2026-09-28 15:53:15,573 INFO - start - parameters: File name /home/rpdock/web/media/jobs/9af8942e-5c0d-4581-a9a4-b854422d5dfe//ref_struc/prot-na_2977/prot-na_2977.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 15:53:17,006 INFO - step #1 R -2746240.81 -1773222.85 -1473017.96 500000.00 T= 14950.15 K 2026-09-28 15:53:17,426 INFO - step #2 T -2873484.68 -1769306.98 -1504177.69 400000.00 T= 14900.31 K 2026-09-28 15:53:18,368 INFO - step #3 R -2870267.32 -1765227.32 -1505040.00 400000.00 T= 14700.92 K 2026-09-28 15:53:18,711 INFO - step #4 R -2971479.13 -1807327.94 -1464151.19 300000.00 T= 14651.07 K 2026-09-28 15:53:20,785 INFO - step #5 R -2980499.52 -1807098.02 -1473401.50 300000.00 T= 14202.44 K 2026-09-28 15:53:21,147 INFO - step #6 R -2957481.70 -1731513.30 -1425968.40 200000.00 T= 14152.59 K 2026-09-28 15:53:21,697 INFO - step #7 R -2870733.52 -1746463.48 -1424270.05 300000.00 T= 14052.90 K 2026-09-28 15:53:22,846 INFO - step #8 T -2907071.31 -1748139.47 -1558931.84 400000.00 T= 13853.51 K 2026-09-28 15:53:23,400 INFO - step #9 R -3089647.45 -1836323.46 -1553323.99 300000.00 T= 13753.81 K 2026-09-28 15:53:29,450 INFO - step #10 R -2946735.02 -1777401.75 -1569333.27 400000.00 T= 12358.08 K 2026-09-28 15:53:30,028 INFO - step #11 T -2899330.60 -1765361.57 -1433969.04 300000.00 T= 12258.39 K 2026-09-28 15:53:30,419 INFO - step #12 R -2911736.76 -1764096.68 -1447640.07 300000.00 T= 12208.54 K 2026-09-28 15:53:31,210 INFO - step #13 R -2881521.98 -1739812.13 -1441709.85 300000.00 T= 12108.85 K 2026-09-28 15:53:31,562 INFO - step #14 T -3300001.14 -1838076.26 -1561924.87 100000.00 T= 12059.00 K 2026-09-28 15:53:41,376 INFO - step #15 R -3112442.25 -1742056.98 -1570385.26 200000.00 T= 9666.32 K 2026-09-28 15:53:42,126 INFO - step #16 T -2871923.65 -1684725.47 -1487198.19 300000.00 T= 9516.78 K 2026-09-28 15:53:43,403 INFO - step #17 R -2847918.11 -1674525.23 -1473392.88 300000.00 T= 9317.39 K 2026-09-28 15:53:43,753 INFO - step #18 T -2556789.03 -1789110.11 -1567678.92 800000.00 T= 9267.54 K 2026-09-28 15:53:44,099 INFO - step #19 T -2660383.71 -1768553.73 -1591829.98 700000.00 T= 9217.69 K 2026-09-28 15:53:44,689 INFO - step #20 R -2724301.84 -1798803.30 -1625498.55 700000.00 T= 9118.00 K 2026-09-28 15:53:46,252 INFO - step #21 T -3130202.72 -1801907.22 -1628295.50 300000.00 T= 8769.07 K 2026-09-28 15:53:47,201 INFO - step #22 T -3023257.62 -1793957.42 -1629300.20 400000.00 T= 8669.37 K 2026-09-28 15:53:48,385 INFO - step #23 T -3083707.84 -1854092.66 -1529615.18 300000.00 T= 8420.14 K 2026-09-28 15:53:50,341 INFO - step #24 R -3060546.61 -1906761.15 -1553785.46 400000.00 T= 7971.51 K 2026-09-28 15:53:51,113 INFO - step #25 R -3183046.60 -1922465.57 -1560581.03 300000.00 T= 7821.97 K 2026-09-28 15:53:53,101 INFO - step #26 R -3119736.10 -1865286.37 -1554449.74 300000.00 T= 7373.34 K 2026-09-28 15:53:53,652 INFO - step #27 R -3237967.76 -1880964.15 -1657003.61 300000.00 T= 7273.64 K 2026-09-28 15:53:55,521 INFO - step #28 R -3443734.28 -1981444.26 -1662290.02 200000.00 T= 6974.56 K 2026-09-28 15:54:03,223 INFO - step #29 R -3449961.90 -1981444.26 -1668517.64 200000.00 T= 5130.20 K 2026-09-28 15:54:06,007 INFO - step #30 R -3455088.71 -1985037.51 -1670051.21 200000.00 T= 4482.19 K 2026-09-28 15:54:06,991 INFO - step #31 R -3452526.25 -1988157.78 -1664368.47 200000.00 T= 4282.80 K 2026-09-28 15:54:10,173 INFO - step #32 R -3448626.09 -1982346.19 -1666279.90 200000.00 T= 3535.08 K 2026-09-28 15:54:24,650 INFO - save short traj 2026-09-28 15:54:24,908 INFO - save best.pdb 2026-09-28 15:54:24,931 INFO - save plot e_step.png 2026-09-28 15:54:25,359 INFO - done 2026-09-28 15:54:26,291 INFO - start - parameters: File name /home/rpdock/web/media/jobs/9af8942e-5c0d-4581-a9a4-b854422d5dfe//ref_struc/prot-na_2977/prot-na_2977.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 15:54:27,439 INFO - step #1 T -2824597.85 -1805350.56 -1519247.29 500000.00 T= 15000.00 K 2026-09-28 15:54:27,836 INFO - step #2 T -2554454.95 -1655037.28 -1399417.67 500000.00 T= 14950.15 K 2026-09-28 15:54:28,180 INFO - step #3 T -2718047.94 -1687543.00 -1430504.94 400000.00 T= 14900.31 K 2026-09-28 15:54:28,521 INFO - step #4 R -2728245.96 -1691615.40 -1436630.56 400000.00 T= 14850.46 K 2026-09-28 15:54:29,138 INFO - step #5 T -2785571.04 -1776899.09 -1508671.95 500000.00 T= 14750.76 K 2026-09-28 15:54:29,672 INFO - step #6 R -2780964.20 -1777304.08 -1503660.12 500000.00 T= 14651.07 K 2026-09-28 15:54:30,013 INFO - step #7 R -2758843.65 -1684417.48 -1474426.16 400000.00 T= 14601.22 K 2026-09-28 15:54:31,112 INFO - step #8 R -2705095.42 -1701510.96 -1403584.46 400000.00 T= 14401.83 K 2026-09-28 15:54:31,467 INFO - step #9 R -2735880.94 -1740939.93 -1394941.00 400000.00 T= 14351.98 K 2026-09-28 15:54:32,004 INFO - step #10 T -2632934.54 -1604898.38 -1328036.16 300000.00 T= 14302.14 K 2026-09-28 15:54:33,165 INFO - step #11 T -2261790.94 -1476569.44 -1285221.50 500000.00 T= 14052.90 K 2026-09-28 15:54:33,515 INFO - step #12 T -2458279.84 -1524798.32 -1233481.53 300000.00 T= 14003.05 K 2026-09-28 15:54:33,860 INFO - step #13 R -2526602.60 -1585048.14 -1341554.46 400000.00 T= 13953.20 K 2026-09-28 15:54:34,469 INFO - step #14 R -2744304.85 -1610110.16 -1334194.69 200000.00 T= 13903.36 K 2026-09-28 15:54:35,018 INFO - step #15 R -2746507.81 -1615249.24 -1331258.56 200000.00 T= 13803.66 K 2026-09-28 15:54:35,554 INFO - step #16 R -2723972.51 -1601510.58 -1322461.93 200000.00 T= 13703.97 K 2026-09-28 15:54:35,897 INFO - step #17 T -2740348.36 -1652655.97 -1487692.39 400000.00 T= 13654.12 K 2026-09-28 15:54:37,388 INFO - step #18 R -2750279.66 -1665828.19 -1484451.46 400000.00 T= 13404.88 K 2026-09-28 15:54:37,732 INFO - step #19 T -2439105.85 -1478293.51 -1260812.34 300000.00 T= 13355.03 K 2026-09-28 15:54:38,072 INFO - step #20 T -2609124.87 -1601191.96 -1407932.90 400000.00 T= 13305.19 K 2026-09-28 15:54:38,812 INFO - step #21 T -2560879.57 -1577546.87 -1383332.70 400000.00 T= 13155.64 K 2026-09-28 15:54:39,368 INFO - step #22 R -2592375.69 -1589778.28 -1402597.42 400000.00 T= 13055.95 K 2026-09-28 15:54:40,145 INFO - step #23 T -2458827.55 -1487768.95 -1271058.60 300000.00 T= 13006.10 K 2026-09-28 15:54:40,904 INFO - step #24 R -2521997.44 -1510320.92 -1311676.52 300000.00 T= 12856.56 K 2026-09-28 15:54:42,263 INFO - step #25 R -2459441.80 -1487157.04 -1272284.75 300000.00 T= 12557.47 K 2026-09-28 15:54:43,012 INFO - step #26 R -2461123.00 -1494606.15 -1166516.85 200000.00 T= 12407.93 K 2026-09-28 15:54:43,556 INFO - step #27 T -2909647.01 -1712910.56 -1396736.45 200000.00 T= 12308.24 K 2026-09-28 15:54:45,312 INFO - step #28 R -2701573.46 -1606544.91 -1395028.56 300000.00 T= 11909.46 K 2026-09-28 15:54:46,199 INFO - step #29 R -2666244.80 -1663608.66 -1402636.14 400000.00 T= 11859.61 K 2026-09-28 15:54:46,548 INFO - step #30 R -2638307.31 -1646817.37 -1391489.94 400000.00 T= 11809.76 K 2026-09-28 15:54:48,495 INFO - step #31 R -2667181.52 -1661807.05 -1405374.47 400000.00 T= 11361.14 K 2026-09-28 15:54:48,838 INFO - step #32 R -2667181.52 -1661807.05 -1405374.47 400000.00 T= 11311.29 K 2026-09-28 15:54:49,391 INFO - step #33 T -2729532.62 -1745841.11 -1483691.51 500000.00 T= 11211.59 K 2026-09-28 15:54:49,931 INFO - step #34 R -2756477.32 -1754316.66 -1502160.66 500000.00 T= 11111.90 K 2026-09-28 15:54:50,881 INFO - step #35 R -2744019.08 -1731370.48 -1412648.59 400000.00 T= 10912.51 K 2026-09-28 15:54:51,877 INFO - step #36 R -2566862.45 -1666433.85 -1400428.60 500000.00 T= 10713.12 K 2026-09-28 15:54:52,900 INFO - step #37 R -3248865.60 -1869668.28 -1679197.32 300000.00 T= 10663.27 K 2026-09-28 15:54:53,277 INFO - step #38 R -3235078.81 -1853088.43 -1681990.38 300000.00 T= 10613.42 K 2026-09-28 15:54:54,232 INFO - step #39 R -3229238.27 -1847106.00 -1682132.27 300000.00 T= 10414.03 K 2026-09-28 15:54:55,214 INFO - step #40 R -3089494.28 -1847004.01 -1642490.27 400000.00 T= 10214.64 K 2026-09-28 15:54:58,027 INFO - step #41 R -3092191.59 -1842636.93 -1649554.67 400000.00 T= 9566.63 K 2026-09-28 15:54:58,384 INFO - step #42 R -3081294.84 -1831144.19 -1650150.65 400000.00 T= 9516.78 K 2026-09-28 15:55:01,159 INFO - step #43 R -3197580.64 -1857166.32 -1640414.32 300000.00 T= 8868.76 K 2026-09-28 15:55:04,185 INFO - step #44 T -3149837.75 -1933790.80 -1616046.95 400000.00 T= 8170.90 K 2026-09-28 15:55:10,284 INFO - step #45 R -3085827.18 -1891217.01 -1594610.17 400000.00 T= 6725.32 K 2026-09-28 15:55:16,078 INFO - step #46 R -3080226.49 -1896445.00 -1683781.48 500000.00 T= 5578.83 K 2026-09-28 15:55:16,487 INFO - step #47 R -3081491.81 -1897305.23 -1684186.58 500000.00 T= 5528.98 K 2026-09-28 15:55:19,469 INFO - step #48 R -3105112.89 -1913006.40 -1692106.49 500000.00 T= 4831.12 K 2026-09-28 15:55:19,872 INFO - step #49 T -3154769.15 -1933085.39 -1721683.76 500000.00 T= 4781.27 K 2026-09-28 15:55:21,646 INFO - step #50 R -3154342.07 -1931323.47 -1723018.60 500000.00 T= 4382.49 K 2026-09-28 15:55:22,006 INFO - step #51 R -3153037.21 -1935845.47 -1717191.73 500000.00 T= 4332.64 K 2026-09-28 15:55:22,592 INFO - step #52 R -3153984.92 -1940749.54 -1713235.38 500000.00 T= 4232.95 K 2026-09-28 15:55:23,351 INFO - step #53 T -3074219.74 -1935403.30 -1638816.44 500000.00 T= 4083.41 K 2026-09-28 15:55:23,709 INFO - step #54 R -3065749.97 -1928439.67 -1637310.30 500000.00 T= 4033.56 K 2026-09-28 15:55:24,460 INFO - step #55 R -3090068.15 -1942249.27 -1647818.88 500000.00 T= 3884.02 K 2026-09-28 15:55:26,242 INFO - step #56 R -3079965.38 -1937177.64 -1642787.75 500000.00 T= 3485.24 K 2026-09-28 15:55:27,216 INFO - step #57 R -3069960.71 -1932117.27 -1637843.43 500000.00 T= 3285.85 K 2026-09-28 15:55:27,789 INFO - step #58 R -3107600.14 -1945819.82 -1661780.33 500000.00 T= 3186.15 K 2026-09-28 15:55:29,234 INFO - step #59 R -3118051.22 -1955210.21 -1662841.01 500000.00 T= 3136.31 K 2026-09-28 15:55:30,594 INFO - step #60 R -3122948.39 -1963145.54 -1659802.85 500000.00 T= 2837.22 K 2026-09-28 15:55:31,983 INFO - step #61 T -3157257.80 -1992738.76 -1664519.04 500000.00 T= 2538.14 K 2026-09-28 15:55:35,618 INFO - step #62 R -3258377.31 -1984558.00 -1673819.32 400000.00 T= 1690.73 K 2026-09-28 15:55:39,408 INFO - step #63 T -3336375.58 -1982582.08 -1653793.50 300000.00 T= 793.47 K 2026-09-28 15:55:43,386 INFO - save short traj 2026-09-28 15:55:43,569 INFO - save best.pdb 2026-09-28 15:55:43,595 INFO - save plot e_step.png 2026-09-28 15:55:44,010 INFO - done