2026-07-26 13:36:20,268 INFO - start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 13:36:20,804 INFO - step #1 T -2251776.37 -2111509.19 -1840267.18 1700000.00 T= 15000.00 K 2026-07-26 13:36:20,942 INFO - step #2 T -2262414.03 -2245988.68 -2016425.35 2000000.00 T= 14985.30 K 2026-07-26 13:36:21,162 INFO - step #3 T -2558079.81 -2220839.62 -1937240.19 1600000.00 T= 14955.89 K 2026-07-26 13:36:21,714 INFO - step #4 R -2527828.77 -2077640.53 -1850188.24 1400000.00 T= 14867.66 K 2026-07-26 13:36:21,851 INFO - step #5 T -2392556.53 -1999510.85 -1793045.69 1400000.00 T= 14852.95 K 2026-07-26 13:36:21,986 INFO - step #6 R -2379683.50 -1876597.34 -1703086.17 1200000.00 T= 14838.25 K 2026-07-26 13:36:22,839 INFO - step #7 R -2620100.89 -2029158.64 -1790942.26 1200000.00 T= 14705.90 K 2026-07-26 13:36:23,057 INFO - step #8 T -2457225.32 -2208393.34 -1948831.98 1700000.00 T= 14676.49 K 2026-07-26 13:36:23,199 INFO - step #9 T -2660090.70 -2270038.39 -1990052.31 1600000.00 T= 14661.79 K 2026-07-26 13:36:23,337 INFO - step #10 T -2883416.38 -2314867.35 -2068549.03 1500000.00 T= 14647.08 K 2026-07-26 13:36:23,560 INFO - step #11 R -2941358.04 -2323982.14 -2117375.90 1500000.00 T= 14617.67 K 2026-07-26 13:36:24,118 INFO - step #12 R -2958925.46 -2248074.49 -2010850.98 1300000.00 T= 14529.44 K 2026-07-26 13:36:24,505 INFO - step #13 T -2920126.59 -2235056.38 -1985070.21 1300000.00 T= 14470.62 K 2026-07-26 13:36:24,808 INFO - step #14 T -2787481.38 -2058166.82 -1829314.56 1100000.00 T= 14441.21 K 2026-07-26 13:36:25,029 INFO - step #15 R -2633892.84 -2151418.14 -1982474.69 1500000.00 T= 14411.80 K 2026-07-26 13:36:25,328 INFO - step #16 R -2614142.64 -2068514.13 -1845628.51 1300000.00 T= 14367.69 K 2026-07-26 13:36:25,548 INFO - step #17 R -2633943.65 -2267884.03 -2066059.62 1700000.00 T= 14338.28 K 2026-07-26 13:36:25,686 INFO - step #18 T -3443611.23 -2301242.73 -2042368.50 900000.00 T= 14323.57 K 2026-07-26 13:36:27,313 INFO - step #19 T -3218381.20 -2283651.39 -2034729.80 1100000.00 T= 14073.59 K 2026-07-26 13:36:28,389 INFO - step #20 R -3187351.98 -2281104.49 -2006247.49 1100000.00 T= 13897.13 K 2026-07-26 13:36:29,552 INFO - step #21 R -3092465.61 -2272140.15 -2020325.46 1200000.00 T= 13705.96 K 2026-07-26 13:36:30,368 INFO - step #22 R -3122331.81 -2183358.28 -1938973.52 1000000.00 T= 13573.62 K 2026-07-26 13:36:30,701 INFO - step #23 R -2975012.16 -2159612.37 -1915399.79 1100000.00 T= 13529.50 K 2026-07-26 13:36:31,146 INFO - step #24 T -2961192.11 -2323093.62 -2038098.50 1400000.00 T= 13485.39 K 2026-07-26 13:36:31,371 INFO - step #25 R -2945763.72 -2321021.22 -2024742.51 1400000.00 T= 13455.98 K 2026-07-26 13:36:32,348 INFO - step #26 R -2962656.24 -2330245.22 -2032411.02 1400000.00 T= 13294.22 K 2026-07-26 13:36:32,482 INFO - step #27 R -2701812.19 -2112556.53 -1889255.66 1300000.00 T= 13279.52 K 2026-07-26 13:36:32,953 INFO - step #28 R -3140759.86 -2259772.04 -1980987.82 1100000.00 T= 13205.99 K 2026-07-26 13:36:33,925 INFO - step #29 R -3304276.09 -2288227.49 -2016048.60 1000000.00 T= 13044.24 K 2026-07-26 13:36:36,206 INFO - step #30 T -3484690.96 -2330475.44 -2054215.52 900000.00 T= 12691.32 K 2026-07-26 13:36:36,514 INFO - step #31 R -3462584.36 -2316933.51 -2045650.85 900000.00 T= 12647.20 K 2026-07-26 13:36:36,735 INFO - step #32 R -3484690.96 -2330475.44 -2054215.52 900000.00 T= 12617.79 K 2026-07-26 13:36:37,077 INFO - step #33 R -3253616.39 -2263001.06 -1990615.34 1000000.00 T= 12573.68 K 2026-07-26 13:36:37,215 INFO - step #34 T -3473212.98 -2394378.24 -2078834.74 1000000.00 T= 12558.97 K 2026-07-26 13:36:38,555 INFO - step #35 R -3190342.82 -2407824.76 -2082518.06 1300000.00 T= 12338.40 K 2026-07-26 13:36:38,777 INFO - step #36 R -3474175.80 -2391269.63 -2082906.17 1000000.00 T= 12308.99 K 2026-07-26 13:36:41,642 INFO - step #37 R -3298460.79 -2266860.01 -2031600.78 1000000.00 T= 11867.84 K 2026-07-26 13:36:41,950 INFO - step #38 R -3288815.35 -2273566.78 -2015248.58 1000000.00 T= 11823.72 K 2026-07-26 13:36:42,171 INFO - step #39 R -3354280.58 -2304249.59 -2050030.99 1000000.00 T= 11794.31 K 2026-07-26 13:36:43,780 INFO - step #40 R -3321521.21 -2283309.73 -2038211.48 1000000.00 T= 11529.62 K 2026-07-26 13:36:45,547 INFO - step #41 R -3302735.93 -2276562.74 -2026173.19 1000000.00 T= 11235.52 K 2026-07-26 13:36:46,984 INFO - step #42 R -3465168.85 -2384956.58 -2080212.27 1000000.00 T= 11000.24 K 2026-07-26 13:36:48,034 INFO - step #43 R -3471364.03 -2387114.05 -2084249.98 1000000.00 T= 10882.60 K 2026-07-26 13:36:49,519 INFO - step #44 R -3636397.27 -2426637.02 -2109760.24 900000.00 T= 10647.32 K 2026-07-26 13:36:49,836 INFO - step #45 R -3618292.12 -2415796.84 -2102495.28 900000.00 T= 10603.21 K 2026-07-26 13:36:50,259 INFO - step #46 R -3592339.57 -2389722.96 -2102616.61 900000.00 T= 10544.39 K 2026-07-26 13:36:54,168 INFO - step #47 R -3636581.17 -2424706.31 -2111874.86 900000.00 T= 9882.66 K 2026-07-26 13:37:00,408 INFO - step #48 R -3637584.60 -2425709.73 -2111874.86 900000.00 T= 8809.20 K 2026-07-26 13:37:04,353 INFO - step #49 R -3606701.25 -2404702.55 -2101998.70 900000.00 T= 8221.00 K 2026-07-26 13:37:05,115 INFO - step #50 R -3637740.76 -2422584.92 -2115155.84 900000.00 T= 8103.36 K 2026-07-26 13:37:08,966 INFO - step #51 R -3627381.60 -2416129.72 -2111251.87 900000.00 T= 7456.34 K 2026-07-26 13:37:09,319 INFO - step #52 R -3636002.65 -2424127.79 -2111874.86 900000.00 T= 7412.22 K 2026-07-26 13:37:09,710 INFO - step #53 R -3624634.07 -2414494.95 -2110139.12 900000.00 T= 7353.40 K 2026-07-26 13:37:22,337 INFO - step #54 R -3630494.79 -2422040.27 -2108454.52 900000.00 T= 5235.88 K 2026-07-26 13:37:25,796 INFO - step #55 R -3629751.49 -2422234.14 -2107517.35 900000.00 T= 4662.39 K 2026-07-26 13:37:39,420 INFO - step #56 R -3627658.88 -2424065.24 -2103593.63 900000.00 T= 2324.29 K 2026-07-26 13:37:43,363 INFO - step #57 R -3639241.05 -2422280.25 -2116960.81 900000.00 T= 1662.57 K 2026-07-26 13:37:44,384 INFO - step #58 R -3625105.23 -2419367.06 -2105738.17 900000.00 T= 1500.81 K 2026-07-26 13:37:49,222 INFO - step #59 R -3625105.23 -2419367.06 -2105738.17 900000.00 T= 794.97 K 2026-07-26 13:37:49,984 INFO - step #60 R -3627658.88 -2424065.24 -2103593.63 900000.00 T= 677.33 K 2026-07-26 13:37:53,010 INFO - save short traj 2026-07-26 13:37:53,083 INFO - save best.pdb 2026-07-26 13:37:53,153 INFO - save plot e_step.png 2026-07-26 13:37:53,690 INFO - done 2026-07-26 13:37:54,335 INFO - start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_436/na-prot_436.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 13:37:54,820 INFO - step #1 T -2399630.07 -2093875.65 -1905754.42 1600000.00 T= 15000.00 K 2026-07-26 13:37:54,953 INFO - step #2 T -2181234.47 -2096381.79 -1884852.68 1800000.00 T= 14985.30 K 2026-07-26 13:37:55,172 INFO - step #3 R -2195522.28 -2287667.11 -2007855.16 2100000.00 T= 14955.89 K 2026-07-26 13:37:55,385 INFO - step #4 T -2185386.58 -2178479.68 -1906906.90 1900000.00 T= 14926.48 K 2026-07-26 13:37:55,763 INFO - step #5 T -2252305.08 -2208967.10 -1943337.98 1900000.00 T= 14867.66 K 2026-07-26 13:37:56,306 INFO - step #6 T -2233833.92 -2191938.80 -1941895.13 1900000.00 T= 14779.43 K 2026-07-26 13:37:56,662 INFO - step #7 T -2659023.06 -2283101.40 -1975921.66 1600000.00 T= 14735.31 K 2026-07-26 13:37:57,224 INFO - step #8 R -2784802.74 -2155032.78 -1929769.96 1300000.00 T= 14647.08 K 2026-07-26 13:37:57,360 INFO - step #9 R -2585404.10 -2203646.01 -1981758.10 1600000.00 T= 14632.38 K 2026-07-26 13:37:57,915 INFO - step #10 T -2193457.26 -2277268.57 -2016188.69 2100000.00 T= 14544.15 K 2026-07-26 13:37:58,051 INFO - step #11 T -3021962.00 -2339641.03 -2082320.97 1400000.00 T= 14529.44 K 2026-07-26 13:37:58,877 INFO - step #12 R -3122173.60 -2390645.82 -2131527.78 1400000.00 T= 14397.10 K 2026-07-26 13:38:00,920 INFO - step #13 R -3046372.89 -2422130.99 -2124241.90 1500000.00 T= 14073.59 K 2026-07-26 13:38:01,147 INFO - step #14 R -3047016.27 -2333611.06 -2113405.21 1400000.00 T= 14044.18 K 2026-07-26 13:38:01,464 INFO - step #15 R -3006651.36 -2329863.96 -2076787.40 1400000.00 T= 14000.06 K 2026-07-26 13:38:01,966 INFO - step #16 R -3051981.75 -2348923.64 -2103058.11 1400000.00 T= 13926.54 K 2026-07-26 13:38:02,282 INFO - step #17 R -3280503.74 -2424451.48 -2156052.26 1300000.00 T= 13882.42 K 2026-07-26 13:38:03,752 INFO - step #18 R -3216813.17 -2282738.80 -2034074.37 1100000.00 T= 13661.85 K 2026-07-26 13:38:06,095 INFO - step #19 T -3312552.97 -2324770.00 -2087782.97 1100000.00 T= 13264.81 K 2026-07-26 13:38:06,749 INFO - step #20 R -3271879.57 -2412325.28 -2159554.29 1300000.00 T= 13161.88 K 2026-07-26 13:38:08,691 INFO - step #21 R -3148503.97 -2393945.10 -2154558.87 1400000.00 T= 12867.78 K 2026-07-26 13:38:09,259 INFO - step #22 R -3125652.10 -2375067.93 -2150584.17 1400000.00 T= 12779.55 K 2026-07-26 13:38:09,480 INFO - step #23 T -3168178.52 -2395235.26 -2172943.26 1400000.00 T= 12750.14 K 2026-07-26 13:38:11,551 INFO - step #24 T -3228448.56 -2307877.85 -2020570.71 1100000.00 T= 12397.22 K 2026-07-26 13:38:12,350 INFO - step #25 T -2982542.11 -2370169.02 -2112373.09 1500000.00 T= 12264.87 K 2026-07-26 13:38:12,997 INFO - step #26 R -2930631.36 -2342014.56 -2088616.80 1500000.00 T= 12191.35 K 2026-07-26 13:38:13,135 INFO - step #27 R -3023654.84 -2240857.28 -1982797.56 1200000.00 T= 12176.64 K 2026-07-26 13:38:13,872 INFO - step #28 R -3249747.67 -2231443.70 -2018303.96 1000000.00 T= 12059.00 K 2026-07-26 13:38:14,864 INFO - step #29 R -3067915.88 -2259000.49 -2008915.39 1200000.00 T= 11897.25 K 2026-07-26 13:38:15,327 INFO - step #30 R -2942874.28 -2355685.95 -2087188.32 1500000.00 T= 11823.72 K 2026-07-26 13:38:15,459 INFO - step #31 R -3055757.14 -2241762.97 -2013994.17 1200000.00 T= 11809.02 K 2026-07-26 13:38:15,593 INFO - step #32 R -3105965.62 -2206870.54 -1999095.08 1100000.00 T= 11794.31 K 2026-07-26 13:38:16,003 INFO - step #33 R -3100661.17 -2411493.47 -2089167.70 1400000.00 T= 11764.90 K 2026-07-26 13:38:16,136 INFO - step #34 R -3060323.42 -2183763.10 -1976560.33 1100000.00 T= 11750.20 K 2026-07-26 13:38:16,269 INFO - step #35 T -2826805.87 -2108606.18 -1918199.70 1200000.00 T= 11735.49 K 2026-07-26 13:38:16,407 INFO - step #36 R -2980033.06 -2307934.35 -2072098.71 1400000.00 T= 11720.79 K 2026-07-26 13:38:16,625 INFO - step #37 R -2970233.65 -2326778.00 -2043455.64 1400000.00 T= 11691.38 K 2026-07-26 13:38:16,759 INFO - step #38 R -2982392.33 -2363274.12 -2119118.21 1500000.00 T= 11676.67 K 2026-07-26 13:38:17,480 INFO - step #39 R -3037815.50 -2348386.59 -2089428.91 1400000.00 T= 11559.03 K 2026-07-26 13:38:17,635 INFO - step #40 T -3048003.84 -2350026.53 -2097977.30 1400000.00 T= 11544.33 K 2026-07-26 13:38:18,443 INFO - step #41 R -3059839.58 -2345779.09 -2114060.49 1400000.00 T= 11456.10 K 2026-07-26 13:38:18,581 INFO - step #42 R -3057276.16 -2346359.07 -2110917.08 1400000.00 T= 11441.39 K 2026-07-26 13:38:18,718 INFO - step #43 R -3067981.05 -2351945.57 -2116035.47 1400000.00 T= 11426.69 K 2026-07-26 13:38:19,204 INFO - step #44 R -3083919.75 -2353113.20 -2130806.56 1400000.00 T= 11353.16 K 2026-07-26 13:38:19,768 INFO - step #45 R -3123961.08 -2375073.50 -2148887.58 1400000.00 T= 11264.93 K 2026-07-26 13:38:19,993 INFO - step #46 R -3132315.27 -2373436.49 -2158878.78 1400000.00 T= 11235.52 K 2026-07-26 13:38:21,584 INFO - step #47 T -3048195.19 -2388505.46 -2159689.74 1500000.00 T= 10970.83 K 2026-07-26 13:38:22,487 INFO - step #48 R -3060815.95 -2244462.97 -2016352.98 1200000.00 T= 10823.78 K 2026-07-26 13:38:22,960 INFO - step #49 R -3037107.20 -2233483.67 -2003623.53 1200000.00 T= 10750.26 K 2026-07-26 13:38:23,719 INFO - step #50 T -3092447.83 -2215466.51 -1976981.33 1100000.00 T= 10676.73 K 2026-07-26 13:38:24,287 INFO - step #51 R -3027996.60 -2234546.13 -1993450.47 1200000.00 T= 10588.50 K 2026-07-26 13:38:24,423 INFO - step #52 R -3112113.10 -2294768.80 -2017344.30 1200000.00 T= 10573.80 K 2026-07-26 13:38:24,812 INFO - step #53 R -3224266.16 -2409090.27 -2115175.89 1300000.00 T= 10514.98 K 2026-07-26 13:38:25,046 INFO - step #54 R -3147610.46 -2245452.51 -2002157.95 1100000.00 T= 10485.57 K 2026-07-26 13:38:26,174 INFO - step #55 R -3239228.56 -2313119.67 -2026108.89 1100000.00 T= 10294.40 K 2026-07-26 13:38:26,389 INFO - step #56 R -3617327.37 -2404654.01 -2112673.36 900000.00 T= 10264.99 K 2026-07-26 13:38:41,621 INFO - step #57 T -3531300.01 -2343326.80 -2087973.22 900000.00 T= 7706.32 K 2026-07-26 13:38:42,272 INFO - step #58 R -3538572.85 -2346303.46 -2092269.39 900000.00 T= 7603.39 K 2026-07-26 13:38:47,613 INFO - step #59 R -3541702.16 -2347201.57 -2094500.60 900000.00 T= 6691.68 K 2026-07-26 13:38:49,784 INFO - step #60 R -3540915.21 -2346414.61 -2094500.60 900000.00 T= 6353.46 K 2026-07-26 13:38:51,386 INFO - step #61 R -3520383.87 -2339811.04 -2080572.83 900000.00 T= 6088.77 K 2026-07-26 13:38:52,298 INFO - step #62 R -3168411.04 -2309149.31 -2059261.72 1200000.00 T= 5941.72 K 2026-07-26 13:38:53,303 INFO - step #63 T -3254230.49 -2261540.23 -1992690.26 1000000.00 T= 5779.97 K 2026-07-26 13:38:54,362 INFO - step #64 R -3306465.45 -2290663.77 -2015801.69 1000000.00 T= 5603.51 K 2026-07-26 13:38:55,794 INFO - step #65 R -3295546.01 -2293162.80 -2002383.21 1000000.00 T= 5441.75 K 2026-07-26 13:38:56,645 INFO - step #66 R -3424056.71 -2307568.05 -2016488.65 900000.00 T= 5309.41 K 2026-07-26 13:39:00,635 INFO - step #67 R -3424395.16 -2305747.89 -2018647.27 900000.00 T= 4632.98 K 2026-07-26 13:39:02,091 INFO - step #68 R -3424087.99 -2307079.89 -2017008.10 900000.00 T= 4397.70 K 2026-07-26 13:39:06,954 INFO - step #69 R -3409918.28 -2292776.12 -2017142.17 900000.00 T= 3574.22 K 2026-07-26 13:39:11,409 INFO - step #70 R -3433620.15 -2308601.73 -2025018.42 900000.00 T= 2809.56 K 2026-07-26 13:39:11,964 INFO - step #71 T -3514779.07 -2428676.96 -2086102.11 1000000.00 T= 2721.33 K 2026-07-26 13:39:14,294 INFO - step #72 R -3655214.52 -2437896.53 -2117317.99 900000.00 T= 2324.29 K 2026-07-26 13:39:15,099 INFO - step #73 R -3660783.44 -2435155.56 -2125627.88 900000.00 T= 2191.95 K 2026-07-26 13:39:19,200 INFO - step #74 R -3645817.01 -2431648.00 -2114169.01 900000.00 T= 1603.75 K 2026-07-26 13:39:24,897 INFO - step #75 R -3661263.73 -2437712.48 -2123551.24 900000.00 T= 647.92 K 2026-07-26 13:39:27,742 INFO - save short traj 2026-07-26 13:39:27,803 INFO - save best.pdb 2026-07-26 13:39:27,827 INFO - save plot e_step.png 2026-07-26 13:39:28,239 INFO - done