2026-02-16 14:24:21,803 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-02-16 14:24:22,691 INFO - step #1 R -61263.92 -2470880.79 -2190383.13 4600000.00 T= 14970.59 K 2026-02-16 14:24:23,471 INFO - step #2 T 368816.09 -2541834.93 -2289348.98 5200000.00 T= 14882.36 K 2026-02-16 14:24:23,652 INFO - step #3 R -943599.84 -2571430.59 -2272169.25 3900000.00 T= 14867.66 K 2026-02-16 14:24:25,017 INFO - step #4 R -956812.75 -2579462.36 -2277350.39 3900000.00 T= 14705.90 K 2026-02-16 14:24:25,436 INFO - step #5 R -858971.30 -2542281.77 -2216689.53 3900000.00 T= 14661.79 K 2026-02-16 14:24:25,667 INFO - step #6 R -455937.99 -2536121.11 -2219816.89 4300000.00 T= 14647.08 K 2026-02-16 14:24:26,082 INFO - step #7 T -661320.09 -2663626.83 -2297693.26 4300000.00 T= 14602.97 K 2026-02-16 14:24:26,747 INFO - step #8 R -1182262.51 -2603195.69 -2279066.82 3700000.00 T= 14529.44 K 2026-02-16 14:24:26,926 INFO - step #9 T -1140759.35 -2679276.48 -2361482.87 3900000.00 T= 14514.74 K 2026-02-16 14:24:27,954 INFO - step #10 T -994117.25 -2559698.10 -2234419.15 3800000.00 T= 14397.10 K 2026-02-16 14:24:28,135 INFO - step #11 T -805914.82 -2554927.59 -2250987.23 4000000.00 T= 14382.39 K 2026-02-16 14:24:28,653 INFO - step #12 R -509120.59 -2515240.97 -2193879.62 4200000.00 T= 14338.28 K 2026-02-16 14:24:28,952 INFO - step #13 R -305425.38 -2439228.47 -2166196.91 4300000.00 T= 14308.87 K 2026-02-16 14:24:29,739 INFO - step #14 R -265086.66 -2533649.96 -2231436.70 4500000.00 T= 14220.64 K 2026-02-16 14:24:30,891 INFO - step #15 R -241298.73 -2531896.20 -2209402.53 4500000.00 T= 14088.29 K 2026-02-16 14:24:31,192 INFO - step #16 T 68238.43 -2546322.86 -2185438.70 4800000.00 T= 14058.88 K 2026-02-16 14:24:31,617 INFO - step #17 R 61819.75 -2549998.59 -2188181.65 4800000.00 T= 14014.77 K 2026-02-16 14:24:31,801 INFO - step #18 T -315652.54 -2453353.54 -2162299.00 4300000.00 T= 14000.06 K 2026-02-16 14:24:32,961 INFO - step #19 R -319129.70 -2471381.98 -2147747.72 4300000.00 T= 13882.42 K 2026-02-16 14:24:34,229 INFO - step #20 R -347686.91 -2476825.85 -2170861.06 4300000.00 T= 13735.37 K 2026-02-16 14:24:37,209 INFO - step #21 R -364642.09 -2434748.89 -2129893.20 4200000.00 T= 13382.45 K 2026-02-16 14:24:37,745 INFO - step #22 R -341843.08 -2534783.07 -2207060.01 4400000.00 T= 13323.63 K 2026-02-16 14:24:39,142 INFO - step #23 R -405529.59 -2451261.81 -2154267.78 4200000.00 T= 13161.88 K 2026-02-16 14:24:41,085 INFO - step #24 R -381084.51 -2444106.39 -2136978.12 4200000.00 T= 12956.01 K 2026-02-16 14:24:41,620 INFO - step #25 R -364890.17 -2435722.02 -2129168.15 4200000.00 T= 12897.19 K 2026-02-16 14:24:42,872 INFO - step #26 T 268309.45 -2488060.00 -2143630.55 4900000.00 T= 12750.14 K 2026-02-16 14:24:43,284 INFO - step #27 R 114481.08 -2377129.68 -2008389.24 4500000.00 T= 12706.02 K 2026-02-16 14:24:43,706 INFO - step #28 R -177685.93 -2407210.25 -2070475.68 4300000.00 T= 12661.91 K 2026-02-16 14:24:43,885 INFO - step #29 T -240032.93 -2345041.53 -1994991.40 4100000.00 T= 12647.20 K 2026-02-16 14:24:44,060 INFO - step #30 R -529087.35 -2365782.54 -1963304.81 3800000.00 T= 12632.50 K 2026-02-16 14:24:45,385 INFO - step #31 R -236005.40 -2347884.66 -1988120.74 4100000.00 T= 12500.15 K 2026-02-16 14:24:45,561 INFO - step #32 R -235459.17 -2345815.45 -1989643.72 4100000.00 T= 12485.45 K 2026-02-16 14:24:45,737 INFO - step #33 R -222554.57 -2339763.60 -1982790.97 4100000.00 T= 12470.74 K 2026-02-16 14:24:46,030 INFO - step #34 R -600547.50 -2421497.56 -1979049.93 3800000.00 T= 12441.33 K 2026-02-16 14:24:47,504 INFO - step #35 R -600547.50 -2421497.56 -1979049.93 3800000.00 T= 12264.87 K 2026-02-16 14:24:48,033 INFO - step #36 R -538119.39 -2389320.28 -1948799.11 3800000.00 T= 12206.05 K 2026-02-16 14:24:48,920 INFO - step #37 R -224881.03 -2340830.80 -1984050.24 4100000.00 T= 12103.12 K 2026-02-16 14:24:49,093 INFO - step #38 T -1064602.97 -2442173.18 -2022429.78 3400000.00 T= 12088.41 K 2026-02-16 14:24:51,422 INFO - step #39 R -1480430.72 -2385064.46 -1995366.26 2900000.00 T= 11838.43 K 2026-02-16 14:24:55,407 INFO - step #40 R -1266344.47 -2390937.87 -1975406.61 3100000.00 T= 11353.16 K 2026-02-16 14:24:56,875 INFO - step #41 T -1151892.71 -2417715.96 -2034176.74 3300000.00 T= 11176.70 K 2026-02-16 14:24:57,977 INFO - step #42 R -1155494.61 -2439468.08 -2116026.53 3400000.00 T= 11044.36 K 2026-02-16 14:24:58,269 INFO - step #43 R -1272930.04 -2459165.67 -2113764.36 3300000.00 T= 11014.95 K 2026-02-16 14:24:58,801 INFO - step #44 T -1113399.16 -2419281.01 -2094118.15 3400000.00 T= 10956.13 K 2026-02-16 14:24:59,212 INFO - step #45 R -1130230.71 -2428483.58 -2101747.13 3400000.00 T= 10912.01 K 2026-02-16 14:24:59,389 INFO - step #46 R -1160665.67 -2444238.81 -2116426.86 3400000.00 T= 10897.31 K 2026-02-16 14:24:59,804 INFO - step #47 R -1365466.03 -2422934.62 -2042531.41 3100000.00 T= 10853.19 K 2026-02-16 14:25:00,712 INFO - step #48 R -1396369.68 -2439348.59 -2057021.10 3100000.00 T= 10794.37 K 2026-02-16 14:25:08,301 INFO - step #49 T -1386490.62 -2425108.74 -1961381.88 3000000.00 T= 9882.66 K 2026-02-16 14:25:09,761 INFO - step #50 R -1471086.74 -2416703.73 -1954383.02 2900000.00 T= 9706.20 K 2026-02-16 14:25:20,620 INFO - step #51 R -1488113.43 -2425358.14 -1962755.29 2900000.00 T= 8382.75 K 2026-02-16 14:25:21,491 INFO - step #52 R -1477331.37 -2414433.04 -1962898.33 2900000.00 T= 8279.82 K 2026-02-16 14:25:26,822 INFO - step #53 R -1471086.74 -2416703.73 -1954383.02 2900000.00 T= 7618.09 K 2026-02-16 14:25:28,276 INFO - step #54 R -1383256.78 -2424391.84 -1958864.94 3000000.00 T= 7441.63 K 2026-02-16 14:25:28,556 INFO - step #55 R -1389183.75 -2432950.06 -1956233.69 3000000.00 T= 7412.22 K 2026-02-16 14:25:29,826 INFO - step #56 R -1257520.37 -2503124.20 -2054396.17 3300000.00 T= 7265.17 K 2026-02-16 14:25:30,120 INFO - step #57 T -1428681.39 -2484418.62 -2044262.77 3100000.00 T= 7235.76 K 2026-02-16 14:25:35,178 INFO - step #58 T -1511130.62 -2530211.33 -2080919.29 3100000.00 T= 6706.38 K 2026-02-16 14:25:36,582 INFO - step #59 T -1355755.31 -2485649.65 -2070105.66 3200000.00 T= 6544.63 K 2026-02-16 14:25:36,994 INFO - step #60 R -1322880.53 -2350990.76 -1971889.77 3000000.00 T= 6500.51 K 2026-02-16 14:25:37,525 INFO - step #61 R -1493538.49 -2395420.28 -1998118.21 2900000.00 T= 6441.69 K 2026-02-16 14:25:37,701 INFO - step #62 R -1490876.64 -2392488.65 -1998387.99 2900000.00 T= 6426.99 K 2026-02-16 14:25:40,128 INFO - step #63 R -1500523.45 -2394755.39 -2005768.06 2900000.00 T= 6132.89 K 2026-02-16 14:25:43,246 INFO - step #64 R -1389681.18 -2396410.15 -1993271.03 3000000.00 T= 5750.56 K 2026-02-16 14:25:48,716 INFO - step #65 R -1503793.90 -2507764.79 -2096029.11 3100000.00 T= 5088.83 K 2026-02-16 14:25:49,590 INFO - step #66 R -1670980.48 -2546901.09 -2124079.39 3000000.00 T= 4985.90 K 2026-02-16 14:25:52,026 INFO - step #67 R -1639364.67 -2537279.11 -2102085.56 3000000.00 T= 4691.80 K 2026-02-16 14:25:54,602 INFO - step #68 R -1720706.67 -2537240.34 -2083466.33 2900000.00 T= 4382.99 K 2026-02-16 14:26:06,829 INFO - step #69 R -1800666.66 -2468454.80 -2032211.86 2700000.00 T= 3044.84 K 2026-02-16 14:26:30,288 INFO - save short traj 2026-02-16 14:26:30,354 INFO - save best.pdb 2026-02-16 14:26:30,384 INFO - save plot e_step.png 2026-02-16 14:26:30,815 INFO - done 2026-02-16 14:26:31,583 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-02-16 14:26:32,459 INFO - step #1 R -188504.64 -2486386.32 -2202118.32 4500000.00 T= 14970.59 K 2026-02-16 14:26:32,637 INFO - step #2 R -58003.04 -2462922.96 -2195080.07 4600000.00 T= 14955.89 K 2026-02-16 14:26:33,044 INFO - step #3 R -85886.06 -2385148.66 -2100737.40 4400000.00 T= 14911.77 K 2026-02-16 14:26:33,217 INFO - step #4 T 66647.50 -2387676.42 -2145676.08 4600000.00 T= 14897.07 K 2026-02-16 14:26:33,630 INFO - step #5 T -445549.04 -2576402.90 -2269146.14 4400000.00 T= 14852.95 K 2026-02-16 14:26:34,229 INFO - step #6 T -573201.95 -2531047.68 -2242154.27 4200000.00 T= 14794.13 K 2026-02-16 14:26:34,887 INFO - step #7 R -986467.70 -2541127.52 -2245340.19 3800000.00 T= 14720.61 K 2026-02-16 14:26:37,583 INFO - step #8 R -1134324.04 -2571914.06 -2262409.99 3700000.00 T= 14397.10 K 2026-02-16 14:26:38,122 INFO - step #9 R -1125445.03 -2569294.01 -2256151.02 3700000.00 T= 14338.28 K 2026-02-16 14:26:38,659 INFO - step #10 T -591516.48 -2511313.78 -2180202.70 4100000.00 T= 14279.46 K 2026-02-16 14:26:39,084 INFO - step #11 T -1198514.08 -2729477.37 -2369036.71 3900000.00 T= 14235.34 K 2026-02-16 14:26:39,966 INFO - step #12 R -1186188.27 -2720460.66 -2365727.61 3900000.00 T= 14147.11 K 2026-02-16 14:26:42,706 INFO - step #13 R -1288100.54 -2685402.26 -2302698.28 3700000.00 T= 13823.60 K 2026-02-16 14:26:44,448 INFO - step #14 R -1418880.78 -2692706.91 -2326173.87 3600000.00 T= 13617.73 K 2026-02-16 14:26:47,902 INFO - step #15 R -1407376.82 -2689393.72 -2317983.10 3600000.00 T= 13205.99 K 2026-02-16 14:26:51,171 INFO - step #16 R -1427936.86 -2698600.66 -2329336.20 3600000.00 T= 12838.37 K 2026-02-16 14:26:54,743 INFO - step #17 R -1401946.29 -2689349.48 -2312596.81 3600000.00 T= 12411.92 K 2026-02-16 14:26:57,938 INFO - step #18 R -1412260.23 -2688089.70 -2324170.53 3600000.00 T= 12029.59 K 2026-02-16 14:27:08,360 INFO - step #19 T -1659673.85 -2648788.49 -2310885.36 3300000.00 T= 10838.49 K 2026-02-16 14:27:09,014 INFO - step #20 R -1579293.94 -2719309.75 -2359984.19 3500000.00 T= 10764.96 K 2026-02-16 14:27:16,215 INFO - step #21 R -1553308.43 -2706531.51 -2346776.91 3500000.00 T= 9912.07 K 2026-02-16 14:27:16,749 INFO - step #22 R -1924363.66 -2691481.83 -2332881.83 3100000.00 T= 9853.25 K 2026-02-16 14:27:18,372 INFO - step #23 R -1934361.91 -2701357.89 -2333004.03 3100000.00 T= 9691.50 K 2026-02-16 14:27:19,542 INFO - step #24 R -1931390.60 -2698374.78 -2333015.81 3100000.00 T= 9559.15 K 2026-02-16 14:27:25,845 INFO - step #25 R -1911342.93 -2685175.17 -2326167.76 3100000.00 T= 8809.20 K 2026-02-16 14:27:28,303 INFO - step #26 R -1918878.46 -2697694.88 -2321183.58 3100000.00 T= 8515.10 K 2026-02-16 14:27:29,815 INFO - step #27 R -1922652.78 -2695204.21 -2327448.57 3100000.00 T= 8338.64 K 2026-02-16 14:27:34,300 INFO - step #28 R -1608233.15 -2634951.87 -2273281.28 3300000.00 T= 7809.26 K 2026-02-16 14:27:36,333 INFO - step #29 R -1756999.21 -2657103.83 -2299895.38 3200000.00 T= 7603.39 K 2026-02-16 14:27:37,630 INFO - step #30 R -1927642.22 -2695911.51 -2331730.71 3100000.00 T= 7456.34 K 2026-02-16 14:27:38,402 INFO - step #31 R -1922586.92 -2692676.38 -2329910.55 3100000.00 T= 7368.11 K 2026-02-16 14:27:39,318 INFO - step #32 R -1918683.18 -2694619.96 -2324063.21 3100000.00 T= 7265.17 K 2026-02-16 14:27:39,624 INFO - step #33 R -1928975.08 -2699269.55 -2329705.53 3100000.00 T= 7235.76 K 2026-02-16 14:27:42,547 INFO - step #34 R -1897348.77 -2681672.48 -2315676.30 3100000.00 T= 6897.55 K 2026-02-16 14:27:44,776 INFO - step #35 R -1920788.30 -2688910.07 -2331878.23 3100000.00 T= 6632.86 K 2026-02-16 14:27:54,832 INFO - step #36 R -1913161.53 -2690863.22 -2322298.31 3100000.00 T= 5500.57 K 2026-02-16 14:27:58,441 INFO - step #37 R -1924171.14 -2698983.47 -2325187.66 3100000.00 T= 5074.13 K 2026-02-16 14:28:01,406 INFO - step #38 R -1918639.19 -2696972.99 -2321666.20 3100000.00 T= 4721.21 K 2026-02-16 14:28:01,965 INFO - step #39 R -1921461.65 -2698983.47 -2322478.18 3100000.00 T= 4662.39 K 2026-02-16 14:28:07,439 INFO - step #40 R -1937188.54 -2705149.33 -2332039.21 3100000.00 T= 4030.07 K 2026-02-16 14:28:20,371 INFO - step #41 R -1920116.05 -2697791.07 -2322324.98 3100000.00 T= 2486.05 K 2026-02-16 14:28:40,091 INFO - save short traj 2026-02-16 14:28:40,165 INFO - save best.pdb 2026-02-16 14:28:40,191 INFO - save plot e_step.png 2026-02-16 14:28:40,573 INFO - done