2026-02-16 14:28:41,187 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-02-16 14:28:41,817 INFO - step #1 R 426209.23 -2485252.44 -2188538.32 5100000.00 T= 15000.00 K 2026-02-16 14:28:41,993 INFO - step #2 R -429009.87 -2495612.38 -2233397.49 4300000.00 T= 14985.30 K 2026-02-16 14:28:42,164 INFO - step #3 R -897693.57 -2481911.67 -2215781.90 3800000.00 T= 14970.59 K 2026-02-16 14:28:42,458 INFO - step #4 T -1035325.49 -2514872.11 -2220453.38 3700000.00 T= 14941.18 K 2026-02-16 14:28:42,751 INFO - step #5 R -964753.01 -2447773.77 -2216979.24 3700000.00 T= 14911.77 K 2026-02-16 14:28:43,272 INFO - step #6 R -913491.19 -2498134.22 -2215356.97 3800000.00 T= 14852.95 K 2026-02-16 14:28:43,744 INFO - step #7 T -967137.62 -2450192.91 -2216944.71 3700000.00 T= 14808.84 K 2026-02-16 14:28:44,978 INFO - step #8 R -1350560.79 -2434977.01 -2215583.78 3300000.00 T= 14661.79 K 2026-02-16 14:28:46,585 INFO - step #9 R -1317599.02 -2426531.34 -2191067.68 3300000.00 T= 14470.62 K 2026-02-16 14:28:46,758 INFO - step #10 T -1379147.75 -2483334.94 -2195812.81 3300000.00 T= 14455.92 K 2026-02-16 14:28:47,169 INFO - step #11 R -1423617.67 -2509784.54 -2213833.13 3300000.00 T= 14411.80 K 2026-02-16 14:28:47,342 INFO - step #12 T -1244250.64 -2588644.28 -2255606.36 3600000.00 T= 14397.10 K 2026-02-16 14:28:48,819 INFO - step #13 R -1335773.49 -2526576.26 -2209197.22 3400000.00 T= 14235.34 K 2026-02-16 14:28:49,106 INFO - step #14 T -1478456.73 -2469773.40 -2208683.33 3200000.00 T= 14205.93 K 2026-02-16 14:28:49,396 INFO - step #15 R -1334940.05 -2493632.89 -2241307.16 3400000.00 T= 14176.52 K 2026-02-16 14:28:49,928 INFO - step #16 T -1722224.65 -2612372.86 -2309851.79 3200000.00 T= 14117.70 K 2026-02-16 14:28:50,350 INFO - step #17 T -1542575.50 -2448531.51 -2194044.00 3100000.00 T= 14073.59 K 2026-02-16 14:28:51,241 INFO - step #18 T -1628425.63 -2403406.43 -2125019.20 2900000.00 T= 13970.65 K 2026-02-16 14:28:52,381 INFO - step #19 R -1551858.34 -2453298.38 -2198559.96 3100000.00 T= 13853.01 K 2026-02-16 14:28:53,275 INFO - step #20 R -1599080.98 -2482200.31 -2216880.67 3100000.00 T= 13750.08 K 2026-02-16 14:28:54,528 INFO - step #21 T -1557189.66 -2568747.79 -2288441.87 3300000.00 T= 13603.03 K 2026-02-16 14:28:54,948 INFO - step #22 R -2072725.74 -2700164.08 -2372561.66 3000000.00 T= 13558.91 K 2026-02-16 14:28:58,831 INFO - step #23 R -2037054.17 -2680153.85 -2356900.33 3000000.00 T= 13103.06 K 2026-02-16 14:29:00,537 INFO - step #24 R -2006796.84 -2664931.20 -2341865.64 3000000.00 T= 12926.60 K 2026-02-16 14:29:01,863 INFO - step #25 R -1727974.92 -2622604.25 -2305370.67 3200000.00 T= 12779.55 K 2026-02-16 14:29:03,578 INFO - step #26 R -1876386.64 -2646715.47 -2329671.17 3100000.00 T= 12588.38 K 2026-02-16 14:29:03,876 INFO - step #27 R -2050327.80 -2686309.71 -2364018.10 3000000.00 T= 12558.97 K 2026-02-16 14:29:22,492 INFO - step #28 R -2050327.80 -2686309.71 -2364018.10 3000000.00 T= 10441.45 K 2026-02-16 14:29:29,548 INFO - step #29 R -1993523.77 -2656906.84 -2336616.93 3000000.00 T= 9617.97 K 2026-02-16 14:29:30,091 INFO - step #30 R -2159744.56 -2631866.94 -2327877.62 2800000.00 T= 9559.15 K 2026-02-16 14:29:30,630 INFO - step #31 R -2172787.71 -2641302.17 -2331485.54 2800000.00 T= 9500.33 K 2026-02-16 14:29:32,160 INFO - step #32 T -2095326.96 -2616993.25 -2278333.71 2800000.00 T= 9323.87 K 2026-02-16 14:29:33,285 INFO - step #33 T -2112731.50 -2659319.59 -2353411.90 2900000.00 T= 9191.53 K 2026-02-16 14:29:36,144 INFO - step #34 T -2141869.79 -2628644.92 -2313224.88 2800000.00 T= 8853.31 K 2026-02-16 14:29:39,244 INFO - step #35 R -2251738.61 -2633688.32 -2318050.29 2700000.00 T= 8529.80 K 2026-02-16 14:29:44,196 INFO - step #36 T -2241408.99 -2692415.73 -2348993.26 2800000.00 T= 7941.60 K 2026-02-16 14:29:45,096 INFO - step #37 R -2230973.88 -2684126.69 -2346847.18 2800000.00 T= 7838.67 K 2026-02-16 14:29:45,631 INFO - step #38 T -2402422.84 -2684690.73 -2317732.11 2600000.00 T= 7779.85 K 2026-02-16 14:29:51,901 INFO - step #39 R -2398486.97 -2678798.32 -2319688.65 2600000.00 T= 7029.89 K 2026-02-16 14:30:01,993 INFO - step #40 T -2266729.52 -2650311.59 -2316417.93 2700000.00 T= 5838.79 K 2026-02-16 14:30:05,982 INFO - step #41 R -2263968.91 -2649761.30 -2314207.60 2700000.00 T= 5441.75 K 2026-02-16 14:30:25,442 INFO - step #42 R -2405294.74 -2672601.10 -2332693.64 2600000.00 T= 3147.77 K 2026-02-16 14:30:33,191 INFO - step #43 R -2401711.78 -2670455.53 -2331256.26 2600000.00 T= 2236.06 K 2026-02-16 14:30:39,289 INFO - step #44 R -2406581.45 -2675703.58 -2330877.87 2600000.00 T= 1515.52 K 2026-02-16 14:30:47,073 INFO - step #45 R -2406581.45 -2675703.58 -2330877.87 2600000.00 T= 589.10 K 2026-02-16 14:30:47,614 INFO - step #46 R -2406581.45 -2675703.58 -2330877.87 2600000.00 T= 530.28 K 2026-02-16 14:30:50,467 INFO - save short traj 2026-02-16 14:30:50,536 INFO - save best.pdb 2026-02-16 14:30:50,560 INFO - save plot e_step.png 2026-02-16 14:30:50,990 INFO - done 2026-02-16 14:30:51,608 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-02-16 14:30:52,251 INFO - step #1 R 691725.60 -2536158.08 -2172116.32 5400000.00 T= 15000.00 K 2026-02-16 14:30:52,427 INFO - step #2 T 508121.72 -2527936.95 -2263941.33 5300000.00 T= 14985.30 K 2026-02-16 14:30:52,602 INFO - step #3 T 471067.83 -2576348.84 -2352583.33 5400000.00 T= 14970.59 K 2026-02-16 14:30:52,779 INFO - step #4 T 351149.45 -2603330.23 -2345520.32 5300000.00 T= 14955.89 K 2026-02-16 14:30:52,953 INFO - step #5 T -331809.12 -2598100.54 -2333708.58 4600000.00 T= 14941.18 K 2026-02-16 14:30:53,728 INFO - step #6 T -1176658.77 -2548513.42 -2228145.34 3600000.00 T= 14852.95 K 2026-02-16 14:31:00,979 INFO - step #7 R -1204613.78 -2548096.70 -2256517.08 3600000.00 T= 14000.06 K 2026-02-16 14:31:01,422 INFO - step #8 R -1138335.27 -2529350.63 -2208984.64 3600000.00 T= 13955.95 K 2026-02-16 14:31:02,525 INFO - step #9 T -1297725.83 -2646737.43 -2350988.40 3700000.00 T= 13838.31 K 2026-02-16 14:31:03,819 INFO - step #10 R -1297803.62 -2646815.22 -2350988.40 3700000.00 T= 13705.96 K 2026-02-16 14:31:05,222 INFO - step #11 R -952303.14 -2685044.34 -2367258.80 4100000.00 T= 13544.21 K 2026-02-16 14:31:05,897 INFO - step #12 R -1341246.20 -2665383.45 -2375862.75 3700000.00 T= 13470.68 K 2026-02-16 14:31:09,154 INFO - step #13 R -1331054.79 -2659769.76 -2371285.03 3700000.00 T= 13088.35 K 2026-02-16 14:31:11,555 INFO - step #14 R -1279803.19 -2639377.91 -2340425.28 3700000.00 T= 12823.66 K 2026-02-16 14:31:13,517 INFO - step #15 R -1297803.62 -2646815.22 -2350988.40 3700000.00 T= 12603.09 K 2026-02-16 14:31:14,859 INFO - step #16 R -1319318.82 -2656618.01 -2362700.81 3700000.00 T= 12456.04 K 2026-02-16 14:31:20,579 INFO - step #17 R -1320066.56 -2654323.18 -2365743.37 3700000.00 T= 11823.72 K 2026-02-16 14:31:23,396 INFO - step #18 R -1281166.86 -2641884.69 -2339282.18 3700000.00 T= 11500.21 K 2026-02-16 14:31:35,858 INFO - step #19 R -1301407.54 -2649588.98 -2351818.56 3700000.00 T= 9956.19 K 2026-02-16 14:31:36,962 INFO - step #20 R -1310631.47 -2653918.20 -2356713.28 3700000.00 T= 9823.84 K 2026-02-16 14:31:37,134 INFO - step #21 R -1357827.90 -2684452.79 -2373375.11 3700000.00 T= 9809.14 K 2026-02-16 14:31:38,709 INFO - step #22 R -1287628.50 -2643536.92 -2344091.58 3700000.00 T= 9647.38 K 2026-02-16 14:31:40,095 INFO - step #23 R -1297975.28 -2640760.77 -2357214.51 3700000.00 T= 9485.63 K 2026-02-16 14:31:40,733 INFO - step #24 R -1293671.02 -2641913.15 -2351757.87 3700000.00 T= 9412.10 K 2026-02-16 14:31:46,503 INFO - step #25 R -1168476.71 -2619505.52 -2348971.19 3800000.00 T= 8691.56 K 2026-02-16 14:31:48,276 INFO - step #26 R -1321997.46 -2650685.50 -2371311.96 3700000.00 T= 8470.98 K 2026-02-16 14:31:49,087 INFO - step #27 T -1350865.55 -2661899.62 -2388965.93 3700000.00 T= 8412.16 K 2026-02-16 14:31:50,637 INFO - step #28 R -1351502.82 -2668584.57 -2382918.25 3700000.00 T= 8235.70 K 2026-02-16 14:31:50,821 INFO - step #29 R -1365213.79 -2676504.00 -2388709.78 3700000.00 T= 8221.00 K 2026-02-16 14:31:51,170 INFO - step #30 R -1450218.26 -2663948.56 -2386269.70 3600000.00 T= 8191.59 K 2026-02-16 14:31:58,193 INFO - step #31 R -1361046.94 -2672733.61 -2388313.33 3700000.00 T= 7338.70 K 2026-02-16 14:31:59,420 INFO - step #32 R -1343215.38 -2664467.06 -2378748.32 3700000.00 T= 7191.65 K 2026-02-16 14:32:01,782 INFO - step #33 R -1471280.95 -2691100.07 -2380180.88 3600000.00 T= 6941.66 K 2026-02-16 14:32:05,261 INFO - step #34 R -1473376.03 -2689648.29 -2383727.74 3600000.00 T= 6544.63 K 2026-02-16 14:32:28,645 INFO - step #35 R -1479918.00 -2692585.83 -2387332.16 3600000.00 T= 3794.79 K 2026-02-16 14:32:41,162 INFO - step #36 R -1479918.00 -2692585.83 -2387332.16 3600000.00 T= 2339.00 K 2026-02-16 14:32:54,880 INFO - step #37 R -1480704.76 -2684817.05 -2395887.71 3600000.00 T= 794.97 K 2026-02-16 14:32:57,593 INFO - step #38 R -1487874.75 -2694452.14 -2393422.61 3600000.00 T= 500.87 K 2026-02-16 14:32:59,761 INFO - save short traj 2026-02-16 14:32:59,831 INFO - save best.pdb 2026-02-16 14:32:59,854 INFO - save plot e_step.png 2026-02-16 14:33:00,283 INFO - done