23 02:42:48,855 INFO - step #53 R -3231819.87 -1965289.11 -1866530.76 600000.00 T= 12558.97 K 2026-05-23 02:42:49,206 INFO - step #54 T -3290574.48 -2134439.23 -2056135.25 900000.00 T= 12529.56 K 2026-05-23 02:42:49,973 INFO - step #55 T -3271464.74 -2107457.57 -1964007.17 800000.00 T= 12456.04 K 2026-05-23 02:42:50,755 INFO - step #56 R -3324276.42 -2125195.98 -1999080.44 800000.00 T= 12382.51 K 2026-05-23 02:42:52,399 INFO - step #57 R -3332242.66 -2125246.76 -2006995.89 800000.00 T= 12220.76 K 2026-05-23 02:42:52,612 INFO - step #58 R -3369895.85 -2147582.27 -2022313.57 800000.00 T= 12206.05 K 2026-05-23 02:42:58,612 INFO - step #59 T -3311980.61 -2121759.83 -1990220.78 800000.00 T= 11661.97 K 2026-05-23 02:42:58,969 INFO - step #60 T -3340113.32 -2026982.88 -1913130.43 600000.00 T= 11632.56 K 2026-05-23 02:42:59,482 INFO - step #61 R -3318088.34 -2048983.18 -1969105.15 700000.00 T= 11588.44 K 2026-05-23 02:43:00,531 INFO - step #62 R -3353889.15 -2014962.16 -1938927.00 600000.00 T= 11485.51 K 2026-05-23 02:43:01,823 INFO - step #63 R -3339030.57 -2005939.84 -1933090.73 600000.00 T= 11367.87 K 2026-05-23 02:43:02,058 INFO - step #64 T -3346755.35 -2006779.00 -1939976.34 600000.00 T= 11353.16 K 2026-05-23 02:43:02,281 INFO - step #65 R -3274356.16 -2022997.19 -1951358.98 700000.00 T= 11338.46 K 2026-05-23 02:43:03,255 INFO - step #66 R -3353151.27 -2006219.24 -1946932.04 600000.00 T= 11250.23 K 2026-05-23 02:43:03,893 INFO - step #67 R -3345102.69 -2003743.56 -1941359.13 600000.00 T= 11191.41 K 2026-05-23 02:43:04,095 INFO - step #68 R -3308825.67 -1983235.39 -1925590.28 600000.00 T= 11176.70 K 2026-05-23 02:43:04,707 INFO - step #69 T -3281361.29 -2035485.11 -1945876.18 700000.00 T= 11117.88 K 2026-05-23 02:43:05,331 INFO - step #70 T -3190756.98 -2131128.82 -2059628.15 1000000.00 T= 11059.06 K 2026-05-23 02:43:05,967 INFO - step #71 R -3255334.67 -2208426.46 -2146908.21 1100000.00 T= 11000.24 K 2026-05-23 02:43:07,176 INFO - step #72 R -3269522.97 -2182579.18 -2086943.78 1000000.00 T= 10882.60 K 2026-05-23 02:43:11,050 INFO - step #73 R -3246575.09 -2163685.03 -2082890.07 1000000.00 T= 10559.09 K 2026-05-23 02:43:12,994 INFO - step #74 R -3139617.97 -2092122.17 -1947495.80 900000.00 T= 10367.93 K 2026-05-23 02:43:14,231 INFO - step #75 T -3018836.08 -2169948.80 -2048887.29 1200000.00 T= 10250.29 K 2026-05-23 02:43:15,449 INFO - step #76 T -2886191.78 -2161990.13 -2024201.65 1300000.00 T= 10132.65 K 2026-05-23 02:43:15,663 INFO - step #77 T -2872479.89 -1998262.45 -1874217.44 1000000.00 T= 10117.94 K 2026-05-23 02:43:16,456 INFO - step #78 R -2762986.04 -1921239.94 -1741746.10 900000.00 T= 10044.42 K 2026-05-23 02:43:17,675 INFO - step #79 R -3030514.38 -1925088.34 -1805426.04 700000.00 T= 9926.78 K 2026-05-23 02:43:17,883 INFO - step #80 R -2967738.87 -1900760.86 -1766978.01 700000.00 T= 9912.07 K 2026-05-23 02:43:18,096 INFO - step #81 T -3185135.99 -2031467.62 -1953668.37 800000.00 T= 9897.37 K 2026-05-23 02:43:19,135 INFO - step #82 R -3386834.41 -2072013.70 -2014820.71 700000.00 T= 9794.43 K 2026-05-23 02:43:19,342 INFO - step #83 R -3350698.10 -2073513.03 -1977185.06 700000.00 T= 9779.73 K 2026-05-23 02:43:20,124 INFO - step #84 R -3382885.18 -2072897.15 -2009988.03 700000.00 T= 9706.20 K 2026-05-23 02:43:20,332 INFO - step #85 R -3422990.58 -2086283.76 -2036706.82 700000.00 T= 9691.50 K 2026-05-23 02:43:23,054 INFO - step #86 R -3436817.56 -2097661.11 -2039156.45 700000.00 T= 9412.10 K 2026-05-23 02:43:24,646 INFO - step #87 R -3318923.76 -2055175.25 -1963748.51 700000.00 T= 9250.35 K 2026-05-23 02:43:25,800 INFO - step #88 R -3319238.70 -2081490.32 -2037748.38 800000.00 T= 9132.71 K 2026-05-23 02:43:26,851 INFO - step #89 R -3354418.64 -2106671.51 -2047747.13 800000.00 T= 9029.77 K 2026-05-23 02:43:28,180 INFO - step #90 R -3358533.36 -2104314.17 -2054219.19 800000.00 T= 8970.95 K 2026-05-23 02:43:31,878 INFO - step #91 R -3353558.53 -2106090.63 -2047467.90 800000.00 T= 8603.33 K 2026-05-23 02:43:33,378 INFO - step #92 R -3246377.28 -2083907.09 -1962470.20 800000.00 T= 8456.28 K 2026-05-23 02:43:33,598 INFO - step #93 T -3507483.64 -2193522.19 -2113961.45 800000.00 T= 8441.57 K 2026-05-23 02:43:35,128 INFO - step #94 R -3492467.79 -2186654.55 -2105813.24 800000.00 T= 8294.52 K 2026-05-23 02:43:47,738 INFO - step #95 R -3492198.77 -2185405.23 -2106793.54 800000.00 T= 7015.19 K 2026-05-23 02:43:57,748 INFO - step #96 R -3481766.01 -2176332.81 -2105433.20 800000.00 T= 6000.54 K 2026-05-23 02:43:58,936 INFO - step #97 T -3363201.92 -1991412.80 -1871789.12 500000.00 T= 5882.90 K 2026-05-23 02:44:04,898 INFO - step #98 R -3546328.42 -2071872.19 -1974456.24 500000.00 T= 5280.00 K 2026-05-23 02:44:15,887 INFO - step #99 R -3547576.92 -2073120.68 -1974456.24 500000.00 T= 4133.01 K 2026-05-23 02:44:16,649 INFO - step #100 R -3561444.98 -2076879.51 -1984565.47 500000.00 T= 4059.48 K 2026-05-23 02:44:38,533 INFO - step #101 R -3558608.80 -2075426.00 -1983182.80 500000.00 T= 1809.62 K 2026-05-23 02:44:54,814 INFO - save short traj 2026-05-23 02:44:54,904 INFO - save best.pdb 2026-05-23 02:44:54,931 INFO - save plot e_step.png 2026-05-23 02:44:55,342 INFO - done