2026-09-28 12:43:12,898 INFO - start - parameters: File name /home/rpdock/web/media/jobs/f7013d68-6b34-49b0-8df9-a432b0fb0c11//ref_struc/prot-na_575/prot-na_575.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 12:43:14,125 INFO - step #1 T -963957.21 -1986667.11 -1777290.10 2800000.00 T= 15000.00 K 2026-09-28 12:43:14,545 INFO - step #2 T -1599868.42 -1960444.50 -1739423.91 2100000.00 T= 14950.15 K 2026-09-28 12:43:14,920 INFO - step #3 T -1843833.05 -2018078.01 -1825755.03 2000000.00 T= 14900.31 K 2026-09-28 12:43:15,292 INFO - step #4 T -2067566.28 -2082538.99 -1885027.29 1900000.00 T= 14850.46 K 2026-09-28 12:43:15,940 INFO - step #5 R -2038220.38 -2070776.85 -1867443.53 1900000.00 T= 14750.76 K 2026-09-28 12:43:19,251 INFO - step #6 R -2021794.80 -2059946.25 -1861848.55 1900000.00 T= 14003.05 K 2026-09-28 12:43:19,992 INFO - step #7 R -1998520.30 -2058523.30 -1839997.00 1900000.00 T= 13903.36 K 2026-09-28 12:43:21,001 INFO - step #8 R -2044244.51 -2073949.02 -1870295.49 1900000.00 T= 13703.97 K 2026-09-28 12:43:25,367 INFO - step #9 R -2032155.93 -2073853.59 -1858302.34 1900000.00 T= 12707.02 K 2026-09-28 12:43:26,124 INFO - step #10 R -2042871.54 -2078416.18 -1864455.36 1900000.00 T= 12607.32 K 2026-09-28 12:43:29,649 INFO - step #11 R -2046215.41 -2076861.83 -1869353.58 1900000.00 T= 11809.76 K 2026-09-28 12:43:30,845 INFO - step #12 R -2007209.33 -2059286.41 -1847922.92 1900000.00 T= 11560.53 K 2026-09-28 12:43:31,456 INFO - step #13 R -1965061.72 -2040081.94 -1824979.79 1900000.00 T= 11510.68 K 2026-09-28 12:43:32,030 INFO - step #14 T -1922350.57 -2073346.29 -1849004.28 2000000.00 T= 11410.98 K 2026-09-28 12:43:32,408 INFO - step #15 R -2006428.86 -2113504.12 -1892924.74 2000000.00 T= 11361.14 K 2026-09-28 12:43:32,798 INFO - step #16 R -1942913.29 -2092150.59 -1850762.70 2000000.00 T= 11311.29 K 2026-09-28 12:43:34,322 INFO - step #17 R -2327325.29 -2072368.64 -1854956.65 1600000.00 T= 11062.05 K 2026-09-28 12:43:42,442 INFO - step #18 R -2319267.69 -2068601.46 -1850666.23 1600000.00 T= 9217.69 K 2026-09-28 12:43:43,665 INFO - step #19 R -2304220.81 -2053728.91 -1850491.90 1600000.00 T= 8968.46 K 2026-09-28 12:43:45,918 INFO - step #20 R -2307106.39 -2059990.03 -1847116.36 1600000.00 T= 8469.98 K 2026-09-28 12:43:46,919 INFO - step #21 R -2307106.39 -2059990.03 -1847116.36 1600000.00 T= 8270.59 K 2026-09-28 12:43:50,654 INFO - step #22 R -2317949.83 -2067046.13 -1850903.71 1600000.00 T= 7522.88 K 2026-09-28 12:43:54,031 INFO - step #23 R -2302263.97 -2064524.47 -1837739.50 1600000.00 T= 6775.17 K 2026-09-28 12:43:55,033 INFO - step #24 R -2309556.87 -2060926.45 -1848630.42 1600000.00 T= 6575.78 K 2026-09-28 12:44:00,850 INFO - step #25 R -2317647.67 -2066928.05 -1850719.62 1600000.00 T= 5229.90 K 2026-09-28 12:44:10,224 INFO - step #26 R -2322204.99 -2075213.32 -1846991.66 1600000.00 T= 3136.31 K 2026-09-28 12:44:11,856 INFO - step #27 R -2303036.36 -2064057.61 -1838978.75 1600000.00 T= 2787.37 K 2026-09-28 12:44:14,004 INFO - step #28 R -2317501.96 -2066790.70 -1850711.27 1600000.00 T= 2438.44 K 2026-09-28 12:44:23,126 INFO - step #29 R -2317647.67 -2066928.05 -1850719.62 1600000.00 T= 344.85 K 2026-09-28 12:44:24,263 INFO - save short traj 2026-09-28 12:44:24,444 INFO - save best.pdb 2026-09-28 12:44:24,471 INFO - save plot e_step.png 2026-09-28 12:44:24,865 INFO - done 2026-09-28 12:44:25,756 INFO - start - parameters: File name /home/rpdock/web/media/jobs/f7013d68-6b34-49b0-8df9-a432b0fb0c11//ref_struc/prot-na_575/prot-na_575.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 12:44:27,334 INFO - step #1 R -919203.76 -1908337.38 -1710866.37 2700000.00 T= 14900.31 K 2026-09-28 12:44:28,628 INFO - step #2 R -927011.45 -1917162.11 -1709849.34 2700000.00 T= 14651.07 K 2026-09-28 12:44:29,198 INFO - step #3 T -1062221.28 -1834494.11 -1627727.16 2400000.00 T= 14551.37 K 2026-09-28 12:44:42,285 INFO - step #4 R -713966.95 -1810329.17 -1603637.78 2700000.00 T= 11560.53 K 2026-09-28 12:44:42,652 INFO - step #5 R -869595.28 -1801169.85 -1568425.44 2500000.00 T= 11510.68 K 2026-09-28 12:44:43,824 INFO - step #6 R -884851.66 -1807844.76 -1577006.89 2500000.00 T= 11261.44 K 2026-09-28 12:44:44,312 INFO - step #7 R -879561.38 -1805095.76 -1574465.62 2500000.00 T= 11211.59 K 2026-09-28 12:44:44,869 INFO - step #8 R -738017.35 -1827430.43 -1610586.92 2700000.00 T= 11111.90 K 2026-09-28 12:44:45,243 INFO - step #9 T -1087959.21 -1845997.11 -1641962.10 2400000.00 T= 11062.05 K 2026-09-28 12:44:47,219 INFO - step #10 T -1541774.34 -1773736.39 -1568037.95 1800000.00 T= 10663.27 K 2026-09-28 12:44:48,385 INFO - step #11 R -1561215.33 -1795150.83 -1566064.50 1800000.00 T= 10414.03 K 2026-09-28 12:44:50,446 INFO - step #12 T -1699884.52 -1725614.59 -1574269.93 1600000.00 T= 10015.25 K 2026-09-28 12:44:50,800 INFO - step #13 R -2069071.12 -1710878.03 -1558193.09 1200000.00 T= 9965.41 K 2026-09-28 12:44:51,153 INFO - step #14 T -2035830.75 -1638166.71 -1497664.04 1100000.00 T= 9915.56 K 2026-09-28 12:44:51,513 INFO - step #15 R -2202529.04 -1659759.90 -1542769.14 1000000.00 T= 9865.71 K 2026-09-28 12:44:52,173 INFO - step #16 R -2235537.55 -1685024.70 -1550512.85 1000000.00 T= 9815.86 K 2026-09-28 12:44:52,937 INFO - step #17 R -2234078.54 -1684435.14 -1549643.41 1000000.00 T= 9666.32 K 2026-09-28 12:44:53,287 INFO - step #18 R -2203467.30 -1659866.33 -1543600.97 1000000.00 T= 9616.47 K 2026-09-28 12:44:54,273 INFO - step #19 R -2201773.96 -1663666.58 -1538107.37 1000000.00 T= 9417.08 K 2026-09-28 12:44:54,837 INFO - step #20 R -2222718.39 -1671755.39 -1550963.00 1000000.00 T= 9317.39 K 2026-09-28 12:44:56,791 INFO - step #21 R -2233127.93 -1671776.27 -1561351.66 1000000.00 T= 8968.46 K 2026-09-28 12:44:57,345 INFO - step #22 T -2113296.42 -1563186.69 -1450109.72 900000.00 T= 8868.76 K 2026-09-28 12:44:58,321 INFO - step #23 T -2400951.10 -1590422.42 -1510528.68 700000.00 T= 8669.37 K 2026-09-28 12:44:59,719 INFO - step #24 R -2348147.21 -1578187.52 -1469959.69 700000.00 T= 8370.29 K 2026-09-28 12:45:00,102 INFO - step #25 R -2495929.31 -1609900.00 -1486029.31 600000.00 T= 8320.44 K 2026-09-28 12:45:23,290 INFO - step #26 R -2511407.34 -1617583.51 -1493823.84 600000.00 T= 2936.92 K 2026-09-28 12:45:35,226 INFO - save short traj 2026-09-28 12:45:35,404 INFO - save best.pdb 2026-09-28 12:45:35,427 INFO - save plot e_step.png 2026-09-28 12:45:35,857 INFO - done