2026-09-28 09:34:34,075 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c7e459d9-fc7f-44b3-8e8b-7bcaf29aa093//ref_struc/prot-na_5328/prot-na_5328.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 09:34:35,228 INFO - step #1 R -2464118.70 -1826080.36 -1538038.35 900000.00 T= 15000.00 K 2026-09-28 09:34:35,634 INFO - step #2 R -2491060.14 -1854669.21 -1536390.92 900000.00 T= 14950.15 K 2026-09-28 09:34:35,982 INFO - step #3 T -2858938.31 -1808603.70 -1550334.61 500000.00 T= 14900.31 K 2026-09-28 09:34:36,543 INFO - step #4 R -2893833.62 -1831672.06 -1562161.56 500000.00 T= 14800.61 K 2026-09-28 09:34:37,186 INFO - step #5 T -2914272.11 -1738254.38 -1476017.73 300000.00 T= 14700.92 K 2026-09-28 09:34:38,168 INFO - step #6 T -2866303.12 -1706057.28 -1460245.84 300000.00 T= 14501.53 K 2026-09-28 09:34:38,520 INFO - step #7 T -2742245.16 -1740308.97 -1501936.19 500000.00 T= 14451.68 K 2026-09-28 09:34:39,213 INFO - step #8 T -2937891.03 -1845027.34 -1592863.69 500000.00 T= 14351.98 K 2026-09-28 09:34:39,766 INFO - step #9 R -2927689.90 -1846050.44 -1581639.46 500000.00 T= 14252.29 K 2026-09-28 09:34:40,535 INFO - step #10 R -3036226.87 -1831342.47 -1704884.40 500000.00 T= 14152.59 K 2026-09-28 09:34:41,319 INFO - step #11 R -2990288.24 -1814081.28 -1676206.97 500000.00 T= 14003.05 K 2026-09-28 09:34:41,873 INFO - step #12 R -3077774.83 -1849881.49 -1727893.35 500000.00 T= 13903.36 K 2026-09-28 09:34:43,053 INFO - step #13 R -3105607.79 -1864870.25 -1740737.54 500000.00 T= 13654.12 K 2026-09-28 09:34:43,872 INFO - step #14 R -3186319.72 -1945181.94 -1741137.78 500000.00 T= 13554.42 K 2026-09-28 09:34:50,744 INFO - step #15 R -3057367.22 -1908906.64 -1648460.58 500000.00 T= 11959.31 K 2026-09-28 09:34:51,118 INFO - step #16 T -3038156.31 -1942339.89 -1695816.42 600000.00 T= 11909.46 K 2026-09-28 09:34:51,699 INFO - step #17 T -3053808.71 -1942773.90 -1711034.81 600000.00 T= 11809.76 K 2026-09-28 09:34:52,599 INFO - step #18 R -3018247.93 -1914546.39 -1703701.54 600000.00 T= 11710.07 K 2026-09-28 09:34:52,977 INFO - step #19 R -3014811.19 -1919410.69 -1695400.49 600000.00 T= 11660.22 K 2026-09-28 09:34:53,348 INFO - step #20 T -3026796.48 -1775040.21 -1551756.27 300000.00 T= 11610.37 K 2026-09-28 09:34:54,113 INFO - step #21 R -3017968.44 -1769556.78 -1548411.66 300000.00 T= 11460.83 K 2026-09-28 09:34:54,471 INFO - step #22 R -3050275.59 -1790019.66 -1560255.93 300000.00 T= 11410.98 K 2026-09-28 09:34:55,476 INFO - step #23 R -3141900.28 -1842510.49 -1599389.79 300000.00 T= 11311.29 K 2026-09-28 09:34:56,696 INFO - step #24 R -3141900.28 -1842510.49 -1599389.79 300000.00 T= 11062.05 K 2026-09-28 09:34:57,671 INFO - step #25 R -3150921.04 -1845833.24 -1605087.80 300000.00 T= 10862.66 K 2026-09-28 09:34:58,244 INFO - step #26 T -3098489.43 -1868595.34 -1629894.09 400000.00 T= 10762.97 K 2026-09-28 09:34:58,605 INFO - step #27 R -3283121.22 -1909238.64 -1673882.58 300000.00 T= 10713.12 K 2026-09-28 09:34:59,165 INFO - step #28 T -3306303.85 -1864155.23 -1642148.63 200000.00 T= 10613.42 K 2026-09-28 09:35:00,268 INFO - step #29 R -3321629.27 -1875063.07 -1646566.20 200000.00 T= 10513.73 K 2026-09-28 09:35:01,284 INFO - step #30 R -3283962.09 -1848794.51 -1635167.58 200000.00 T= 10314.34 K 2026-09-28 09:35:02,077 INFO - step #31 R -3265994.03 -1840373.35 -1625620.67 200000.00 T= 10164.80 K 2026-09-28 09:35:02,648 INFO - step #32 R -3318687.07 -1876612.77 -1642074.30 200000.00 T= 10065.10 K 2026-09-28 09:35:03,456 INFO - step #33 R -3300046.17 -1858726.12 -1641320.05 200000.00 T= 9915.56 K 2026-09-28 09:35:04,649 INFO - step #34 R -3310745.37 -1873632.07 -1637113.30 200000.00 T= 9666.32 K 2026-09-28 09:35:05,210 INFO - step #35 R -3294156.62 -1857101.37 -1637055.25 200000.00 T= 9566.63 K 2026-09-28 09:35:05,562 INFO - step #36 T -3292210.66 -1860731.13 -1631479.53 200000.00 T= 9516.78 K 2026-09-28 09:35:07,250 INFO - step #37 R -3292210.66 -1860731.13 -1631479.53 200000.00 T= 9317.39 K 2026-09-28 09:35:07,839 INFO - step #38 R -3300138.93 -1870580.46 -1629558.47 200000.00 T= 9217.69 K 2026-09-28 09:35:09,017 INFO - step #39 R -3316819.46 -1857542.99 -1659276.47 200000.00 T= 8968.46 K 2026-09-28 09:35:10,205 INFO - step #40 R -3340088.23 -1873697.03 -1666391.20 200000.00 T= 8719.22 K 2026-09-28 09:35:11,823 INFO - step #41 R -3309224.75 -1862783.27 -1646441.48 200000.00 T= 8370.29 K 2026-09-28 09:35:13,021 INFO - step #42 R -3336362.77 -1876415.31 -1659947.46 200000.00 T= 8121.05 K 2026-09-28 09:35:13,681 INFO - step #43 R -3332152.74 -1867009.15 -1665143.59 200000.00 T= 8021.36 K 2026-09-28 09:35:14,073 INFO - step #44 T -3329182.27 -1852550.51 -1576631.76 100000.00 T= 7971.51 K 2026-09-28 09:35:15,051 INFO - step #45 T -3294192.47 -1827147.45 -1567045.02 100000.00 T= 7772.12 K 2026-09-28 09:35:17,104 INFO - step #46 R -3194407.23 -1759511.95 -1534895.28 100000.00 T= 7522.88 K 2026-09-28 09:35:18,225 INFO - step #47 R -3225144.97 -1790300.74 -1534844.23 100000.00 T= 7323.49 K 2026-09-28 09:35:20,349 INFO - step #48 R -3331728.54 -1846145.57 -1585582.97 100000.00 T= 6874.86 K 2026-09-28 09:35:22,230 INFO - step #49 R -3264833.37 -1808731.88 -1556101.49 100000.00 T= 6476.08 K 2026-09-28 09:35:22,662 INFO - step #50 R -3236976.10 -1792030.94 -1544945.16 100000.00 T= 6426.24 K 2026-09-28 09:35:23,464 INFO - step #51 R -3220359.08 -1785558.75 -1534800.33 100000.00 T= 6276.69 K 2026-09-28 09:35:23,833 INFO - step #52 R -3287247.33 -1819422.86 -1567824.47 100000.00 T= 6226.85 K 2026-09-28 09:35:24,405 INFO - step #53 R -3295804.35 -1816712.36 -1579091.98 100000.00 T= 6127.15 K 2026-09-28 09:35:25,170 INFO - step #54 R -3316801.32 -1835634.08 -1581167.25 100000.00 T= 5977.61 K 2026-09-28 09:35:26,752 INFO - step #55 R -3256350.21 -1805723.90 -1550626.31 100000.00 T= 5628.68 K 2026-09-28 09:35:28,564 INFO - step #56 R -3275777.70 -1814802.49 -1560975.22 100000.00 T= 5229.90 K 2026-09-28 09:35:28,938 INFO - step #57 R -3321531.47 -1838288.82 -1583242.65 100000.00 T= 5180.05 K 2026-09-28 09:35:30,572 INFO - step #58 R -3201976.56 -1770167.24 -1531809.32 100000.00 T= 5080.36 K 2026-09-28 09:35:32,791 INFO - step #59 T -3339297.61 -1859232.79 -1580064.82 100000.00 T= 4581.88 K 2026-09-28 09:35:33,753 INFO - step #60 R -3407843.21 -1890126.77 -1617716.44 100000.00 T= 4382.49 K 2026-09-28 09:35:34,107 INFO - step #61 R -3380426.11 -1895795.20 -1584630.92 100000.00 T= 4332.64 K 2026-09-28 09:35:37,937 INFO - step #62 R -3428654.80 -1904798.95 -1623855.85 100000.00 T= 3435.39 K 2026-09-28 09:35:41,569 INFO - step #63 R -3422502.78 -1911808.27 -1610694.50 100000.00 T= 2587.98 K 2026-09-28 09:35:42,556 INFO - step #64 R -3428864.21 -1899195.16 -1629669.05 100000.00 T= 2388.59 K 2026-09-28 09:35:53,587 INFO - save short traj 2026-09-28 09:35:53,811 INFO - save best.pdb 2026-09-28 09:35:53,835 INFO - save plot e_step.png 2026-09-28 09:35:54,243 INFO - done 2026-09-28 09:35:55,795 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c7e459d9-fc7f-44b3-8e8b-7bcaf29aa093//ref_struc/prot-na_5328/prot-na_5328.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 09:35:57,131 INFO - step #1 R -2411112.88 -1786851.79 -1524261.09 900000.00 T= 14950.15 K 2026-09-28 09:35:57,544 INFO - step #2 R -2625802.98 -1855527.62 -1570275.35 800000.00 T= 14900.31 K 2026-09-28 09:35:58,879 INFO - step #3 T -2572548.53 -1906393.67 -1666154.86 1000000.00 T= 14601.22 K 2026-09-28 09:35:59,222 INFO - step #4 T -2564727.50 -1871278.81 -1593448.69 900000.00 T= 14551.37 K 2026-09-28 09:35:59,646 INFO - step #5 T -2650452.48 -1837340.27 -1613112.21 800000.00 T= 14501.53 K 2026-09-28 09:35:59,982 INFO - step #6 R -2820422.94 -1872902.69 -1647520.26 700000.00 T= 14451.68 K 2026-09-28 09:36:00,533 INFO - step #7 R -2810525.47 -1864225.92 -1646299.55 700000.00 T= 14351.98 K 2026-09-28 09:36:01,604 INFO - step #8 R -2829925.96 -1889471.08 -1640454.88 700000.00 T= 14152.59 K 2026-09-28 09:36:01,956 INFO - step #9 T -2739369.48 -1951617.28 -1687752.19 900000.00 T= 14102.75 K 2026-09-28 09:36:03,312 INFO - step #10 T -2835018.71 -1917135.62 -1617883.08 700000.00 T= 13853.51 K 2026-09-28 09:36:03,847 INFO - step #11 R -2610524.63 -1834410.18 -1676114.45 900000.00 T= 13753.81 K 2026-09-28 09:36:04,191 INFO - step #12 R -2881571.90 -1879567.28 -1702004.62 700000.00 T= 13703.97 K 2026-09-28 09:36:04,541 INFO - step #13 R -2808939.70 -1926470.72 -1682468.97 800000.00 T= 13654.12 K 2026-09-28 09:36:05,328 INFO - step #14 R -2930797.67 -1905022.35 -1725775.32 700000.00 T= 13554.42 K 2026-09-28 09:36:06,502 INFO - step #15 T -3128318.26 -1861492.02 -1666826.23 400000.00 T= 13305.19 K 2026-09-28 09:36:06,863 INFO - step #16 T -3081368.76 -1911857.13 -1669511.63 500000.00 T= 13255.34 K 2026-09-28 09:36:07,600 INFO - step #17 T -3183472.15 -1820872.40 -1562599.75 200000.00 T= 13105.80 K 2026-09-28 09:36:09,458 INFO - step #18 T -3190872.68 -1807224.62 -1583648.06 200000.00 T= 12756.86 K 2026-09-28 09:36:09,994 INFO - step #19 T -3300895.75 -1966205.53 -1734690.21 400000.00 T= 12657.17 K 2026-09-28 09:36:12,318 INFO - step #20 R -3265900.17 -1946665.25 -1719234.93 400000.00 T= 12108.85 K 2026-09-28 09:36:13,665 INFO - step #21 R -3260617.41 -1941640.94 -1718976.46 400000.00 T= 11809.76 K 2026-09-28 09:36:14,226 INFO - step #22 R -3012943.50 -1929180.83 -1683762.66 600000.00 T= 11710.07 K 2026-09-28 09:36:15,601 INFO - step #23 R -3160474.56 -1957219.56 -1703255.00 500000.00 T= 11510.68 K 2026-09-28 09:36:16,340 INFO - step #24 R -3161357.55 -1959199.93 -1702157.62 500000.00 T= 11361.14 K 2026-09-28 09:36:17,087 INFO - step #25 R -3166580.27 -1957215.29 -1709364.97 500000.00 T= 11211.59 K 2026-09-28 09:36:17,646 INFO - step #26 R -3298861.27 -1967560.56 -1731300.71 400000.00 T= 11111.90 K 2026-09-28 09:36:22,006 INFO - step #27 T -3017793.98 -1939791.17 -1678002.81 600000.00 T= 10114.95 K 2026-09-28 09:36:22,555 INFO - step #28 R -2998170.26 -1903673.12 -1694497.14 600000.00 T= 10015.25 K 2026-09-28 09:36:23,838 INFO - step #29 T -2970722.37 -1885607.74 -1685114.63 600000.00 T= 9865.71 K 2026-09-28 09:36:25,018 INFO - step #30 R -2969829.57 -1904752.45 -1665077.12 600000.00 T= 9616.47 K 2026-09-28 09:36:27,993 INFO - step #31 T -3009120.02 -1864370.55 -1644749.46 500000.00 T= 8918.61 K 2026-09-28 09:36:28,336 INFO - step #32 T -3075179.73 -1848884.09 -1626295.64 400000.00 T= 8868.76 K 2026-09-28 09:36:28,679 INFO - step #33 R -3031539.22 -1828889.92 -1602649.30 400000.00 T= 8818.92 K 2026-09-28 09:36:29,632 INFO - step #34 R -3052653.66 -1838061.04 -1614592.62 400000.00 T= 8619.53 K 2026-09-28 09:36:29,971 INFO - step #35 R -3001483.02 -1805159.58 -1596323.44 400000.00 T= 8569.68 K 2026-09-28 09:36:31,202 INFO - step #36 R -3172175.62 -1915247.57 -1656928.05 400000.00 T= 8469.98 K 2026-09-28 09:36:31,950 INFO - step #37 R -3159786.47 -1901920.38 -1657866.09 400000.00 T= 8320.44 K 2026-09-28 09:36:32,913 INFO - step #38 R -3103953.02 -1883494.21 -1620458.81 400000.00 T= 8121.05 K 2026-09-28 09:36:33,872 INFO - step #39 R -3087607.00 -1874390.17 -1613216.83 400000.00 T= 7921.66 K 2026-09-28 09:36:34,218 INFO - step #40 R -3131521.49 -1886636.86 -1644884.64 400000.00 T= 7871.81 K 2026-09-28 09:36:36,215 INFO - step #41 R -3131521.49 -1886636.86 -1644884.64 400000.00 T= 7423.19 K 2026-09-28 09:36:36,776 INFO - step #42 R -3235369.77 -1926672.11 -1708697.66 400000.00 T= 7323.49 K 2026-09-28 09:36:37,517 INFO - step #43 R -3354496.97 -1938450.57 -1716046.40 300000.00 T= 7173.95 K 2026-09-28 09:36:45,829 INFO - step #44 R -3239311.73 -1883775.22 -1655536.51 300000.00 T= 5180.05 K 2026-09-28 09:36:46,174 INFO - step #45 R -3239311.73 -1883775.22 -1655536.51 300000.00 T= 5130.20 K 2026-09-28 09:36:48,617 INFO - step #46 R -3329879.80 -1933215.02 -1696664.78 300000.00 T= 4781.27 K 2026-09-28 09:36:54,120 INFO - step #47 R -3311998.80 -1920727.01 -1691271.79 300000.00 T= 3485.24 K 2026-09-28 09:36:58,102 INFO - step #48 R -3342138.96 -1936628.53 -1705510.44 300000.00 T= 2538.14 K 2026-09-28 09:36:59,285 INFO - step #49 R -3333918.79 -1934081.24 -1699837.56 300000.00 T= 2288.90 K 2026-09-28 09:37:02,050 INFO - step #50 R -3337704.88 -1934527.12 -1703177.76 300000.00 T= 1640.88 K 2026-09-28 09:37:09,194 INFO - save short traj 2026-09-28 09:37:09,405 INFO - save best.pdb 2026-09-28 09:37:09,428 INFO - save plot e_step.png 2026-09-28 09:37:09,835 INFO - done