2026-04-28 17:55:33,814 INFO - start - parameters: File name /home/rpdock/web/media/jobs/12967bbf-65b9-49e9-b7a4-7793b1f8a860//ref_struc/na-prot_11/na-prot_11.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 17:55:34,674 INFO - step #1 R -2170579.18 -1604635.32 -1565943.86 1000000.00 T= 15000.00 K 2026-04-28 17:55:35,377 INFO - step #2 R -2117247.23 -1877086.87 -1840160.36 1600000.00 T= 14941.18 K 2026-04-28 17:55:35,760 INFO - step #3 T -2508167.27 -1693633.52 -1614533.75 800000.00 T= 14911.77 K 2026-04-28 17:55:36,414 INFO - step #4 T -2520893.90 -1732751.08 -1688142.82 900000.00 T= 14852.95 K 2026-04-28 17:55:36,699 INFO - step #5 T -2396269.91 -1363323.78 -1332946.14 300000.00 T= 14838.25 K 2026-04-28 17:55:36,902 INFO - step #6 R -2413352.74 -1321548.39 -1291804.35 200000.00 T= 14823.54 K 2026-04-28 17:55:37,776 INFO - step #7 R -2425932.30 -1326979.08 -1298953.22 200000.00 T= 14735.31 K 2026-04-28 17:55:37,983 INFO - step #8 R -2328143.24 -1377359.39 -1350783.85 400000.00 T= 14720.61 K 2026-04-28 17:55:38,197 INFO - step #9 R -2378189.94 -1399089.54 -1379100.39 400000.00 T= 14705.90 K 2026-04-28 17:55:38,544 INFO - step #10 R -2471876.18 -1353100.73 -1318775.46 200000.00 T= 14676.49 K 2026-04-28 17:55:39,675 INFO - step #11 T -2496992.27 -1680606.91 -1616385.35 800000.00 T= 14573.56 K 2026-04-28 17:55:40,043 INFO - step #12 R -2549835.03 -1794176.53 -1755658.50 1000000.00 T= 14544.15 K 2026-04-28 17:55:41,506 INFO - step #13 T -2941609.71 -1780287.18 -1761322.53 600000.00 T= 14397.10 K 2026-04-28 17:55:41,715 INFO - step #14 R -3050589.88 -1740588.84 -1710001.05 400000.00 T= 14382.39 K 2026-04-28 17:55:43,378 INFO - step #15 R -3047033.96 -1737073.43 -1709960.52 400000.00 T= 14235.34 K 2026-04-28 17:55:43,745 INFO - step #16 R -2944222.83 -1701365.54 -1642857.29 400000.00 T= 14205.93 K 2026-04-28 17:55:44,232 INFO - step #17 T -2986805.87 -1814579.54 -1772226.33 600000.00 T= 14161.82 K 2026-04-28 17:55:44,728 INFO - step #18 R -3152945.72 -1847313.51 -1805632.21 500000.00 T= 14117.70 K 2026-04-28 17:55:53,651 INFO - step #19 R -3163686.52 -1850347.90 -1813338.62 500000.00 T= 13220.70 K 2026-04-28 17:55:54,590 INFO - step #20 R -3077724.67 -1804859.90 -1772864.78 500000.00 T= 13132.47 K 2026-04-28 17:55:54,941 INFO - step #21 T -3040676.84 -1785966.92 -1754709.93 500000.00 T= 13103.06 K 2026-04-28 17:55:55,377 INFO - step #22 T -2945237.15 -1692716.95 -1652520.20 400000.00 T= 13088.35 K 2026-04-28 17:55:56,162 INFO - step #23 T -2922879.26 -1768241.59 -1754637.67 600000.00 T= 13014.83 K 2026-04-28 17:55:56,379 INFO - step #24 T -3063872.27 -1643082.31 -1620789.96 200000.00 T= 13000.12 K 2026-04-28 17:55:57,164 INFO - step #25 R -3093369.30 -1655131.17 -1638238.13 200000.00 T= 12926.60 K 2026-04-28 17:55:57,946 INFO - step #26 T -2795913.69 -1673730.93 -1622182.76 500000.00 T= 12853.07 K 2026-04-28 17:55:58,466 INFO - step #27 T -2941524.54 -1795077.95 -1746446.59 600000.00 T= 12808.96 K 2026-04-28 17:56:00,321 INFO - step #28 R -2919053.19 -1872199.56 -1846853.63 800000.00 T= 12647.20 K 2026-04-28 17:56:00,981 INFO - 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step #39 R -2314786.57 -1747615.80 -1667170.77 1100000.00 T= 11309.05 K 2026-04-28 17:56:15,309 INFO - step #40 R -2551352.86 -1893775.22 -1857577.64 1200000.00 T= 11294.34 K 2026-04-28 17:56:15,970 INFO - step #41 T -2697889.81 -1670495.22 -1627394.60 600000.00 T= 11235.52 K 2026-04-28 17:56:16,581 INFO - step #42 R -2882764.80 -1707409.99 -1675354.80 500000.00 T= 11191.41 K 2026-04-28 17:56:16,960 INFO - step #43 T -3090028.48 -1818597.73 -1771430.75 500000.00 T= 11162.00 K 2026-04-28 17:56:19,997 INFO - step #44 R -3104156.75 -1825447.19 -1778709.56 500000.00 T= 10867.90 K 2026-04-28 17:56:21,532 INFO - step #45 T -3115904.44 -1821822.38 -1794082.05 500000.00 T= 10720.85 K 2026-04-28 17:56:22,429 INFO - step #46 R -3093052.98 -1808281.26 -1784771.72 500000.00 T= 10676.73 K 2026-04-28 17:56:25,672 INFO - step #47 R -3110751.24 -1817249.28 -1793501.96 500000.00 T= 10353.22 K 2026-04-28 17:56:29,268 INFO - step #48 R -3074738.91 -1803124.76 -1771614.15 500000.00 T= 9985.60 K 2026-04-28 17:56:30,313 INFO - step #49 R -2750805.22 -1638504.76 -1612300.46 500000.00 T= 9882.66 K 2026-04-28 17:56:32,483 INFO - step #50 T -2784580.46 -1522564.31 -1462016.15 200000.00 T= 9662.09 K 2026-04-28 17:56:32,967 INFO - step #51 R -2827908.99 -1582384.58 -1545524.41 300000.00 T= 9617.97 K 2026-04-28 17:56:33,324 INFO - step #52 R -3017247.13 -1561776.74 -1555470.40 100000.00 T= 9588.56 K 2026-04-28 17:56:35,689 INFO - step #53 T -3026052.01 -1798689.63 -1727362.38 500000.00 T= 9412.10 K 2026-04-28 17:56:38,534 INFO - step #54 R -3160319.85 -1843514.63 -1816805.22 500000.00 T= 9132.71 K 2026-04-28 17:56:40,190 INFO - step #55 R -3164806.09 -1864661.56 -1800144.53 500000.00 T= 8970.95 K 2026-04-28 17:56:40,966 INFO - step #56 R -3166043.60 -1864908.40 -1801135.20 500000.00 T= 8897.43 K 2026-04-28 17:56:44,054 INFO - step #57 R -3186542.24 -1877973.02 -1808569.22 500000.00 T= 8588.62 K 2026-04-28 17:56:47,515 INFO - step #58 R -3182470.49 -1871377.19 -1811093.30 500000.00 T= 8235.70 K 2026-04-28 17:56:48,717 INFO - step #59 R -3187285.35 -1812898.46 -1774386.90 400000.00 T= 8118.06 K 2026-04-28 17:56:50,229 INFO - step #60 R -3122584.25 -1835050.18 -1787534.07 500000.00 T= 7971.01 K 2026-04-28 17:56:51,608 INFO - step #61 T -3133171.07 -1786587.70 -1746583.37 400000.00 T= 7897.49 K 2026-04-28 17:56:53,018 INFO - step #62 R -3113073.11 -1824738.65 -1788334.46 500000.00 T= 7765.14 K 2026-04-28 17:56:54,406 INFO - step #63 R -3043149.38 -1791806.73 -1751342.65 500000.00 T= 7632.80 K 2026-04-28 17:56:54,912 INFO - step #64 R -3054154.53 -1690205.80 -1663948.73 300000.00 T= 7588.68 K 2026-04-28 17:56:55,715 INFO - step #65 R -3101792.49 -1768335.64 -1733456.84 400000.00 T= 7515.16 K 2026-04-28 17:57:03,322 INFO - step #66 R -3077133.14 -1700276.44 -1676856.70 300000.00 T= 6750.50 K 2026-04-28 17:57:03,816 INFO - step #67 R -2697866.26 -1557929.47 -1539936.79 400000.00 T= 6706.38 K 2026-04-28 17:57:04,024 INFO - step #68 R -2838117.92 -1689301.22 -1648816.70 500000.00 T= 6691.68 K 2026-04-28 17:57:04,232 INFO - 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step #79 R -3097851.96 -1775093.78 -1722758.18 400000.00 T= 5750.56 K 2026-04-28 17:57:15,914 INFO - step #80 R -3159169.10 -1796283.50 -1762885.60 400000.00 T= 5647.62 K 2026-04-28 17:57:16,643 INFO - step #81 T -3113021.85 -1767815.50 -1745206.35 400000.00 T= 5588.80 K 2026-04-28 17:57:17,027 INFO - step #82 T -3061387.08 -1602472.27 -1558914.81 100000.00 T= 5559.39 K 2026-04-28 17:57:17,843 INFO - step #83 R -3037279.76 -1587078.33 -1550201.43 100000.00 T= 5485.87 K 2026-04-28 17:57:19,326 INFO - step #84 R -3076501.99 -1604836.46 -1571665.53 100000.00 T= 5412.34 K 2026-04-28 17:57:19,864 INFO - step #85 T -3074895.53 -1808786.00 -1766109.53 500000.00 T= 5368.23 K 2026-04-28 17:57:20,361 INFO - step #86 R -3003065.17 -1619913.50 -1583151.67 200000.00 T= 5324.11 K 2026-04-28 17:57:21,442 INFO - step #87 R -3040583.59 -1641318.26 -1599265.33 200000.00 T= 5221.18 K 2026-04-28 17:57:21,962 INFO - step #88 T -3127803.64 -1668515.12 -1659288.52 200000.00 T= 5177.06 K 2026-04-28 17:57:22,602 INFO - step #89 R -3152607.35 -1680080.61 -1672526.74 200000.00 T= 5118.24 K 2026-04-28 17:57:27,168 INFO - step #90 R -3077436.65 -1761902.26 -1715534.39 400000.00 T= 4662.39 K 2026-04-28 17:57:27,394 INFO - step #91 T -3142834.92 -1851626.97 -1791207.95 500000.00 T= 4647.68 K 2026-04-28 17:57:27,611 INFO - step #92 R -3187641.22 -1868573.99 -1819067.23 500000.00 T= 4632.98 K 2026-04-28 17:57:29,565 INFO - step #93 R -3144715.46 -1791949.33 -1752766.13 400000.00 T= 4441.81 K 2026-04-28 17:57:29,930 INFO - step #94 R -3222990.52 -1883945.86 -1839044.66 500000.00 T= 4412.40 K 2026-04-28 17:57:32,159 INFO - step #95 R -3338611.07 -1728962.04 -1709649.02 100000.00 T= 4191.83 K 2026-04-28 17:57:36,665 INFO - step #96 R -3289844.55 -1750970.06 -1738874.49 200000.00 T= 3735.97 K 2026-04-28 17:57:37,736 INFO - step #97 R -3285003.95 -1708860.85 -1676143.11 100000.00 T= 3633.04 K 2026-04-28 17:57:39,536 INFO - step #98 R -3323095.00 -1777341.61 -1745753.39 200000.00 T= 3544.81 K 2026-04-28 17:57:41,778 INFO - step #99 R -3357581.77 -1903232.53 -1854349.24 400000.00 T= 3338.94 K 2026-04-28 17:57:44,607 INFO - step #100 T -3384304.29 -1958710.62 -1925593.67 500000.00 T= 3059.54 K 2026-04-28 17:57:50,736 INFO - step #101 T -3328792.36 -1917975.38 -1910816.98 500000.00 T= 2441.93 K 2026-04-28 17:57:54,638 INFO - step #102 R -3335290.06 -1923094.83 -1912195.23 500000.00 T= 2044.90 K 2026-04-28 17:58:04,500 INFO - step #103 R -3350680.58 -1926438.95 -1924241.63 500000.00 T= 1044.96 K 2026-04-28 17:58:08,860 INFO - step #104 R -3353164.85 -1937796.78 -1915368.08 500000.00 T= 603.81 K 2026-04-28 17:58:11,652 INFO - step #105 R -3361348.31 -1934963.67 -1926384.64 500000.00 T= 324.41 K 2026-04-28 17:58:13,336 INFO - save short traj 2026-04-28 17:58:13,420 INFO - save best.pdb 2026-04-28 17:58:13,528 INFO - save plot e_step.png 2026-04-28 17:58:14,019 INFO - done 2026-04-28 17:58:15,329 INFO - start - parameters: File name /home/rpdock/web/media/jobs/12967bbf-65b9-49e9-b7a4-7793b1f8a860//ref_struc/na-prot_11/na-prot_11.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 17:58:17,198 INFO - 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step #11 T -2160580.86 -1155886.95 -1104693.91 100000.00 T= 14250.05 K 2026-04-28 17:58:24,324 INFO - step #12 T -2095730.14 -1122617.50 -1073112.64 100000.00 T= 14205.93 K 2026-04-28 17:58:24,790 INFO - step #13 T -1990429.81 -1052249.89 -1038179.92 100000.00 T= 14161.82 K 2026-04-28 17:58:25,118 INFO - step #14 T -2186331.06 -1375227.49 -1311103.57 500000.00 T= 14147.11 K 2026-04-28 17:58:25,590 INFO - step #15 T -2244078.59 -1183888.56 -1160190.03 100000.00 T= 14103.00 K 2026-04-28 17:58:26,220 INFO - step #16 R -2257866.57 -1296028.31 -1261838.26 300000.00 T= 14044.18 K 2026-04-28 17:58:26,700 INFO - step #17 R -2248049.68 -1290605.38 -1257444.30 300000.00 T= 14000.06 K 2026-04-28 17:58:27,181 INFO - step #18 T -2039563.46 -1279506.48 -1260056.98 500000.00 T= 13955.95 K 2026-04-28 17:58:27,679 INFO - step #19 R -2227436.23 -1325644.92 -1301791.31 400000.00 T= 13926.54 K 2026-04-28 17:58:28,303 INFO - step #20 R -2207650.90 -1317046.90 -1290604.00 400000.00 T= 13867.72 K 2026-04-28 17:58:29,052 INFO - step #21 R -2104259.86 -1179838.23 -1124421.63 200000.00 T= 13794.19 K 2026-04-28 17:58:29,264 INFO - step #22 R -2175654.88 -1256819.38 -1218835.51 300000.00 T= 13779.49 K 2026-04-28 17:58:29,477 INFO - step #23 T -2249862.78 -1229653.11 -1220209.67 200000.00 T= 13764.78 K 2026-04-28 17:58:29,689 INFO - step #24 T -2473849.23 -1354765.14 -1319084.09 200000.00 T= 13750.08 K 2026-04-28 17:58:30,224 INFO - step #25 R -2487910.47 -1317878.41 -1270032.05 100000.00 T= 13720.67 K 2026-04-28 17:58:31,141 INFO - step #26 R -2481553.87 -1358065.39 -1323488.48 200000.00 T= 13632.44 K 2026-04-28 17:58:31,767 INFO - step #27 T -2297679.62 -1428027.59 -1369652.02 500000.00 T= 13573.62 K 2026-04-28 17:58:31,978 INFO - step #28 R -2435277.42 -1294808.11 -1240469.31 100000.00 T= 13558.91 K 2026-04-28 17:58:32,873 INFO - step #29 R -2303955.18 -1236219.00 -1167736.18 100000.00 T= 13470.68 K 2026-04-28 17:58:33,884 INFO - step #30 R -2403865.08 -1340013.09 -1263851.99 200000.00 T= 13397.16 K 2026-04-28 17:58:35,519 INFO - step #31 R -2299896.30 -1275281.79 -1224614.50 200000.00 T= 13235.40 K 2026-04-28 17:58:36,152 INFO - step #32 R -2214870.33 -1374561.72 -1340308.61 500000.00 T= 13176.58 K 2026-04-28 17:58:36,366 INFO - step #33 T -2468928.37 -1486852.98 -1482075.39 500000.00 T= 13161.88 K 2026-04-28 17:58:36,587 INFO - step #34 T -2505474.31 -1432141.98 -1373332.33 300000.00 T= 13147.17 K 2026-04-28 17:58:37,909 INFO - step #35 T -2362289.94 -1362033.58 -1300256.36 300000.00 T= 13014.83 K 2026-04-28 17:58:38,117 INFO - step #36 R -2347653.64 -1307243.54 -1240410.11 200000.00 T= 13000.12 K 2026-04-28 17:58:38,772 INFO - step #37 R -2235020.81 -1337343.67 -1297677.14 400000.00 T= 12970.71 K 2026-04-28 17:58:39,405 INFO - step #38 T -2378953.82 -1488981.79 -1489972.03 600000.00 T= 12911.89 K 2026-04-28 17:58:39,619 INFO - step #39 R -2738767.70 -1630580.34 -1608187.36 500000.00 T= 12897.19 K 2026-04-28 17:58:39,860 INFO - step #40 T -2872828.75 -1701295.24 -1671533.51 500000.00 T= 12882.48 K 2026-04-28 17:58:40,500 INFO - step #41 T -3114048.89 -1826801.65 -1787247.23 500000.00 T= 12823.66 K 2026-04-28 17:58:40,998 INFO - step #42 R -3118179.98 -1881697.49 -1836482.49 600000.00 T= 12779.55 K 2026-04-28 17:58:43,203 INFO - step #43 R -3114070.68 -1776735.26 -1737335.42 400000.00 T= 12558.97 K 2026-04-28 17:58:44,127 INFO - step #44 R -3154166.54 -1902131.16 -1852035.38 600000.00 T= 12470.74 K 2026-04-28 17:58:46,475 INFO - step #45 R -3018820.18 -1677441.18 -1641379.00 300000.00 T= 12279.58 K 2026-04-28 17:58:46,690 INFO - step #46 R -3073230.84 -1860628.41 -1812602.44 600000.00 T= 12264.87 K 2026-04-28 17:58:47,054 INFO - step #47 R -3205226.91 -1820257.48 -1784969.43 400000.00 T= 12235.46 K 2026-04-28 17:58:48,109 INFO - step #48 R -3221457.07 -1827457.42 -1793999.64 400000.00 T= 12132.53 K 2026-04-28 17:58:48,892 INFO - step #49 R -3219265.37 -1824635.51 -1794629.87 400000.00 T= 12059.00 K 2026-04-28 17:58:49,105 INFO - step #50 R -2989420.43 -1655011.64 -1634408.79 300000.00 T= 12044.30 K 2026-04-28 17:58:49,742 INFO - step #51 R -3109546.96 -1775786.28 -1733760.68 400000.00 T= 11985.48 K 2026-04-28 17:58:50,246 INFO - step #52 T -3357057.61 -2097025.85 -2060031.75 800000.00 T= 11941.36 K 2026-04-28 17:58:53,253 INFO - step #53 T -3384636.92 -1883864.23 -1900772.69 400000.00 T= 11691.38 K 2026-04-28 17:58:53,630 INFO - step #54 R -3369385.74 -1882472.43 -1886913.31 400000.00 T= 11661.97 K 2026-04-28 17:58:56,582 INFO - step #55 T -2926509.73 -1708585.77 -1717923.95 500000.00 T= 11367.87 K 2026-04-28 17:58:56,798 INFO - step #56 R -2954452.51 -1671601.62 -1682850.89 400000.00 T= 11353.16 K 2026-04-28 17:58:58,579 INFO - step #57 R -2965699.11 -1622902.63 -1642796.48 300000.00 T= 11176.70 K 2026-04-28 17:58:59,218 INFO - step #58 T -2915386.68 -1549446.14 -1565940.54 200000.00 T= 11117.88 K 2026-04-28 17:59:00,655 INFO - step #59 R -2763915.42 -1623718.91 -1640196.50 500000.00 T= 10970.83 K 2026-04-28 17:59:00,865 INFO - step #60 T -2906960.45 -1654517.36 -1652443.09 400000.00 T= 10956.13 K 2026-04-28 17:59:01,078 INFO - step #61 R -2917221.50 -1666649.13 -1650572.38 400000.00 T= 10941.42 K 2026-04-28 17:59:01,291 INFO - step #62 T -3140172.53 -1771609.74 -1768562.79 400000.00 T= 10926.72 K 2026-04-28 17:59:02,297 INFO - step #63 R -3122525.49 -1771649.15 -1750876.34 400000.00 T= 10882.60 K 2026-04-28 17:59:05,913 INFO - step #64 R -3213072.05 -1811386.08 -1801685.98 400000.00 T= 10544.39 K 2026-04-28 17:59:06,590 INFO - step #65 T -3283209.03 -2154340.04 -2128868.99 1000000.00 T= 10485.57 K 2026-04-28 17:59:09,603 INFO - step #66 R -3347848.24 -2029224.04 -2018624.19 700000.00 T= 10191.47 K 2026-04-28 17:59:09,820 INFO - step #67 R -3338917.76 -2024006.56 -2014911.20 700000.00 T= 10176.76 K 2026-04-28 17:59:10,182 INFO - step #68 R -3333923.75 -2025931.12 -2007992.63 700000.00 T= 10147.35 K 2026-04-28 17:59:14,127 INFO - step #69 R -3346377.69 -2029348.47 -2017029.22 700000.00 T= 9750.32 K 2026-04-28 17:59:15,769 INFO - step #70 R -3361409.91 -2033942.75 -2027467.16 700000.00 T= 9588.56 K 2026-04-28 17:59:17,296 INFO - step #71 R -3379095.09 -2043004.10 -2036090.99 700000.00 T= 9441.51 K 2026-04-28 17:59:18,097 INFO - step #72 R -3167931.77 -1987807.26 -1980124.51 800000.00 T= 9367.99 K 2026-04-28 17:59:23,924 INFO - step #73 R -3382375.22 -2046695.40 -2035679.82 700000.00 T= 8882.72 K 2026-04-28 17:59:27,675 INFO - step #74 R -3540617.33 -2078973.39 -2061643.95 600000.00 T= 8515.10 K 2026-04-28 17:59:35,786 INFO - step #75 T -3251453.47 -1986907.40 -1964546.07 700000.00 T= 7691.62 K 2026-04-28 17:59:37,011 INFO - step #76 R -3156062.88 -1931928.65 -1924134.23 700000.00 T= 7573.98 K 2026-04-28 17:59:37,364 INFO - step #77 R -3122029.89 -1916098.68 -1905931.22 700000.00 T= 7544.57 K 2026-04-28 17:59:38,900 INFO - step #78 T -2940744.39 -1711601.94 -1729142.45 500000.00 T= 7397.52 K 2026-04-28 17:59:39,137 INFO - step #79 R -2939294.13 -1711846.72 -1727447.41 500000.00 T= 7382.81 K 2026-04-28 17:59:39,387 INFO - step #80 R -2965857.23 -1726908.57 -1738948.66 500000.00 T= 7368.11 K 2026-04-28 17:59:40,269 INFO - step #81 T -3039202.71 -1677920.61 -1661282.10 300000.00 T= 7294.58 K 2026-04-28 17:59:41,602 INFO - step #82 R -3108011.87 -1708390.80 -1699621.07 300000.00 T= 7162.24 K 2026-04-28 17:59:42,960 INFO - step #83 T -3136470.93 -1873971.18 -1862499.75 600000.00 T= 7103.42 K 2026-04-28 17:59:43,196 INFO - step #84 R -3272743.57 -1881679.77 -1891063.80 500000.00 T= 7088.71 K 2026-04-28 17:59:49,582 INFO - step #85 T -3349190.20 -1879670.70 -1869519.50 400000.00 T= 6471.10 K 2026-04-28 17:59:52,967 INFO - step #86 R -3350943.40 -1879670.70 -1871272.70 400000.00 T= 6132.89 K 2026-04-28 17:59:57,450 INFO - step #87 R -3285626.72 -1848494.74 -1837131.97 400000.00 T= 5677.03 K 2026-04-28 17:59:57,803 INFO - step #88 R -3304245.56 -1859535.55 -1844710.01 400000.00 T= 5647.62 K 2026-04-28 17:59:58,017 INFO - step #89 R -3306472.25 -1859240.20 -1847232.06 400000.00 T= 5632.92 K 2026-04-28 18:00:03,862 INFO - step #90 R -3150706.38 -1776107.49 -1774598.89 400000.00 T= 5059.42 K 2026-04-28 18:00:04,779 INFO - step #91 R -3022291.89 -1753103.77 -1769188.12 500000.00 T= 4971.19 K 2026-04-28 18:00:04,990 INFO - step #92 R -3137101.93 -1766243.42 -1770858.52 400000.00 T= 4956.49 K 2026-04-28 18:00:05,341 INFO - step #93 T -3113750.74 -1755908.40 -1757842.35 400000.00 T= 4927.08 K 2026-04-28 18:00:06,267 INFO - step #94 T -3083216.41 -1847119.93 -1836096.48 600000.00 T= 4838.85 K 2026-04-28 18:00:10,892 INFO - step #95 T -3140363.21 -1872652.35 -1867710.87 600000.00 T= 4500.63 K 2026-04-28 18:00:12,392 INFO - step #96 T -3189157.25 -1962764.60 -1926392.64 700000.00 T= 4368.29 K 2026-04-28 18:00:15,622 INFO - step #97 R -3226265.95 -2123047.32 -2103218.63 1000000.00 T= 4074.19 K 2026-04-28 18:00:16,153 INFO - step #98 R -3310503.51 -1976270.27 -1934233.24 600000.00 T= 4030.07 K 2026-04-28 18:00:16,532 INFO - step #99 R -3309629.34 -1976451.98 -1933177.37 600000.00 T= 4000.66 K 2026-04-28 18:00:20,817 INFO - step #100 R -3420186.08 -2069469.28 -2050716.80 700000.00 T= 3574.22 K 2026-04-28 18:00:33,621 INFO - step #101 R -3406975.19 -2060339.22 -2046635.97 700000.00 T= 2265.47 K 2026-04-28 18:00:55,089 INFO - save short traj 2026-04-28 18:00:55,181 INFO - save best.pdb 2026-04-28 18:00:55,204 INFO - save plot e_step.png 2026-04-28 18:00:55,638 INFO - done