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step #139 R -1810125.61 -1211357.05 -1098768.55 500000.00 T= 5647.62 K 2026-05-24 16:46:33,306 INFO - step #140 T -1799039.44 -1274387.27 -1124652.17 600000.00 T= 5324.11 K 2026-05-24 16:46:33,673 INFO - step #141 T -1864229.41 -1255735.44 -1108493.98 500000.00 T= 5191.77 K 2026-05-24 16:46:34,084 INFO - step #142 R -1930603.45 -1280380.73 -1150222.72 500000.00 T= 5044.72 K 2026-05-24 16:46:35,119 INFO - step #143 R -1939435.08 -1287506.51 -1151928.57 500000.00 T= 4647.68 K 2026-05-24 16:46:35,445 INFO - step #144 R -1920013.46 -1274825.62 -1145187.84 500000.00 T= 4530.04 K 2026-05-24 16:46:35,963 INFO - step #145 T -1928404.80 -1325170.34 -1203234.46 600000.00 T= 4338.88 K 2026-05-24 16:46:37,368 INFO - step #146 R -1937301.60 -1341530.15 -1195771.45 600000.00 T= 3809.50 K 2026-05-24 16:46:38,581 INFO - step #147 R -1948071.08 -1343993.33 -1204077.75 600000.00 T= 3353.64 K 2026-05-24 16:46:42,557 INFO - step #148 T -1977509.14 -1364263.05 -1213246.09 600000.00 T= 1824.32 K 2026-05-24 16:46:42,623 INFO - step #149 R -1971330.90 -1358084.81 -1213246.09 600000.00 T= 1809.62 K 2026-05-24 16:46:44,810 INFO - step #150 R -1971330.90 -1358084.81 -1213246.09 600000.00 T= 956.73 K 2026-05-24 16:46:45,585 INFO - step #151 R -1987757.16 -1374619.68 -1213137.48 600000.00 T= 662.63 K 2026-05-24 16:46:45,690 INFO - step #152 R -1986872.58 -1372376.83 -1214495.75 600000.00 T= 633.22 K 2026-05-24 16:46:47,361 INFO - save short traj 2026-05-24 16:46:47,396 INFO - save best.pdb 2026-05-24 16:46:47,418 INFO - save plot e_step.png 2026-05-24 16:46:47,857 INFO - done 2026-05-24 16:46:48,592 INFO - start - parameters: File name /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_19615/na-prot_19615.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-05-24 16:46:48,967 INFO - step #1 T -1489142.15 -1285299.52 -1103842.63 900000.00 T= 14970.59 K 2026-05-24 16:46:49,031 INFO - step #2 T -1791673.83 -1175477.70 -1016196.13 400000.00 T= 14955.89 K 2026-05-24 16:46:49,134 INFO - step #3 R -1807543.71 -1242770.99 -1064772.72 500000.00 T= 14926.48 K 2026-05-24 16:46:49,345 INFO - step #4 T -1858773.13 -1178315.87 -980457.27 300000.00 T= 14852.95 K 2026-05-24 16:46:49,484 INFO - step #5 T -1819787.03 -1313725.94 -1106061.09 600000.00 T= 14808.84 K 2026-05-24 16:46:49,587 INFO - step #6 T -1496265.34 -1385679.68 -1210585.66 1100000.00 T= 14779.43 K 2026-05-24 16:46:49,655 INFO - step #7 T -1770633.43 -1259921.20 -1110712.23 600000.00 T= 14764.72 K 2026-05-24 16:46:49,911 INFO - step #8 R -1954911.11 -1317116.04 -1137795.07 500000.00 T= 14676.49 K 2026-05-24 16:46:50,127 INFO - step #9 R -1788678.40 -1278658.57 -1110019.83 600000.00 T= 14602.97 K 2026-05-24 16:46:50,232 INFO - step #10 T -1877114.68 -1283310.18 -1093804.49 500000.00 T= 14573.56 K 2026-05-24 16:46:50,414 INFO - step #11 R -2074164.47 -1326451.86 -1147712.61 400000.00 T= 14514.74 K 2026-05-24 16:46:50,554 INFO - step #12 R -2019571.54 -1349395.00 -1170176.54 500000.00 T= 14470.62 K 2026-05-24 16:46:51,082 INFO - step #13 R -2072768.53 -1375524.72 -1197243.81 500000.00 T= 14294.16 K 2026-05-24 16:46:51,345 INFO - step #14 R -2049568.69 -1367569.07 -1181999.61 500000.00 T= 14205.93 K 2026-05-24 16:46:51,413 INFO - step #15 R -1966292.64 -1389244.76 -1177047.89 600000.00 T= 14191.23 K 2026-05-24 16:46:51,593 INFO - step #16 R -1990791.29 -1330824.56 -1159966.73 500000.00 T= 14132.41 K 2026-05-24 16:46:51,772 INFO - step #17 R -1985411.20 -1324581.92 -1160829.28 500000.00 T= 14073.59 K 2026-05-24 16:46:52,061 INFO - step #18 R -1656287.44 -1254782.14 -1101505.30 700000.00 T= 13970.65 K 2026-05-24 16:46:52,162 INFO - step #19 T -1805053.38 -1218667.20 -1086386.17 500000.00 T= 13941.24 K 2026-05-24 16:46:52,476 INFO - step #20 T -1621158.26 -1078611.37 -942546.89 400000.00 T= 13823.60 K 2026-05-24 16:46:52,576 INFO - step #21 R -1703136.85 -1117213.30 -985923.55 400000.00 T= 13794.19 K 2026-05-24 16:46:52,681 INFO - step #22 T -1787441.39 -1177935.20 -1009506.19 400000.00 T= 13764.78 K 2026-05-24 16:46:52,825 INFO - step #23 R -1870894.85 -1225539.91 -1045354.94 400000.00 T= 13720.67 K 2026-05-24 16:46:53,041 INFO - step #24 T -1774974.47 -1263332.28 -1111642.19 600000.00 T= 13647.14 K 2026-05-24 16:46:53,226 INFO - step #25 T -1797991.29 -1276829.94 -1121161.35 600000.00 T= 13617.73 K 2026-05-24 16:46:53,294 INFO - step #26 R -1854854.15 -1308351.14 -1146503.01 600000.00 T= 13603.03 K 2026-05-24 16:46:53,621 INFO - step #27 R -1810211.74 -1284220.90 -1125990.84 600000.00 T= 13485.39 K 2026-05-24 16:46:53,724 INFO - step #28 R -1861389.99 -1214707.84 -1046682.14 400000.00 T= 13455.98 K 2026-05-24 16:46:53,788 INFO - step #29 T -1844980.31 -1219478.54 -1025501.77 400000.00 T= 13441.27 K 2026-05-24 16:46:53,928 INFO - step #30 R -1612054.43 -1249922.09 -1062132.34 700000.00 T= 13397.16 K 2026-05-24 16:46:53,996 INFO - step #31 R -1436277.58 -1267333.56 -1068944.02 900000.00 T= 13382.45 K 2026-05-24 16:46:54,108 INFO - step #32 T -1917806.29 -1203509.90 -1014296.39 300000.00 T= 13353.04 K 2026-05-24 16:46:54,354 INFO - step #33 T -1766326.96 -1227364.41 -1038962.55 500000.00 T= 13264.81 K 2026-05-24 16:46:54,420 INFO - step #34 T -1815017.66 -1289198.51 -1125819.15 600000.00 T= 13250.11 K 2026-05-24 16:46:54,826 INFO - step #35 R -2045821.30 -1376528.67 -1169292.63 500000.00 T= 13103.06 K 2026-05-24 16:46:55,023 INFO - step #36 R -2058521.39 -1377990.52 -1180530.87 500000.00 T= 13044.24 K 2026-05-24 16:46:55,587 INFO - step #37 R -2029873.32 -1361436.53 -1168436.79 500000.00 T= 12897.19 K 2026-05-24 16:46:56,085 INFO - step #38 R -2015174.43 -1356873.40 -1158301.03 500000.00 T= 12735.43 K 2026-05-24 16:46:56,200 INFO - step #39 T -1925702.20 -1355242.86 -1170459.33 600000.00 T= 12706.02 K 2026-05-24 16:46:56,317 INFO - step #40 R -1928523.18 -1358063.85 -1170459.33 600000.00 T= 12676.61 K 2026-05-24 16:46:56,515 INFO - step #41 R -1929603.58 -1361670.71 -1167932.87 600000.00 T= 12617.79 K 2026-05-24 16:46:56,967 INFO - step #42 R -1928468.74 -1358063.85 -1170404.89 600000.00 T= 12456.04 K 2026-05-24 16:46:57,640 INFO - step #43 R -1982596.28 -1395137.32 -1187458.96 600000.00 T= 12206.05 K 2026-05-24 16:46:57,784 INFO - step #44 R -1968816.07 -1384838.71 -1183977.35 600000.00 T= 12161.94 K 2026-05-24 16:46:57,888 INFO - step #45 R -1949969.82 -1368730.22 -1181239.60 600000.00 T= 12132.53 K 2026-05-24 16:46:58,107 INFO - step #46 T -1954201.43 -1321453.14 -1132748.30 500000.00 T= 12059.00 K 2026-05-24 16:46:58,175 INFO - step #47 R -2041065.33 -1367547.86 -1173517.46 500000.00 T= 12044.30 K 2026-05-24 16:46:58,851 INFO - step #48 R -1763434.53 -1251635.95 -1111798.58 600000.00 T= 11853.13 K 2026-05-24 16:46:58,921 INFO - step #49 R -1840458.49 -1340711.35 -1199747.14 700000.00 T= 11838.43 K 2026-05-24 16:46:58,987 INFO - step #50 R -1710551.01 -1326956.32 -1183594.69 800000.00 T= 11823.72 K 2026-05-24 16:46:59,136 INFO - step #51 R -1738088.26 -1295770.19 -1142318.08 700000.00 T= 11779.61 K 2026-05-24 16:46:59,240 INFO - step #52 T -1687681.12 -1171791.72 -1015889.39 500000.00 T= 11750.20 K 2026-05-24 16:46:59,488 INFO - step #53 R -1832819.00 -1191962.30 -1040856.71 400000.00 T= 11661.97 K 2026-05-24 16:46:59,700 INFO - step #54 R -1835832.80 -1198040.49 -1037792.31 400000.00 T= 11588.44 K 2026-05-24 16:47:00,321 INFO - step #55 R -1817442.91 -1242941.20 -1074501.71 500000.00 T= 11353.16 K 2026-05-24 16:47:00,425 INFO - step #56 R -1824968.58 -1249812.68 -1075155.91 500000.00 T= 11323.75 K 2026-05-24 16:47:00,489 INFO - step #57 R -1824968.58 -1249812.68 -1075155.91 500000.00 T= 11309.05 K 2026-05-24 16:47:00,593 INFO - step #58 T -1786050.17 -1367068.94 -1218981.23 800000.00 T= 11279.64 K 2026-05-24 16:47:00,807 INFO - step #59 T -1853241.02 -1405246.60 -1247994.43 800000.00 T= 11206.11 K 2026-05-24 16:47:01,127 INFO - step #60 R -1864393.25 -1411593.06 -1252800.19 800000.00 T= 11162.00 K 2026-05-24 16:47:01,269 INFO - step #61 T -1943904.37 -1406231.47 -1237672.90 700000.00 T= 11117.88 K 2026-05-24 16:47:01,376 INFO - step #62 R -1951595.37 -1403282.38 -1248312.99 700000.00 T= 11088.47 K 2026-05-24 16:47:01,987 INFO - step #63 T -1796987.13 -1361241.68 -1235745.45 800000.00 T= 10867.90 K 2026-05-24 16:47:02,302 INFO - step #64 R -1845943.40 -1390441.73 -1255501.68 800000.00 T= 10764.96 K 2026-05-24 16:47:02,457 INFO - step #65 R -1846946.98 -1391445.30 -1255501.68 800000.00 T= 10720.85 K 2026-05-24 16:47:02,736 INFO - step #66 T -1828733.29 -1399469.56 -1229263.73 800000.00 T= 10632.62 K 2026-05-24 16:47:03,139 INFO - step #67 R -1821074.40 -1396213.43 -1224860.97 800000.00 T= 10500.27 K 2026-05-24 16:47:03,203 INFO - step #68 T -1989802.83 -1483582.71 -1306220.12 800000.00 T= 10485.57 K 2026-05-24 16:47:03,271 INFO - step #69 T -1925817.28 -1441687.21 -1284130.07 800000.00 T= 10470.86 K 2026-05-24 16:47:03,728 INFO - step #70 R -1882695.98 -1419992.27 -1262703.71 800000.00 T= 10309.11 K 2026-05-24 16:47:03,845 INFO - step #71 T -1881756.16 -1435868.62 -1245887.54 800000.00 T= 10279.70 K 2026-05-24 16:47:04,464 INFO - step #72 R -1881756.16 -1435868.62 -1245887.54 800000.00 T= 10059.12 K 2026-05-24 16:47:04,687 INFO - step #73 R -1884936.95 -1435755.55 -1249181.40 800000.00 T= 9985.60 K 2026-05-24 16:47:04,794 INFO - step #74 T -1870119.75 -1423395.28 -1246724.47 800000.00 T= 9956.19 K 2026-05-24 16:47:04,861 INFO - step #75 R -1933498.04 -1469017.11 -1264480.92 800000.00 T= 9941.48 K 2026-05-24 16:47:05,387 INFO - step #76 R -1942734.45 -1473410.64 -1269323.81 800000.00 T= 9838.55 K 2026-05-24 16:47:05,496 INFO - step #77 R -2037947.94 -1467004.83 -1270943.11 700000.00 T= 9809.14 K 2026-05-24 16:47:05,603 INFO - step #78 T -2113090.15 -1491870.26 -1321219.90 700000.00 T= 9779.73 K 2026-05-24 16:47:06,299 INFO - step #79 R -2125428.25 -1503895.28 -1321532.97 700000.00 T= 9529.74 K 2026-05-24 16:47:06,719 INFO - step #80 R -2069128.84 -1472933.30 -1296195.54 700000.00 T= 9382.69 K 2026-05-24 16:47:08,116 INFO - step #81 R -2073175.08 -1475392.05 -1297783.03 700000.00 T= 8868.02 K 2026-05-24 16:47:09,124 INFO - step #82 R -2130053.65 -1505940.22 -1324113.43 700000.00 T= 8500.39 K 2026-05-24 16:47:10,772 INFO - step #83 R -2113413.31 -1500652.11 -1312761.20 700000.00 T= 7897.49 K 2026-05-24 16:47:10,997 INFO - step #84 R -2113528.26 -1500652.11 -1312876.15 700000.00 T= 7823.96 K 2026-05-24 16:47:11,461 INFO - step #85 R -2043229.72 -1456680.63 -1286549.09 700000.00 T= 7662.21 K 2026-05-24 16:47:11,878 INFO - step #86 R -2121079.25 -1504218.06 -1316861.20 700000.00 T= 7515.16 K 2026-05-24 16:47:13,136 INFO - step #87 R -2136210.92 -1509786.08 -1326424.84 700000.00 T= 7044.60 K 2026-05-24 16:47:13,545 INFO - step #88 R -2070789.35 -1469929.01 -1300860.34 700000.00 T= 6897.55 K 2026-05-24 16:47:14,478 INFO - step #89 R -1982392.86 -1425718.58 -1256674.28 700000.00 T= 6559.33 K 2026-05-24 16:47:15,120 INFO - step #90 R -1977462.21 -1417506.54 -1259955.67 700000.00 T= 6324.05 K 2026-05-24 16:47:15,821 INFO - step #91 R -1966475.32 -1483988.24 -1282487.08 800000.00 T= 6177.00 K 2026-05-24 16:47:15,896 INFO - step #92 R -1957180.20 -1477190.19 -1279990.01 800000.00 T= 6162.30 K 2026-05-24 16:47:16,487 INFO - step #93 R -1923652.32 -1449989.64 -1273662.67 800000.00 T= 5956.43 K 2026-05-24 16:47:16,632 INFO - step #94 R -1974974.31 -1485251.57 -1289722.74 800000.00 T= 5912.31 K 2026-05-24 16:47:16,696 INFO - step #95 T -1777481.91 -1372640.36 -1204841.55 800000.00 T= 5897.61 K 2026-05-24 16:47:16,804 INFO - step #96 T -1991420.07 -1500506.13 -1290913.95 800000.00 T= 5868.20 K 2026-05-24 16:47:17,389 INFO - step #97 T -1874942.18 -1419751.73 -1255190.45 800000.00 T= 5662.33 K 2026-05-24 16:47:17,493 INFO - step #98 R -1892746.87 -1432313.31 -1260433.56 800000.00 T= 5632.92 K 2026-05-24 16:47:17,801 INFO - step #99 R -1824981.03 -1495271.11 -1329709.92 1000000.00 T= 5529.98 K 2026-05-24 16:47:17,986 INFO - step #100 R -1844691.82 -1406090.36 -1238601.45 800000.00 T= 5471.16 K 2026-05-24 16:47:18,053 INFO - step #101 R -1867735.22 -1419376.17 -1248359.05 800000.00 T= 5456.46 K 2026-05-24 16:47:18,198 INFO - step #102 T -1877257.21 -1428887.91 -1248369.31 800000.00 T= 5412.34 K 2026-05-24 16:47:18,417 INFO - step #103 R -1866040.18 -1424874.24 -1241165.94 800000.00 T= 5338.82 K 2026-05-24 16:47:18,844 INFO - step #104 R -1954540.96 -1453353.53 -1301187.43 800000.00 T= 5191.77 K 2026-05-24 16:47:19,068 INFO - step #105 R -1938950.87 -1446700.60 -1292250.27 800000.00 T= 5118.24 K 2026-05-24 16:47:19,135 INFO - step #106 R -1906890.55 -1431608.30 -1275282.25 800000.00 T= 5103.54 K 2026-05-24 16:47:19,391 INFO - step #107 R -1917572.33 -1436647.73 -1280924.60 800000.00 T= 5015.31 K 2026-05-24 16:47:19,728 INFO - step #108 R -1934773.07 -1443810.18 -1290962.89 800000.00 T= 4897.67 K 2026-05-24 16:47:19,911 INFO - step #109 T -1870746.44 -1474314.57 -1296431.87 900000.00 T= 4838.85 K 2026-05-24 16:47:20,110 INFO - step #110 T -1919711.14 -1464417.87 -1255293.27 800000.00 T= 4780.03 K 2026-05-24 16:47:20,415 INFO - step #111 R -2019062.64 -1445817.73 -1273244.91 700000.00 T= 4677.09 K 2026-05-24 16:47:23,909 INFO - step #112 R -2041360.95 -1459478.98 -1281881.97 700000.00 T= 3515.40 K 2026-05-24 16:47:24,648 INFO - step #113 R -2041360.95 -1459478.98 -1281881.97 700000.00 T= 3250.71 K 2026-05-24 16:47:25,551 INFO - step #114 R -2041851.32 -1460599.68 -1281251.64 700000.00 T= 2927.20 K 2026-05-24 16:47:25,694 INFO - step #115 R -2042003.89 -1460616.87 -1281387.02 700000.00 T= 2883.08 K 2026-05-24 16:47:25,964 INFO - step #116 R -2054797.04 -1465195.60 -1289601.44 700000.00 T= 2794.85 K 2026-05-24 16:47:26,512 INFO - step #117 R -2085075.25 -1491984.15 -1293091.10 700000.00 T= 2603.69 K 2026-05-24 16:47:28,334 INFO - step #118 R -2083605.54 -1483007.07 -1300598.47 700000.00 T= 1927.26 K 2026-05-24 16:47:28,677 INFO - step #119 R -2083451.98 -1485477.90 -1297974.08 700000.00 T= 1809.62 K 2026-05-24 16:47:29,415 INFO - step #120 R -2091764.94 -1492718.53 -1299046.41 700000.00 T= 1544.93 K 2026-05-24 16:47:30,659 INFO - step #121 R -2093851.09 -1496988.34 -1296862.75 700000.00 T= 1089.07 K 2026-05-24 16:47:31,035 INFO - step #122 R -2112264.63 -1505848.07 -1306416.57 700000.00 T= 956.73 K 2026-05-24 16:47:31,141 INFO - step #123 R -2112290.70 -1506759.24 -1305531.47 700000.00 T= 927.32 K 2026-05-24 16:47:31,596 INFO - step #124 R -2131444.65 -1514256.21 -1317188.44 700000.00 T= 765.56 K 2026-05-24 16:47:33,514 INFO - save short traj 2026-05-24 16:47:33,549 INFO - save best.pdb 2026-05-24 16:47:33,571 INFO - save plot e_step.png 2026-05-24 16:47:33,992 INFO - done