2026-07-26 23:20:02,387 INFO - start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_4975/na-prot_4975.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 23:20:03,025 INFO - step #1 T -2506904.59 -2377305.81 -2229598.77 2100000.00 T= 15000.00 K 2026-07-26 23:20:03,309 INFO - step #2 T -2929543.32 -2400255.09 -2229288.23 1700000.00 T= 14970.59 K 2026-07-26 23:20:03,813 INFO - step #3 R -2927652.07 -2400656.39 -2226995.68 1700000.00 T= 14911.77 K 2026-07-26 23:20:06,025 INFO - step #4 T -2931343.99 -2379340.23 -2252003.76 1700000.00 T= 14647.08 K 2026-07-26 23:20:06,212 INFO - step #5 R -2931343.99 -2379340.23 -2252003.76 1700000.00 T= 14632.38 K 2026-07-26 23:20:07,328 INFO - step #6 R -2905597.04 -2376265.59 -2229331.45 1700000.00 T= 14500.03 K 2026-07-26 23:20:07,628 INFO - step #7 R -2889901.98 -2369599.28 -2220302.70 1700000.00 T= 14470.62 K 2026-07-26 23:20:08,589 INFO - step #8 T -2881233.62 -2200223.07 -2081010.56 1400000.00 T= 14352.98 K 2026-07-26 23:20:09,205 INFO - 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step #21 R -2448242.50 -2501043.79 -2347198.71 2400000.00 T= 14455.92 K 2026-07-26 23:22:17,770 INFO - step #22 R -2386070.87 -2489062.74 -2297008.13 2400000.00 T= 14441.21 K 2026-07-26 23:22:18,120 INFO - step #23 T -2531117.80 -2510189.70 -2320928.10 2300000.00 T= 14426.51 K 2026-07-26 23:22:18,977 INFO - step #24 T -2657430.32 -2254009.24 -2103421.08 1700000.00 T= 14323.57 K 2026-07-26 23:22:19,378 INFO - step #25 T -2815886.76 -2385163.97 -2230722.79 1800000.00 T= 14279.46 K 2026-07-26 23:22:19,779 INFO - step #26 T -3016955.93 -2544468.31 -2372487.62 1900000.00 T= 14235.34 K 2026-07-26 23:22:19,955 INFO - step #27 T -3084466.55 -2244170.59 -2040295.95 1200000.00 T= 14220.64 K 2026-07-26 23:22:21,567 INFO - step #28 T -3012600.62 -2342914.67 -2169685.95 1500000.00 T= 14014.77 K 2026-07-26 23:22:21,850 INFO - step #29 R -2889187.24 -2402706.99 -2186480.25 1700000.00 T= 13985.36 K 2026-07-26 23:22:22,242 INFO - step #30 R -2904932.66 -2413059.09 -2191873.56 1700000.00 T= 13970.65 K 2026-07-26 23:22:22,420 INFO - step #31 R -2968902.49 -2379586.67 -2189315.82 1600000.00 T= 13955.95 K 2026-07-26 23:22:22,931 INFO - step #32 T -2973997.39 -2306811.76 -2067185.64 1400000.00 T= 13897.13 K 2026-07-26 23:22:23,450 INFO - step #33 T -3069007.63 -2495251.39 -2273756.24 1700000.00 T= 13838.31 K 2026-07-26 23:22:23,625 INFO - step #34 R -3037386.89 -2487589.46 -2249797.42 1700000.00 T= 13823.60 K 2026-07-26 23:22:23,801 INFO - step #35 T -3191164.11 -2401960.73 -2189203.38 1400000.00 T= 13808.90 K 2026-07-26 23:22:23,973 INFO - step #36 T -3103353.68 -2313689.56 -2089664.12 1300000.00 T= 13794.19 K 2026-07-26 23:22:24,960 INFO - step #37 R -3143846.40 -2338873.41 -2104972.99 1300000.00 T= 13705.96 K 2026-07-26 23:22:26,485 INFO - step #38 R -3066286.57 -2305798.07 -2060488.50 1300000.00 T= 13514.80 K 2026-07-26 23:22:26,767 INFO - step #39 T -3269778.10 -2302880.83 -2066897.27 1100000.00 T= 13485.39 K 2026-07-26 23:22:27,479 INFO - step #40 R -3339748.46 -2285898.18 -2053850.28 1000000.00 T= 13397.16 K 2026-07-26 23:22:27,922 INFO - step #41 R -3320257.00 -2270467.88 -2049789.12 1000000.00 T= 13353.04 K 2026-07-26 23:22:28,674 INFO - step #42 R -2981576.59 -2224084.06 -1957492.54 1200000.00 T= 13264.81 K 2026-07-26 23:22:29,070 INFO - step #43 R -2973539.21 -2219800.49 -1953738.72 1200000.00 T= 13220.70 K 2026-07-26 23:22:29,829 INFO - step #44 R -3055036.60 -2279374.63 -1975661.97 1200000.00 T= 13132.47 K 2026-07-26 23:22:30,330 INFO - step #45 R -3048506.41 -2271086.01 -1977420.40 1200000.00 T= 13073.65 K 2026-07-26 23:22:30,502 INFO - step #46 R -2955898.80 -2213984.38 -1941914.43 1200000.00 T= 13058.94 K 2026-07-26 23:22:31,123 INFO - step #47 R -3054530.07 -2272795.13 -1981734.95 1200000.00 T= 13029.53 K 2026-07-26 23:22:31,734 INFO - step #48 R -3071607.88 -2283564.49 -1988043.39 1200000.00 T= 12956.01 K 2026-07-26 23:22:32,128 INFO - step #49 R -3255021.93 -2287363.33 -2067658.60 1100000.00 T= 12911.89 K 2026-07-26 23:22:32,307 INFO - step #50 R -3248493.53 -2284614.33 -2063879.20 1100000.00 T= 12897.19 K 2026-07-26 23:22:32,495 INFO - step #51 R -3321029.20 -2267603.88 -2053425.32 1000000.00 T= 12882.48 K 2026-07-26 23:22:33,208 INFO - step #52 R -3313916.41 -2267400.02 -2046516.39 1000000.00 T= 12794.25 K 2026-07-26 23:22:34,031 INFO - step #53 T -3235451.02 -2298359.96 -2037091.05 1100000.00 T= 12691.32 K 2026-07-26 23:22:35,184 INFO - step #54 T -2841296.78 -2437732.75 -2203564.03 1800000.00 T= 12544.27 K 2026-07-26 23:22:35,689 INFO - step #55 T -2803026.39 -2218566.12 -1984460.27 1400000.00 T= 12485.45 K 2026-07-26 23:22:35,863 INFO - step #56 R -3025306.29 -2279332.37 -2045973.93 1300000.00 T= 12470.74 K 2026-07-26 23:22:36,169 INFO - step #57 T -3019193.55 -2258498.14 -2060695.41 1300000.00 T= 12441.33 K 2026-07-26 23:22:36,989 INFO - step #58 R -3020357.12 -2259661.71 -2060695.41 1300000.00 T= 12397.22 K 2026-07-26 23:22:37,165 INFO - step #59 R -2960483.32 -2237357.63 -2023125.69 1300000.00 T= 12382.51 K 2026-07-26 23:22:38,004 INFO - step #60 R -2959501.99 -2400561.27 -2158940.72 1600000.00 T= 12279.58 K 2026-07-26 23:22:39,860 INFO - step #61 T -2899924.08 -2356825.06 -2143099.02 1600000.00 T= 12044.30 K 2026-07-26 23:22:40,163 INFO - step #62 T -2735981.56 -2311215.93 -2124765.62 1700000.00 T= 12014.89 K 2026-07-26 23:22:40,340 INFO - step #63 R -2753766.06 -2322175.00 -2131591.06 1700000.00 T= 12000.18 K 2026-07-26 23:22:41,066 INFO - step #64 T -3098899.57 -2288393.74 -2110505.83 1300000.00 T= 11911.95 K 2026-07-26 23:22:41,912 INFO - step #65 R -3270575.45 -2259125.58 -2111449.86 1100000.00 T= 11809.02 K 2026-07-26 23:22:42,746 INFO - step #66 R -3273924.61 -2216050.95 -2057873.66 1000000.00 T= 11706.08 K 2026-07-26 23:22:43,677 INFO - step #67 T -3357961.51 -2150663.65 -2007297.86 800000.00 T= 11588.44 K 2026-07-26 23:22:44,397 INFO - step #68 T -3275708.77 -2123092.51 -1952616.26 800000.00 T= 11500.21 K 2026-07-26 23:22:44,796 INFO - step #69 R -3264675.09 -2115203.23 -1949471.86 800000.00 T= 11456.10 K 2026-07-26 23:22:47,275 INFO - step #70 T -3082626.84 -2305777.46 -2076849.38 1300000.00 T= 11206.11 K 2026-07-26 23:22:48,924 INFO - step #71 R -2951235.13 -2147124.42 -2004110.71 1200000.00 T= 11000.24 K 2026-07-26 23:22:49,102 INFO - step #72 R -3003118.11 -2200944.75 -2002173.36 1200000.00 T= 10985.54 K 2026-07-26 23:22:49,279 INFO - step #73 T -2884321.34 -1957845.34 -1826476.00 900000.00 T= 10970.83 K 2026-07-26 23:22:49,451 INFO - step #74 R -2876744.01 -2015245.84 -1861498.17 1000000.00 T= 10956.13 K 2026-07-26 23:22:49,624 INFO - step #75 R -2306360.78 -1925824.61 -1780536.17 1400000.00 T= 10941.42 K 2026-07-26 23:22:49,795 INFO - step #76 R -2259175.10 -1900398.59 -1758776.51 1400000.00 T= 10926.72 K 2026-07-26 23:22:50,184 INFO - step #77 T -3106052.64 -2139991.74 -1966060.89 1000000.00 T= 10882.60 K 2026-07-26 23:22:51,108 INFO - step #78 R -2986867.32 -2147246.67 -1939620.65 1100000.00 T= 10764.96 K 2026-07-26 23:22:51,611 INFO - step #79 R -2654043.55 -2291842.01 -2062201.54 1700000.00 T= 10706.14 K 2026-07-26 23:22:51,786 INFO - step #80 T -2795371.09 -2236860.54 -2058510.55 1500000.00 T= 10691.44 K 2026-07-26 23:22:52,070 INFO - step #81 R -2789613.99 -2234257.35 -2055356.63 1500000.00 T= 10662.03 K 2026-07-26 23:22:52,244 INFO - step #82 T -2540130.57 -2281616.99 -2058513.58 1800000.00 T= 10647.32 K 2026-07-26 23:22:52,419 INFO - step #83 R -2667275.54 -2396241.55 -2171033.99 1900000.00 T= 10632.62 K 2026-07-26 23:22:53,146 INFO - step #84 R -2680999.82 -2372991.99 -2208007.83 1900000.00 T= 10544.39 K 2026-07-26 23:22:53,540 INFO - step #85 T -3268026.09 -2227354.12 -2040671.97 1000000.00 T= 10500.27 K 2026-07-26 23:22:56,125 INFO - step #86 T -3356585.63 -2265061.73 -2091523.90 1000000.00 T= 10250.29 K 2026-07-26 23:22:57,646 INFO - step #87 R -3462904.77 -2274195.55 -2088709.22 900000.00 T= 10059.12 K 2026-07-26 23:23:05,137 INFO - step #88 R -3462477.08 -2273767.87 -2088709.22 900000.00 T= 9059.18 K 2026-07-26 23:23:09,308 INFO - step #89 R -3368820.42 -2275895.01 -2092925.41 1000000.00 T= 8500.39 K 2026-07-26 23:23:10,446 INFO - step #90 R -3349043.46 -2269489.66 -2079553.81 1000000.00 T= 8353.34 K 2026-07-26 23:23:11,420 INFO - step #91 T -3293768.32 -2273947.53 -2119820.79 1100000.00 T= 8235.70 K 2026-07-26 23:23:13,325 INFO - step #92 R -3392984.46 -2271575.69 -2121408.77 1000000.00 T= 7985.72 K 2026-07-26 23:23:20,101 INFO - step #93 R -3435576.76 -2301914.37 -2133662.39 1000000.00 T= 7088.71 K 2026-07-26 23:23:23,371 INFO - step #94 R -3392984.46 -2271575.69 -2121408.77 1000000.00 T= 6662.27 K 2026-07-26 23:23:29,154 INFO - step #95 R -3389941.95 -2270657.60 -2119284.35 1000000.00 T= 5882.90 K 2026-07-26 23:23:29,666 INFO - step #96 R -3406497.03 -2282549.04 -2123947.99 1000000.00 T= 5824.08 K 2026-07-26 23:23:39,369 INFO - step #97 T -3286700.73 -2233730.59 -2052970.15 1000000.00 T= 4647.68 K 2026-07-26 23:23:41,034 INFO - step #98 R -3313284.61 -2250758.17 -2062526.44 1000000.00 T= 4441.81 K 2026-07-26 23:23:41,437 INFO - step #99 R -3411760.37 -2241378.61 -2070381.76 900000.00 T= 4397.70 K 2026-07-26 23:23:53,828 INFO - step #100 R -3406810.07 -2247084.80 -2059725.27 900000.00 T= 2750.74 K 2026-07-26 23:24:07,442 INFO - step #101 R -3443085.76 -2260362.26 -2082723.49 900000.00 T= 927.32 K 2026-07-26 23:24:13,490 INFO - save short traj 2026-07-26 23:24:13,592 INFO - save best.pdb 2026-07-26 23:24:13,615 INFO - save plot e_step.png 2026-07-26 23:24:14,072 INFO - done