2026-10-23 21:30:35,479 INFO - start - parameters: File name /home/rpdock/web/media/jobs/f6f9702c-8193-4f6d-850f-79335bec5b3e//ref_struc/prot-na_814/prot-na_814.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 21:30:37,560 INFO - step #1 R -2284288.40 -2359868.70 -2124419.70 2200000.00 T= 14985.30 K 2026-10-23 21:30:38,188 INFO - step #2 R -2641942.41 -2321972.78 -2119969.64 1800000.00 T= 14970.59 K 2026-10-23 21:30:43,255 INFO - step #3 R -2644512.47 -2324303.19 -2120209.28 1800000.00 T= 14779.43 K 2026-10-23 21:30:46,545 INFO - step #4 T -2428967.39 -2252182.67 -2076784.72 1900000.00 T= 14661.79 K 2026-10-23 21:30:51,608 INFO - step #5 T -2257227.29 -2333817.36 -2123409.92 2200000.00 T= 14470.62 K 2026-10-23 21:30:53,476 INFO - step #6 R -2479317.29 -2399761.50 -2179555.79 2100000.00 T= 14411.80 K 2026-10-23 21:30:55,093 INFO - step #7 T -2380925.03 -2237128.46 -2043796.57 1900000.00 T= 14352.98 K 2026-10-23 21:30:56,014 INFO - step #8 T -2653979.65 -2396718.07 -2157261.58 1900000.00 T= 14323.57 K 2026-10-23 21:30:57,798 INFO - step #9 T -2620139.53 -2254081.32 -2066058.21 1700000.00 T= 14264.75 K 2026-10-23 21:30:59,425 INFO - step #10 R -2511709.08 -2192573.77 -2019135.31 1700000.00 T= 14205.93 K 2026-10-23 21:30:59,976 INFO - step #11 T -2777543.76 -2228200.44 -2049343.32 1500000.00 T= 14191.23 K 2026-10-23 21:31:05,145 INFO - step #12 R -2798201.09 -2224932.51 -2073268.57 1500000.00 T= 14000.06 K 2026-10-23 21:31:06,752 INFO - step #13 R -2806018.14 -2236202.74 -2069815.40 1500000.00 T= 13941.24 K 2026-10-23 21:31:09,490 INFO - step #14 R -2812406.78 -2241868.99 -2070537.78 1500000.00 T= 13838.31 K 2026-10-23 21:31:10,697 INFO - step #15 R -2812185.37 -2241868.99 -2070316.38 1500000.00 T= 13808.90 K 2026-10-23 21:31:11,244 INFO - step #16 R -2918021.61 -2241630.62 -2076390.99 1400000.00 T= 13794.19 K 2026-10-23 21:31:24,239 INFO - step #17 R -2988307.60 -2227961.90 -2060345.70 1300000.00 T= 13279.52 K 2026-10-23 21:31:34,527 INFO - step #18 R -2955524.76 -2209227.20 -2046297.56 1300000.00 T= 12867.78 K 2026-10-23 21:31:35,459 INFO - step #19 R -2999582.70 -2232724.95 -2066857.76 1300000.00 T= 12853.07 K 2026-10-23 21:31:39,578 INFO - step #20 R -2991075.50 -2228066.42 -2063009.09 1300000.00 T= 12691.32 K 2026-10-23 21:31:46,652 INFO - step #21 T -2966870.09 -2223812.83 -2043057.25 1300000.00 T= 12411.92 K 2026-10-23 21:31:49,713 INFO - step #22 R -2961220.16 -2214799.93 -2046420.23 1300000.00 T= 12294.28 K 2026-10-23 21:31:50,982 INFO - step #23 R -2966595.88 -2221987.38 -2044608.50 1300000.00 T= 12250.17 K 2026-10-23 21:31:56,362 INFO - step #24 R -2960159.10 -2217293.55 -2042865.56 1300000.00 T= 12059.00 K 2026-10-23 21:32:05,020 INFO - step #25 R -2981646.16 -2221324.32 -2060321.85 1300000.00 T= 11720.79 K 2026-10-23 21:32:11,372 INFO - step #26 T -2580958.25 -2114060.68 -1966897.57 1500000.00 T= 11470.80 K 2026-10-23 21:32:17,315 INFO - step #27 T -2650698.27 -2069637.67 -1881060.60 1300000.00 T= 11235.52 K 2026-10-23 21:32:18,197 INFO - step #28 R -2690028.48 -1964136.12 -1825892.36 1100000.00 T= 11206.11 K 2026-10-23 21:32:32,333 INFO - step #29 T -2662274.27 -1994223.83 -1868050.43 1200000.00 T= 10647.32 K 2026-10-23 21:32:33,482 INFO - step #30 R -2648875.21 -1987016.53 -1861858.68 1200000.00 T= 10632.62 K 2026-10-23 21:32:36,553 INFO - step #31 R -2583829.01 -2129120.75 -1954708.26 1500000.00 T= 10514.98 K 2026-10-23 21:32:37,796 INFO - step #32 R -2600161.14 -2150144.90 -1950016.24 1500000.00 T= 10470.86 K 2026-10-23 21:32:38,332 INFO - step #33 R -2530230.16 -2102482.30 -1927747.86 1500000.00 T= 10456.16 K 2026-10-23 21:32:38,859 INFO - step #34 T -2743567.29 -1986148.76 -1857418.53 1100000.00 T= 10441.45 K 2026-10-23 21:32:39,380 INFO - step #35 R -2738814.39 -1974112.37 -1864702.02 1100000.00 T= 10426.75 K 2026-10-23 21:32:39,898 INFO - step #36 R -2635840.75 -1973398.07 -1862442.68 1200000.00 T= 10412.04 K 2026-10-23 21:32:40,435 INFO - step #37 T -3075773.53 -2183077.51 -1992696.02 1100000.00 T= 10397.34 K 2026-10-23 21:32:45,828 INFO - step #38 R -3075229.75 -2198229.99 -1976999.76 1100000.00 T= 10220.88 K 2026-10-23 21:32:50,398 INFO - step #39 R -3099112.80 -2206000.11 -1993112.69 1100000.00 T= 10044.42 K 2026-10-23 21:33:25,440 INFO - step #40 R -3079171.17 -2202711.60 -1976459.57 1100000.00 T= 8720.97 K 2026-10-23 21:33:36,375 INFO - step #41 R -2933227.39 -2172595.28 -1960632.12 1200000.00 T= 8294.52 K 2026-10-23 21:33:40,522 INFO - step #42 R -3079286.57 -2190882.42 -1988404.15 1100000.00 T= 8132.77 K 2026-10-23 21:33:55,023 INFO - step #43 R -3077427.96 -2188528.80 -1988899.16 1100000.00 T= 7559.27 K 2026-10-23 21:33:57,062 INFO - step #44 R -2975402.11 -2192954.64 -1982447.47 1200000.00 T= 7485.75 K 2026-10-23 21:34:00,500 INFO - step #45 R -2969550.11 -2191026.65 -1978523.46 1200000.00 T= 7353.40 K 2026-10-23 21:34:01,053 INFO - step #46 R -3092996.94 -2193249.17 -1999747.77 1100000.00 T= 7338.70 K 2026-10-23 21:34:03,774 INFO - step #47 R -3088722.16 -2191228.25 -1997493.91 1100000.00 T= 7279.88 K 2026-10-23 21:34:08,324 INFO - step #48 R -3058881.14 -2192269.68 -1966611.46 1100000.00 T= 7103.42 K 2026-10-23 21:34:09,944 INFO - step #49 R -3074740.37 -2194233.86 -1980506.51 1100000.00 T= 7044.60 K 2026-10-23 21:34:20,847 INFO - step #50 R -3053176.49 -2190191.03 -1962985.46 1100000.00 T= 6618.15 K 2026-10-23 21:34:26,889 INFO - step #51 R -3068884.58 -2195239.41 -1973645.17 1100000.00 T= 6382.87 K 2026-10-23 21:34:31,368 INFO - step #52 R -3041109.49 -2167544.66 -1973564.83 1100000.00 T= 6206.41 K 2026-10-23 21:34:48,999 INFO - step #53 R -3053176.49 -2190191.03 -1962985.46 1100000.00 T= 5500.57 K 2026-10-23 21:34:53,208 INFO - step #54 R -3054568.41 -2181448.95 -1973119.46 1100000.00 T= 5338.82 K 2026-10-23 21:34:58,824 INFO - step #55 R -3053176.49 -2190191.03 -1962985.46 1100000.00 T= 5118.24 K 2026-10-23 21:35:00,104 INFO - step #56 R -3062708.91 -2192651.94 -1970056.97 1100000.00 T= 5074.13 K 2026-10-23 21:35:02,873 INFO - step #57 R -3075625.72 -2190047.05 -1985578.67 1100000.00 T= 4971.19 K 2026-10-23 21:35:09,278 INFO - step #58 R -3079114.65 -2190778.91 -1988335.74 1100000.00 T= 4780.03 K 2026-10-23 21:35:30,914 INFO - step #59 R -3073464.69 -2191612.50 -1981852.19 1100000.00 T= 3912.43 K 2026-10-23 21:35:32,554 INFO - step #60 R -3048386.64 -2187947.02 -1960439.62 1100000.00 T= 3853.61 K 2026-10-23 21:35:45,184 INFO - step #61 R -3093227.51 -2189267.49 -2003960.02 1100000.00 T= 3338.94 K 2026-10-23 21:36:01,192 INFO - step #62 R -3091509.85 -2200108.10 -1991401.76 1100000.00 T= 2706.62 K 2026-10-23 21:36:05,783 INFO - step #63 R -3094497.33 -2201180.46 -1993316.86 1100000.00 T= 2530.16 K 2026-10-23 21:36:15,851 INFO - step #64 R -3132396.27 -2216544.06 -2015852.21 1100000.00 T= 2133.13 K 2026-10-23 21:36:19,649 INFO - step #65 R -3129857.61 -2209252.13 -2020605.48 1100000.00 T= 1986.08 K 2026-10-23 21:37:04,126 INFO - save short traj 2026-10-23 21:37:04,341 INFO - save best.pdb 2026-10-23 21:37:04,365 INFO - save plot e_step.png 2026-10-23 21:37:04,801 INFO - done 2026-10-23 21:37:06,502 INFO - start - parameters: File name /home/rpdock/web/media/jobs/f6f9702c-8193-4f6d-850f-79335bec5b3e//ref_struc/prot-na_814/prot-na_814.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 21:37:09,241 INFO - step #1 R -2290917.53 -2359406.41 -2131511.12 2200000.00 T= 14955.89 K 2026-10-23 21:37:12,091 INFO - step #2 R -2116038.63 -2384945.53 -2131093.10 2400000.00 T= 14852.95 K 2026-10-23 21:37:12,606 INFO - step #3 R -2260017.98 -2414088.84 -2145929.14 2300000.00 T= 14838.25 K 2026-10-23 21:37:13,576 INFO - step #4 R -2505912.80 -2417771.54 -2188141.26 2100000.00 T= 14808.84 K 2026-10-23 21:37:14,810 INFO - step #5 T -2737456.31 -2433514.15 -2203942.16 1900000.00 T= 14764.72 K 2026-10-23 21:37:15,324 INFO - step #6 T -2869597.38 -2320680.97 -2148916.41 1600000.00 T= 14750.02 K 2026-10-23 21:37:17,038 INFO - step #7 R -2792338.52 -2282841.20 -2109497.32 1600000.00 T= 14691.20 K 2026-10-23 21:37:17,556 INFO - step #8 R -2978947.35 -2348701.42 -2130245.93 1500000.00 T= 14676.49 K 2026-10-23 21:37:21,886 INFO - step #9 R -2803095.63 -2312883.33 -2090212.29 1600000.00 T= 14514.74 K 2026-10-23 21:37:22,757 INFO - step #10 R -2978187.76 -2352568.49 -2125619.27 1500000.00 T= 14485.33 K 2026-10-23 21:37:28,704 INFO - step #11 R -2969773.38 -2342619.81 -2127153.58 1500000.00 T= 14250.05 K 2026-10-23 21:37:29,475 INFO - step #12 R -2970325.10 -2345085.82 -2125239.27 1500000.00 T= 14235.34 K 2026-10-23 21:37:33,282 INFO - step #13 R -2979578.17 -2349245.42 -2130332.75 1500000.00 T= 14088.29 K 2026-10-23 21:37:37,441 INFO - step #14 R -2979015.94 -2354187.22 -2124828.72 1500000.00 T= 13926.54 K 2026-10-23 21:37:44,501 INFO - step #15 R -2945644.58 -2330070.96 -2115573.61 1500000.00 T= 13647.14 K 2026-10-23 21:37:45,693 INFO - step #16 R -2911718.38 -2354815.86 -2156902.51 1600000.00 T= 13617.73 K 2026-10-23 21:37:46,209 INFO - step #17 R -2884463.92 -2339729.02 -2144734.89 1600000.00 T= 13603.03 K 2026-10-23 21:37:47,794 INFO - step #18 R -2553655.21 -2323937.08 -2129718.12 1900000.00 T= 13544.21 K 2026-10-23 21:37:51,236 INFO - step #19 R -2993881.19 -2360025.91 -2133855.27 1500000.00 T= 13411.86 K 2026-10-23 21:37:53,574 INFO - step #20 R -2943337.50 -2311264.06 -2132073.44 1500000.00 T= 13338.34 K 2026-10-23 21:37:55,179 INFO - step #21 R -2964902.18 -2321721.57 -2143180.61 1500000.00 T= 13279.52 K 2026-10-23 21:37:57,502 INFO - step #22 R -2989932.17 -2335366.85 -2154565.32 1500000.00 T= 13191.29 K 2026-10-23 21:37:59,566 INFO - step #23 R -2958847.61 -2330206.36 -2128641.26 1500000.00 T= 13117.76 K 2026-10-23 21:38:05,633 INFO - step #24 R -2948644.44 -2343218.49 -2105425.95 1500000.00 T= 12882.48 K 2026-10-23 21:38:06,660 INFO - step #25 R -2901203.35 -2319297.44 -2081905.91 1500000.00 T= 12867.78 K 2026-10-23 21:38:08,267 INFO - step #26 R -2748119.08 -2296583.06 -2051536.01 1600000.00 T= 12808.96 K 2026-10-23 21:38:09,142 INFO - step #27 R -2814107.71 -2309925.14 -2104182.57 1600000.00 T= 12779.55 K 2026-10-23 21:38:10,020 INFO - step #28 R -2731206.53 -2292762.80 -2038443.72 1600000.00 T= 12750.14 K 2026-10-23 21:38:10,893 INFO - step #29 T -2606914.55 -2230143.51 -2076771.04 1700000.00 T= 12720.73 K 2026-10-23 21:38:11,422 INFO - step #30 T -2641336.40 -2338781.05 -2102555.36 1800000.00 T= 12706.02 K 2026-10-23 21:38:13,397 INFO - step #31 T -2637273.73 -2272683.83 -2064589.91 1700000.00 T= 12632.50 K 2026-10-23 21:38:25,581 INFO - step #32 T -2924426.84 -2329584.28 -2094842.55 1500000.00 T= 12176.64 K 2026-10-23 21:38:53,198 INFO - step #33 R -2951680.45 -2346475.10 -2105205.35 1500000.00 T= 11088.47 K 2026-10-23 21:38:54,465 INFO - step #34 R -2940924.31 -2330965.60 -2109958.71 1500000.00 T= 11044.36 K 2026-10-23 21:39:01,608 INFO - step #35 R -2942092.05 -2326787.99 -2115304.06 1500000.00 T= 10764.96 K 2026-10-23 21:39:07,025 INFO - step #36 R -2945757.84 -2330453.78 -2115304.06 1500000.00 T= 10559.09 K 2026-10-23 21:39:08,303 INFO - step #37 T -2943975.07 -2339522.84 -2104452.24 1500000.00 T= 10514.98 K 2026-10-23 21:39:26,185 INFO - step #38 R -2766330.43 -2291936.77 -2074393.66 1600000.00 T= 9809.14 K 2026-10-23 21:39:30,381 INFO - step #39 R -2988429.27 -2370122.57 -2118306.70 1500000.00 T= 9691.50 K 2026-10-23 21:39:31,287 INFO - step #40 R -2984037.50 -2370086.84 -2113950.67 1500000.00 T= 9662.09 K 2026-10-23 21:39:33,264 INFO - step #41 T -2933847.62 -2293202.84 -2140644.78 1500000.00 T= 9588.56 K 2026-10-23 21:39:34,510 INFO - step #42 R -2934680.05 -2293202.84 -2141477.21 1500000.00 T= 9544.45 K 2026-10-23 21:39:48,519 INFO - step #43 T -2983370.08 -2370876.47 -2212493.61 1600000.00 T= 8985.66 K 2026-10-23 21:39:49,410 INFO - step #44 R -3007987.30 -2388917.23 -2219070.07 1600000.00 T= 8956.25 K 2026-10-23 21:39:54,021 INFO - step #45 R -2996115.31 -2382726.43 -2213388.88 1600000.00 T= 8779.79 K 2026-10-23 21:39:56,406 INFO - step #46 R -3014741.29 -2389637.66 -2225103.63 1600000.00 T= 8691.56 K 2026-10-23 21:39:59,848 INFO - step #47 R -2990227.68 -2370651.45 -2219576.23 1600000.00 T= 8559.21 K 2026-10-23 21:40:08,843 INFO - step #48 R -3192897.37 -2433544.11 -2259353.26 1500000.00 T= 8206.29 K 2026-10-23 21:40:37,888 INFO - step #49 R -3192725.45 -2433372.19 -2259353.26 1500000.00 T= 7132.83 K 2026-10-23 21:40:54,525 INFO - step #50 R -3192725.45 -2433372.19 -2259353.26 1500000.00 T= 6485.81 K 2026-10-23 21:41:29,575 INFO - step #51 R -3169447.55 -2420998.47 -2248449.07 1500000.00 T= 5103.54 K 2026-10-23 21:41:44,089 INFO - step #52 R -3161064.29 -2419294.48 -2241769.81 1500000.00 T= 4530.04 K 2026-10-23 21:41:54,213 INFO - step #53 R -3159742.58 -2419294.48 -2240448.10 1500000.00 T= 4133.01 K 2026-10-23 21:42:13,157 INFO - step #54 R -3175297.55 -2426963.99 -2248333.57 1500000.00 T= 3383.05 K 2026-10-23 21:42:42,404 INFO - step #55 R -3190344.03 -2432856.52 -2257487.52 1500000.00 T= 2221.36 K 2026-10-23 21:43:09,298 INFO - step #56 R -3190698.92 -2432276.58 -2258422.34 1500000.00 T= 1147.89 K 2026-10-23 21:43:23,294 INFO - step #57 R -3175073.04 -2425501.61 -2249571.43 1500000.00 T= 589.10 K 2026-10-23 21:43:32,524 INFO - save short traj 2026-10-23 21:43:33,939 INFO - save best.pdb 2026-10-23 21:43:33,963 INFO - save plot e_step.png 2026-10-23 21:43:34,382 INFO - done