2026-07-26 13:42:29,256 INFO - start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 13:42:29,749 INFO - step #1 T -1941790.69 -2008512.16 -1833278.53 1900000.00 T= 15000.00 K 2026-07-26 13:42:29,878 INFO - step #2 T -2478698.18 -2002657.40 -1876040.78 1400000.00 T= 14985.30 K 2026-07-26 13:42:30,420 INFO - step #3 T -2167367.08 -1815102.16 -1652264.92 1300000.00 T= 14897.07 K 2026-07-26 13:42:30,629 INFO - step #4 T -2206890.02 -1932400.54 -1774489.48 1500000.00 T= 14867.66 K 2026-07-26 13:42:30,836 INFO - step #5 R -2143321.70 -1961990.17 -1781331.53 1600000.00 T= 14838.25 K 2026-07-26 13:42:31,048 INFO - step #6 T -2132065.27 -2097548.89 -1934516.37 1900000.00 T= 14808.84 K 2026-07-26 13:42:31,827 INFO - step #7 R -2167134.12 -2225715.00 -2041419.12 2100000.00 T= 14691.20 K 2026-07-26 13:42:31,959 INFO - step #8 R -2239057.63 -2280298.99 -2158758.64 2200000.00 T= 14676.49 K 2026-07-26 13:42:32,094 INFO - step #9 R -2242427.16 -2281044.85 -2161382.31 2200000.00 T= 14661.79 K 2026-07-26 13:42:32,310 INFO - step #10 R -2341701.50 -2101433.91 -1940267.60 1700000.00 T= 14632.38 K 2026-07-26 13:42:32,447 INFO - step #11 R -2239057.63 -2280298.99 -2158758.64 2200000.00 T= 14617.67 K 2026-07-26 13:42:32,936 INFO - step #12 R -2233542.24 -2047193.56 -1886348.68 1700000.00 T= 14544.15 K 2026-07-26 13:42:33,650 INFO - step #13 R -2289881.39 -2065638.29 -1924243.10 1700000.00 T= 14441.21 K 2026-07-26 13:42:34,465 INFO - step #14 T -2303236.81 -2070066.47 -1933170.34 1700000.00 T= 14308.87 K 2026-07-26 13:42:38,177 INFO - step #15 R -2092259.78 -1992219.57 -1800040.21 1700000.00 T= 13661.85 K 2026-07-26 13:42:39,518 INFO - step #16 R -2095664.00 -1992178.93 -1803485.07 1700000.00 T= 13455.98 K 2026-07-26 13:42:39,987 INFO - step #17 T -2002296.74 -1884550.91 -1717745.83 1600000.00 T= 13382.45 K 2026-07-26 13:42:40,122 INFO - step #18 R -1951834.70 -1843129.75 -1708704.95 1600000.00 T= 13367.75 K 2026-07-26 13:42:40,578 INFO - step #19 R -2031222.38 -1891403.53 -1739818.85 1600000.00 T= 13294.22 K 2026-07-26 13:42:40,868 INFO - step #20 R -1926022.81 -1935473.88 -1790548.92 1800000.00 T= 13250.11 K 2026-07-26 13:42:40,999 INFO - step #21 T -1958529.39 -1843071.83 -1715457.57 1600000.00 T= 13235.40 K 2026-07-26 13:42:41,260 INFO - step #22 T -2037215.43 -1796093.30 -1641122.14 1400000.00 T= 13220.70 K 2026-07-26 13:42:41,385 INFO - step #23 R -2472454.11 -1607696.59 -1464757.53 600000.00 T= 13205.99 K 2026-07-26 13:42:41,822 INFO - step #24 T -2408971.88 -1623875.34 -1485096.54 700000.00 T= 13132.47 K 2026-07-26 13:42:42,104 INFO - step #25 T -2335865.25 -1617897.33 -1517967.92 800000.00 T= 13088.35 K 2026-07-26 13:42:43,725 INFO - step #26 R -2309319.17 -1602515.49 -1506803.69 800000.00 T= 12794.25 K 2026-07-26 13:42:44,417 INFO - step #27 R -2073763.12 -1536985.47 -1436777.64 900000.00 T= 12706.02 K 2026-07-26 13:42:44,549 INFO - step #28 R -2094390.50 -1545301.37 -1449089.14 900000.00 T= 12691.32 K 2026-07-26 13:42:44,678 INFO - step #29 R -2104160.18 -1508790.43 -1395369.75 800000.00 T= 12676.61 K 2026-07-26 13:42:45,046 INFO - step #30 R -2075702.83 -1473066.30 -1402636.53 800000.00 T= 12617.79 K 2026-07-26 13:42:45,252 INFO - step #31 R -2102716.48 -1549959.74 -1452756.75 900000.00 T= 12588.38 K 2026-07-26 13:42:45,949 INFO - step #32 R -2331582.50 -1941824.38 -1789758.12 1400000.00 T= 12470.74 K 2026-07-26 13:42:46,414 INFO - step #33 R -2167111.74 -1950836.07 -1816275.67 1600000.00 T= 12397.22 K 2026-07-26 13:42:47,093 INFO - step #34 R -2131348.47 -1967462.92 -1763885.55 1600000.00 T= 12323.69 K 2026-07-26 13:42:47,314 INFO - step #35 R -2154662.41 -1915349.49 -1739312.92 1500000.00 T= 12294.28 K 2026-07-26 13:42:47,533 INFO - step #36 R -2310877.82 -1927892.08 -1782985.74 1400000.00 T= 12264.87 K 2026-07-26 13:42:48,578 INFO - step #37 T -2371121.44 -1960658.59 -1810462.85 1400000.00 T= 12088.41 K 2026-07-26 13:42:50,460 INFO - step #38 R -2663223.21 -1914399.08 -1748824.13 1000000.00 T= 11764.90 K 2026-07-26 13:42:50,593 INFO - step #39 T -2793225.89 -1809083.12 -1684142.78 700000.00 T= 11750.20 K 2026-07-26 13:42:52,273 INFO - step #40 R -2798095.03 -1808876.65 -1689218.38 700000.00 T= 11456.10 K 2026-07-26 13:42:52,415 INFO - step #41 T -3071277.92 -1968982.89 -1802295.03 700000.00 T= 11441.39 K 2026-07-26 13:42:53,627 INFO - step #42 R -3072767.94 -1969476.62 -1803291.33 700000.00 T= 11279.64 K 2026-07-26 13:42:53,925 INFO - step #43 T -2945353.01 -1964824.23 -1780528.78 800000.00 T= 11235.52 K 2026-07-26 13:42:54,225 INFO - step #44 T -3142576.26 -1950769.04 -1791807.22 600000.00 T= 11191.41 K 2026-07-26 13:42:55,029 INFO - step #45 R -3132031.11 -1948969.32 -1783061.79 600000.00 T= 11059.06 K 2026-07-26 13:42:55,839 INFO - step #46 T -2983226.15 -2060530.64 -1822695.51 900000.00 T= 10926.72 K 2026-07-26 13:42:57,406 INFO - step #47 T -3099499.83 -1938890.10 -1760609.72 600000.00 T= 10662.03 K 2026-07-26 13:42:58,792 INFO - step #48 R -3077354.56 -2016329.73 -1861024.83 800000.00 T= 10426.75 K 2026-07-26 13:42:58,929 INFO - step #49 R -3199984.70 -2038133.46 -1861851.24 700000.00 T= 10412.04 K 2026-07-26 13:43:02,836 INFO - step #50 R -3195772.27 -2041916.47 -1853855.80 700000.00 T= 9809.14 K 2026-07-26 13:43:02,970 INFO - step #51 R -3069725.71 -2016995.56 -1852730.16 800000.00 T= 9794.43 K 2026-07-26 13:43:03,104 INFO - step #52 T -3075037.11 -2043479.19 -1831557.91 800000.00 T= 9779.73 K 2026-07-26 13:43:12,541 INFO - step #53 T -3070554.27 -1981515.77 -1789038.51 700000.00 T= 8118.06 K 2026-07-26 13:43:13,085 INFO - step #54 T -3146239.52 -2019613.68 -1826625.84 700000.00 T= 8029.83 K 2026-07-26 13:43:13,549 INFO - step #55 R -3156510.97 -2016003.20 -1840507.77 700000.00 T= 7956.31 K 2026-07-26 13:43:14,755 INFO - step #56 R -3154022.24 -2023576.31 -1830445.93 700000.00 T= 7750.44 K 2026-07-26 13:43:16,317 INFO - step #57 R -3215474.70 -2002479.66 -1812995.04 600000.00 T= 7559.27 K 2026-07-26 13:43:16,460 INFO - step #58 R -3200567.91 -2043391.92 -1857175.99 700000.00 T= 7544.57 K 2026-07-26 13:43:20,036 INFO - step #59 R -3194254.83 -2040762.57 -1853492.27 700000.00 T= 6941.66 K 2026-07-26 13:43:23,097 INFO - step #60 R -3125657.06 -2002513.85 -1823143.21 700000.00 T= 6412.28 K 2026-07-26 13:43:23,811 INFO - step #61 R -3158202.46 -2012617.69 -1845584.76 700000.00 T= 6294.64 K 2026-07-26 13:43:24,865 INFO - step #62 T -3160356.43 -2026874.37 -1833482.06 700000.00 T= 6118.18 K 2026-07-26 13:43:27,523 INFO - step #63 R -3161658.21 -2010845.88 -1850812.33 700000.00 T= 5662.33 K 2026-07-26 13:43:30,273 INFO - step #64 R -3156857.78 -2024513.24 -1832344.53 700000.00 T= 5191.77 K 2026-07-26 13:43:34,597 INFO - step #65 R -3159036.38 -2021507.73 -1837528.65 700000.00 T= 4559.45 K 2026-07-26 13:43:37,905 INFO - step #66 R -3160356.43 -2026874.37 -1833482.06 700000.00 T= 4015.37 K 2026-07-26 13:43:45,908 INFO - step #67 R -3187106.73 -2034904.26 -1852202.47 700000.00 T= 2662.51 K 2026-07-26 13:43:59,968 INFO - save short traj 2026-07-26 13:44:00,029 INFO - save best.pdb 2026-07-26 13:44:00,052 INFO - save plot e_step.png 2026-07-26 13:44:00,445 INFO - done 2026-07-26 13:44:01,150 INFO - start - parameters: File name /home/rpdock/web/media/jobs/4b2b6a8c-ebaa-4d5c-912c-35f2ee6f3430//ref_struc/na-prot_8039/na-prot_8039.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 13:44:01,650 INFO - step #1 R -1567829.98 -2108171.45 -1959658.52 2500000.00 T= 15000.00 K 2026-07-26 13:44:01,974 INFO - step #2 T -1908694.10 -2084127.15 -1924566.95 2100000.00 T= 14955.89 K 2026-07-26 13:44:02,202 INFO - step #3 R -2096744.02 -1918243.30 -1778500.73 1600000.00 T= 14926.48 K 2026-07-26 13:44:02,417 INFO - step #4 R -2209043.11 -1975941.09 -1833102.02 1600000.00 T= 14897.07 K 2026-07-26 13:44:02,715 INFO - step #5 R -2199474.98 -1669511.74 -1529963.24 1000000.00 T= 14852.95 K 2026-07-26 13:44:03,247 INFO - step #6 R -2264552.09 -1704075.38 -1560476.71 1000000.00 T= 14764.72 K 2026-07-26 13:44:03,506 INFO - step #7 T -2258625.27 -1474853.54 -1383771.73 600000.00 T= 14735.31 K 2026-07-26 13:44:03,708 INFO - step #8 T -2273980.94 -1640886.13 -1533094.81 900000.00 T= 14705.90 K 2026-07-26 13:44:04,072 INFO - step #9 R -2231322.78 -1628475.17 -1502847.60 900000.00 T= 14647.08 K 2026-07-26 13:44:04,361 INFO - step #10 R -2148520.81 -1570694.38 -1477826.43 900000.00 T= 14602.97 K 2026-07-26 13:44:04,487 INFO - step #11 R -2152809.52 -1579400.21 -1473409.32 900000.00 T= 14588.26 K 2026-07-26 13:44:04,615 INFO - step #12 R -2259291.37 -1633455.61 -1525835.76 900000.00 T= 14573.56 K 2026-07-26 13:44:05,376 INFO - step #13 T -2069532.69 -1579345.31 -1490187.38 1000000.00 T= 14455.92 K 2026-07-26 13:44:05,584 INFO - step #14 T -1388168.44 -1761684.52 -1626483.92 2000000.00 T= 14426.51 K 2026-07-26 13:44:05,793 INFO - step #15 T -1784068.48 -1694981.00 -1589087.48 1500000.00 T= 14397.10 K 2026-07-26 13:44:06,175 INFO - step #16 T -2202057.63 -1596888.66 -1505168.98 900000.00 T= 14338.28 K 2026-07-26 13:44:08,511 INFO - step #17 T -2167974.48 -1648210.27 -1519764.21 1000000.00 T= 13911.83 K 2026-07-26 13:44:08,911 INFO - step #18 R -2381892.43 -1711322.69 -1570569.74 900000.00 T= 13867.72 K 2026-07-26 13:44:09,122 INFO - step #19 T -2340205.40 -1618080.93 -1522124.48 800000.00 T= 13838.31 K 2026-07-26 13:44:09,254 INFO - step #20 T -2431608.19 -1659826.30 -1571781.89 800000.00 T= 13823.60 K 2026-07-26 13:44:09,616 INFO - step #21 T -2416743.51 -1613161.22 -1503582.30 700000.00 T= 13764.78 K 2026-07-26 13:44:09,897 INFO - step #22 R -2443601.08 -1624755.82 -1518845.26 700000.00 T= 13720.67 K 2026-07-26 13:44:13,270 INFO - step #23 R -2397332.49 -1652445.69 -1544886.80 800000.00 T= 13132.47 K 2026-07-26 13:44:13,556 INFO - step #24 R -2419487.51 -1660348.88 -1559138.64 800000.00 T= 13088.35 K 2026-07-26 13:44:15,210 INFO - step #25 R -2324149.89 -1611709.51 -1512440.38 800000.00 T= 12794.25 K 2026-07-26 13:44:16,133 INFO - step #26 R -1886913.61 -1557054.84 -1429858.78 1100000.00 T= 12632.50 K 2026-07-26 13:44:16,574 INFO - step #27 R -1945860.80 -1583505.05 -1462355.76 1100000.00 T= 12558.97 K 2026-07-26 13:44:16,971 INFO - step #28 R -2251426.73 -1535181.99 -1416244.75 700000.00 T= 12529.56 K 2026-07-26 13:44:17,823 INFO - step #29 T -2273120.99 -1625372.94 -1447748.05 800000.00 T= 12382.51 K 2026-07-26 13:44:18,624 INFO - step #30 R -2251920.09 -1616540.52 -1435379.57 800000.00 T= 12250.17 K 2026-07-26 13:44:19,076 INFO - step #31 T -2336786.04 -1659588.78 -1477197.26 800000.00 T= 12176.64 K 2026-07-26 13:44:22,735 INFO - step #32 T -2365055.75 -1670619.67 -1494436.08 800000.00 T= 11514.92 K 2026-07-26 13:44:28,339 INFO - step #33 R -2320188.36 -1647185.46 -1473002.90 800000.00 T= 10544.39 K 2026-07-26 13:44:29,178 INFO - step #34 R -1752074.87 -1555205.63 -1396869.23 1200000.00 T= 10397.34 K 2026-07-26 13:44:29,533 INFO - step #35 R -1765776.63 -1561989.10 -1403787.53 1200000.00 T= 10338.52 K 2026-07-26 13:44:29,892 INFO - step #36 T -1909354.32 -1565938.24 -1443416.08 1100000.00 T= 10279.70 K 2026-07-26 13:44:30,183 INFO - step #37 R -1880131.42 -1544422.58 -1435708.84 1100000.00 T= 10235.58 K 2026-07-26 13:44:30,388 INFO - step #38 R -1676702.55 -1410967.44 -1365735.11 1100000.00 T= 10206.17 K 2026-07-26 13:44:30,516 INFO - step #39 R -1946693.07 -1596278.82 -1450414.25 1100000.00 T= 10191.47 K 2026-07-26 13:44:31,147 INFO - step #40 T -1968430.38 -1560948.36 -1407482.02 1000000.00 T= 10132.65 K 2026-07-26 13:44:31,528 INFO - step #41 T -2026515.50 -1628713.29 -1497802.20 1100000.00 T= 10073.83 K 2026-07-26 13:44:32,418 INFO - step #42 T -1580367.46 -1508359.30 -1372008.15 1300000.00 T= 9926.78 K 2026-07-26 13:44:32,552 INFO - step #43 T -1624312.67 -1601626.48 -1422686.19 1400000.00 T= 9912.07 K 2026-07-26 13:44:33,339 INFO - step #44 T -1478692.82 -1569577.41 -1409115.40 1500000.00 T= 9779.73 K 2026-07-26 13:44:33,635 INFO - step #45 R -1534799.95 -1528116.64 -1406683.31 1400000.00 T= 9735.61 K 2026-07-26 13:44:33,771 INFO - step #46 T -1467271.21 -1544925.53 -1422345.68 1500000.00 T= 9720.91 K 2026-07-26 13:44:34,151 INFO - step #47 T -1834043.23 -1533624.92 -1400418.30 1100000.00 T= 9662.09 K 2026-07-26 13:44:34,688 INFO - step #48 T -1778525.92 -1545232.77 -1433293.15 1200000.00 T= 9573.86 K 2026-07-26 13:44:35,264 INFO - step #49 R -1868966.22 -1665841.17 -1503125.05 1300000.00 T= 9529.74 K 2026-07-26 13:44:35,485 INFO - step #50 T -1928620.56 -1579594.96 -1449025.60 1100000.00 T= 9500.33 K 2026-07-26 13:44:36,042 INFO - step #51 T -1933838.87 -1647251.96 -1486586.91 1200000.00 T= 9412.10 K 2026-07-26 13:44:37,340 INFO - step #52 T -2084887.12 -1480591.79 -1404295.32 800000.00 T= 9191.53 K 2026-07-26 13:44:40,365 INFO - step #53 R -2086950.32 -1486697.74 -1400252.58 800000.00 T= 8647.44 K 2026-07-26 13:44:40,742 INFO - step #54 R -2005886.54 -1503966.69 -1401919.85 900000.00 T= 8588.62 K 2026-07-26 13:44:42,171 INFO - step #55 T -1960941.96 -1597810.93 -1463131.03 1100000.00 T= 8338.64 K 2026-07-26 13:44:42,554 INFO - step #56 R -1917905.32 -1576185.16 -1441720.16 1100000.00 T= 8279.82 K 2026-07-26 13:44:42,945 INFO - step #57 R -1887721.09 -1502977.40 -1384743.68 1000000.00 T= 8221.00 K 2026-07-26 13:44:43,926 INFO - step #58 T -1973796.51 -1647419.10 -1526377.41 1200000.00 T= 8118.06 K 2026-07-26 13:44:44,409 INFO - step #59 R -1996450.46 -1655408.95 -1541041.51 1200000.00 T= 8044.54 K 2026-07-26 13:44:45,734 INFO - step #60 R -2047757.87 -1687526.98 -1560230.89 1200000.00 T= 7823.96 K 2026-07-26 13:44:45,869 INFO - step #61 T -2048864.61 -1584683.89 -1464180.73 1000000.00 T= 7809.26 K 2026-07-26 13:44:46,428 INFO - step #62 R -2080110.85 -1602964.26 -1477146.58 1000000.00 T= 7721.03 K 2026-07-26 13:44:47,040 INFO - step #63 R -2074504.86 -1604813.38 -1469691.48 1000000.00 T= 7618.09 K 2026-07-26 13:44:47,251 INFO - step #64 R -2073652.30 -1604633.14 -1469019.16 1000000.00 T= 7588.68 K 2026-07-26 13:44:48,110 INFO - step #65 R -2066481.44 -1602052.15 -1464429.29 1000000.00 T= 7441.63 K 2026-07-26 13:44:49,400 INFO - step #66 R -2080868.14 -1602118.98 -1478749.17 1000000.00 T= 7221.06 K 2026-07-26 13:44:49,936 INFO - step #67 R -2091967.02 -1555278.03 -1436688.99 900000.00 T= 7132.83 K 2026-07-26 13:44:52,765 INFO - step #68 R -2081140.80 -1547843.74 -1433297.06 900000.00 T= 6618.15 K 2026-07-26 13:44:53,957 INFO - step #69 R -2035269.19 -1524528.75 -1410740.45 900000.00 T= 6485.81 K 2026-07-26 13:44:56,026 INFO - step #70 R -2048215.40 -1584021.65 -1464193.74 1000000.00 T= 6118.18 K 2026-07-26 13:44:56,964 INFO - step #71 R -1986028.77 -1560129.80 -1425898.97 1000000.00 T= 5956.43 K 2026-07-26 13:44:57,328 INFO - step #72 R -1950190.74 -1538670.71 -1411520.03 1000000.00 T= 5897.61 K 2026-07-26 13:44:57,565 INFO - step #73 R -2010556.20 -1567570.58 -1442985.62 1000000.00 T= 5868.20 K 2026-07-26 13:44:59,242 INFO - step #74 R -2051269.59 -1682841.17 -1568428.42 1200000.00 T= 5574.10 K 2026-07-26 13:44:59,374 INFO - step #75 R -2142306.62 -1640249.25 -1502057.38 1000000.00 T= 5559.39 K 2026-07-26 13:45:02,396 INFO - step #76 R -2135519.09 -1634184.44 -1501334.65 1000000.00 T= 5044.72 K 2026-07-26 13:45:02,532 INFO - step #77 R -2129495.56 -1631210.09 -1498285.47 1000000.00 T= 5030.01 K 2026-07-26 13:45:03,501 INFO - step #78 R -2076746.61 -1602799.35 -1473947.26 1000000.00 T= 4868.26 K 2026-07-26 13:45:03,794 INFO - step #79 R -2074077.94 -1598229.59 -1475848.34 1000000.00 T= 4824.14 K 2026-07-26 13:45:05,237 INFO - step #80 T -2016250.35 -1509107.51 -1407142.84 900000.00 T= 4574.16 K 2026-07-26 13:45:07,137 INFO - step #81 R -2272090.61 -1708583.09 -1563507.52 1000000.00 T= 4338.88 K 2026-07-26 13:45:11,256 INFO - step #82 R -2174895.07 -1653793.35 -1521101.72 1000000.00 T= 3633.04 K 2026-07-26 13:45:11,563 INFO - step #83 T -2150885.01 -1644302.67 -1506582.34 1000000.00 T= 3588.92 K 2026-07-26 13:45:11,858 INFO - step #84 T -2301161.82 -1647810.43 -1553351.39 900000.00 T= 3544.81 K 2026-07-26 13:45:13,522 INFO - step #85 R -2321080.90 -1621364.63 -1499716.27 800000.00 T= 3250.71 K 2026-07-26 13:45:14,691 INFO - step #86 R -2305146.49 -1612809.45 -1492337.05 800000.00 T= 3044.84 K 2026-07-26 13:45:15,169 INFO - step #87 R -2302871.07 -1650838.58 -1552032.50 900000.00 T= 2971.31 K 2026-07-26 13:45:15,380 INFO - step #88 T -2486789.86 -1654605.18 -1532184.69 700000.00 T= 2941.90 K 2026-07-26 13:45:18,569 INFO - step #89 R -2551245.12 -1690256.79 -1560988.33 700000.00 T= 2368.41 K 2026-07-26 13:45:30,867 INFO - save short traj 2026-07-26 13:45:30,930 INFO - save best.pdb 2026-07-26 13:45:30,955 INFO - save plot e_step.png 2026-07-26 13:45:31,376 INFO - done