2026-04-28 20:03:33,694 INFO - start - parameters: File name /home/rpdock/web/media/jobs/629e21dd-2962-42b3-94ab-0391bc554550//ref_struc/prot-na_5450/prot-na_5450.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 20:03:34,239 INFO - step #1 R -1547737.82 -1306596.19 -1141141.63 900000.00 T= 14900.31 K 2026-04-28 20:03:34,371 INFO - step #2 R -1905683.45 -1281327.96 -1124355.50 500000.00 T= 14850.46 K 2026-04-28 20:03:34,565 INFO - step #3 R -1913463.41 -1283444.23 -1130019.18 500000.00 T= 14700.92 K 2026-04-28 20:03:35,015 INFO - step #4 R -1796128.16 -1211199.05 -1084929.11 500000.00 T= 14302.14 K 2026-04-28 20:03:35,246 INFO - step #5 R -1811899.68 -1232472.09 -1079427.59 500000.00 T= 14102.75 K 2026-04-28 20:03:35,380 INFO - step #6 R -1495630.10 -1281306.90 -1114323.19 900000.00 T= 14052.90 K 2026-04-28 20:03:35,502 INFO - step #7 T -1503666.44 -1275246.63 -1128419.81 900000.00 T= 14003.05 K 2026-04-28 20:03:35,666 INFO - step #8 T -1465281.74 -1250888.66 -1114393.08 900000.00 T= 13903.36 K 2026-04-28 20:03:35,891 INFO - step #9 R -1428444.59 -1240338.02 -1088106.57 900000.00 T= 13853.51 K 2026-04-28 20:03:36,048 INFO - step #10 R -1458675.31 -1254418.48 -1104256.83 900000.00 T= 13753.81 K 2026-04-28 20:03:36,168 INFO - step #11 R -1446661.13 -1255492.21 -1091168.92 900000.00 T= 13703.97 K 2026-04-28 20:03:36,326 INFO - step #12 R -1470536.92 -1255330.50 -1115206.42 900000.00 T= 13604.27 K 2026-04-28 20:03:36,444 INFO - step #13 R -1464549.84 -1265836.07 -1098713.77 900000.00 T= 13554.42 K 2026-04-28 20:03:36,753 INFO - step #14 T -1737012.73 -1172264.48 -1064748.25 500000.00 T= 13454.73 K 2026-04-28 20:03:36,914 INFO - step #15 R -1840858.61 -1233599.15 -1107259.46 500000.00 T= 13355.03 K 2026-04-28 20:03:37,395 INFO - step #16 R -1850386.99 -1236220.45 -1114166.54 500000.00 T= 12806.71 K 2026-04-28 20:03:37,582 INFO - step #17 R -1837599.67 -1228171.81 -1109427.86 500000.00 T= 12657.17 K 2026-04-28 20:03:37,770 INFO - step #18 R -1862450.34 -1242830.52 -1119619.82 500000.00 T= 12507.63 K 2026-04-28 20:03:38,712 INFO - step #19 R -1723205.03 -1166333.82 -1056871.21 500000.00 T= 11610.37 K 2026-04-28 20:03:39,044 INFO - step #20 T -1790213.75 -1238697.65 -1051516.11 500000.00 T= 11261.44 K 2026-04-28 20:03:39,166 INFO - step #21 T -1834353.65 -1262904.60 -1071449.05 500000.00 T= 11211.59 K 2026-04-28 20:03:39,553 INFO - step #22 R -1844760.98 -1271397.09 -1073363.89 500000.00 T= 10812.81 K 2026-04-28 20:03:39,861 INFO - step #23 R -1845420.42 -1275304.36 -1070116.06 500000.00 T= 10513.73 K 2026-04-28 20:03:40,289 INFO - step #24 R -1840346.05 -1267071.81 -1073274.24 500000.00 T= 10414.03 K 2026-04-28 20:03:40,519 INFO - step #25 R -1843968.78 -1269992.85 -1073975.92 500000.00 T= 10214.64 K 2026-04-28 20:03:40,819 INFO - step #26 R -1808379.07 -1244309.73 -1064069.34 500000.00 T= 9915.56 K 2026-04-28 20:03:41,011 INFO - step #27 T -1905318.63 -1245818.08 -1059500.54 400000.00 T= 9766.02 K 2026-04-28 20:03:41,236 INFO - step #28 R -1869597.58 -1227558.75 -1042038.83 400000.00 T= 9566.63 K 2026-04-28 20:03:41,427 INFO - step #29 R -1874847.39 -1232208.04 -1042639.35 400000.00 T= 9417.08 K 2026-04-28 20:03:41,621 INFO - step #30 R -1757789.08 -1226471.43 -1031317.65 500000.00 T= 9267.54 K 2026-04-28 20:03:42,264 INFO - step #31 T -1844099.52 -1271850.56 -1072248.95 500000.00 T= 8968.46 K 2026-04-28 20:03:42,419 INFO - step #32 R -1833842.15 -1261669.09 -1072173.05 500000.00 T= 8868.76 K 2026-04-28 20:03:42,538 INFO - step #33 R -1833842.15 -1261669.09 -1072173.05 500000.00 T= 8818.92 K 2026-04-28 20:03:42,768 INFO - step #34 R -1963947.84 -1267776.27 -1096171.57 400000.00 T= 8619.53 K 2026-04-28 20:03:43,467 INFO - step #35 R -1962666.64 -1266495.07 -1096171.57 400000.00 T= 7772.12 K 2026-04-28 20:03:43,585 INFO - step #36 R -1828162.17 -1259935.82 -1068226.35 500000.00 T= 7722.27 K 2026-04-28 20:03:43,704 INFO - step #37 R -1833901.34 -1257880.66 -1076020.68 500000.00 T= 7672.42 K 2026-04-28 20:03:43,931 INFO - step #38 R -1845990.98 -1273857.78 -1072133.20 500000.00 T= 7473.03 K 2026-04-28 20:03:44,050 INFO - step #39 R -1837151.39 -1264759.84 -1072391.55 500000.00 T= 7423.19 K 2026-04-28 20:03:44,605 INFO - step #40 R -1906568.82 -1254127.99 -1052440.83 400000.00 T= 7373.34 K 2026-04-28 20:03:44,725 INFO - step #41 T -1957378.72 -1282637.37 -1074741.34 400000.00 T= 7323.49 K 2026-04-28 20:03:45,025 INFO - step #42 R -1965366.49 -1282896.94 -1082469.55 400000.00 T= 7024.41 K 2026-04-28 20:03:45,262 INFO - step #43 T -1978826.37 -1286701.99 -1092124.38 400000.00 T= 6825.02 K 2026-04-28 20:03:45,384 INFO - step #44 R -1972367.84 -1281504.86 -1090862.99 400000.00 T= 6775.17 K 2026-04-28 20:03:45,540 INFO - step #45 R -2001668.29 -1302819.70 -1098848.59 400000.00 T= 6675.47 K 2026-04-28 20:03:46,704 INFO - step #46 R -2004776.74 -1296336.44 -1108440.30 400000.00 T= 5229.90 K 2026-04-28 20:03:46,862 INFO - step #47 R -1987671.41 -1278759.85 -1108911.55 400000.00 T= 5130.20 K 2026-04-28 20:03:47,016 INFO - step #48 R -1986265.88 -1272831.90 -1113433.98 400000.00 T= 5030.51 K 2026-04-28 20:03:47,318 INFO - step #49 R -2028948.82 -1295202.40 -1133746.41 400000.00 T= 4731.42 K 2026-04-28 20:03:48,201 INFO - step #50 R -1977282.36 -1271817.59 -1105464.77 400000.00 T= 4382.49 K 2026-04-28 20:03:48,438 INFO - step #51 R -2041229.75 -1303254.19 -1137975.56 400000.00 T= 4183.10 K 2026-04-28 20:03:48,629 INFO - step #52 R -2042942.27 -1303409.01 -1139533.27 400000.00 T= 4033.56 K 2026-04-28 20:03:49,043 INFO - step #53 R -1851377.63 -1261882.95 -1089494.68 500000.00 T= 3584.93 K 2026-04-28 20:03:49,271 INFO - step #54 R -1868945.64 -1265760.08 -1103185.56 500000.00 T= 3385.54 K 2026-04-28 20:03:49,477 INFO - step #55 R -1832696.00 -1250130.99 -1082565.01 500000.00 T= 3236.00 K 2026-04-28 20:03:49,597 INFO - step #56 R -1850367.63 -1257419.13 -1092948.50 500000.00 T= 3186.15 K 2026-04-28 20:03:49,719 INFO - step #57 R -1828043.27 -1243326.58 -1084716.69 500000.00 T= 3136.31 K 2026-04-28 20:03:49,878 INFO - step #58 R -1876202.29 -1279760.82 -1096441.47 500000.00 T= 3036.61 K 2026-04-28 20:03:50,301 INFO - step #59 R -1879171.74 -1276127.66 -1103044.08 500000.00 T= 2587.98 K 2026-04-28 20:03:50,422 INFO - step #60 R -1875108.55 -1282544.61 -1092563.94 500000.00 T= 2538.14 K 2026-04-28 20:03:50,540 INFO - step #61 R -1886375.41 -1286864.73 -1099510.68 500000.00 T= 2488.29 K 2026-04-28 20:03:50,661 INFO - step #62 T -1901812.54 -1294450.11 -1107362.43 500000.00 T= 2438.44 K 2026-04-28 20:03:50,964 INFO - step #63 T -2040525.74 -1351867.40 -1188658.34 500000.00 T= 2139.36 K 2026-04-28 20:03:51,939 INFO - step #64 T -2247188.84 -1416269.74 -1230919.10 400000.00 T= 1890.12 K 2026-04-28 20:03:52,096 INFO - step #65 R -2247919.74 -1423789.88 -1224129.86 400000.00 T= 1790.42 K 2026-04-28 20:03:52,331 INFO - step #66 R -2266493.99 -1417097.13 -1249396.86 400000.00 T= 1591.03 K 2026-04-28 20:03:54,572 INFO - save short traj 2026-04-28 20:03:54,674 INFO - save best.pdb 2026-04-28 20:03:54,696 INFO - save plot e_step.png 2026-04-28 20:03:55,090 INFO - done 2026-04-28 20:03:56,158 INFO - start - parameters: File name /home/rpdock/web/media/jobs/629e21dd-2962-42b3-94ab-0391bc554550//ref_struc/prot-na_5450/prot-na_5450.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 20:03:56,683 INFO - step #1 T -1474662.24 -1258982.68 -1115679.56 900000.00 T= 14950.15 K 2026-04-28 20:03:56,801 INFO - step #2 R -1498309.69 -1270857.67 -1127452.02 900000.00 T= 14900.31 K 2026-04-28 20:03:56,917 INFO - step #3 R -1343849.81 -1254490.44 -1089359.37 1000000.00 T= 14850.46 K 2026-04-28 20:03:57,206 INFO - step #4 T -1381627.13 -1251934.58 -1029692.55 900000.00 T= 14651.07 K 2026-04-28 20:03:57,439 INFO - step #5 T -1493424.68 -1314132.90 -1079291.78 900000.00 T= 14451.68 K 2026-04-28 20:03:57,558 INFO - step #6 R -1499290.40 -1318685.23 -1080605.17 900000.00 T= 14401.83 K 2026-04-28 20:03:57,851 INFO - step #7 T -1530514.37 -1294633.19 -1135881.19 900000.00 T= 14102.75 K 2026-04-28 20:03:57,971 INFO - step #8 R -1504097.63 -1281661.88 -1122435.76 900000.00 T= 14052.90 K 2026-04-28 20:03:58,188 INFO - step #9 T -1559976.11 -1316856.09 -1143120.03 900000.00 T= 14003.05 K 2026-04-28 20:03:58,306 INFO - step #10 R -1528858.95 -1300639.25 -1128219.70 900000.00 T= 13953.20 K 2026-04-28 20:03:58,424 INFO - step #11 R -1546745.94 -1297726.95 -1149018.99 900000.00 T= 13903.36 K 2026-04-28 20:03:58,682 INFO - step #12 R -1584382.55 -1316223.20 -1168159.35 900000.00 T= 13654.12 K 2026-04-28 20:03:58,797 INFO - step #13 R -1547363.93 -1298650.43 -1148713.49 900000.00 T= 13604.27 K 2026-04-28 20:03:59,063 INFO - step #14 R -1561855.37 -1314384.78 -1147470.59 900000.00 T= 13554.42 K 2026-04-28 20:03:59,181 INFO - step #15 T -1576772.98 -1288396.38 -1188376.60 900000.00 T= 13504.58 K 2026-04-28 20:03:59,437 INFO - step #16 T -1645396.97 -1329900.70 -1215496.28 900000.00 T= 13255.34 K 2026-04-28 20:03:59,557 INFO - step #17 T -1992295.33 -1328456.62 -1163838.71 500000.00 T= 13205.49 K 2026-04-28 20:03:59,781 INFO - step #18 R -2012512.14 -1340698.29 -1171813.85 500000.00 T= 13006.10 K 2026-04-28 20:04:00,136 INFO - step #19 R -2018461.40 -1332043.54 -1186417.87 500000.00 T= 12906.41 K 2026-04-28 20:04:00,375 INFO - step #20 T -1957547.32 -1303841.20 -1153706.12 500000.00 T= 12707.02 K 2026-04-28 20:04:00,500 INFO - step #21 R -1942703.05 -1297622.11 -1145080.94 500000.00 T= 12657.17 K 2026-04-28 20:04:00,732 INFO - step #22 T -2013918.33 -1329897.43 -1184020.90 500000.00 T= 12457.78 K 2026-04-28 20:04:00,851 INFO - step #23 R -2005478.25 -1327737.81 -1177740.44 500000.00 T= 12407.93 K 2026-04-28 20:04:01,277 INFO - step #24 R -2042192.53 -1351822.73 -1190369.81 500000.00 T= 12308.24 K 2026-04-28 20:04:01,514 INFO - step #25 R -2037705.99 -1349246.36 -1188459.63 500000.00 T= 12108.85 K 2026-04-28 20:04:01,637 INFO - step #26 R -2002681.09 -1323212.88 -1179468.20 500000.00 T= 12059.00 K 2026-04-28 20:04:01,846 INFO - step #27 R -2024739.17 -1332153.47 -1192585.69 500000.00 T= 11909.46 K 2026-04-28 20:04:02,016 INFO - step #28 R -1998687.31 -1321753.66 -1176933.65 500000.00 T= 11809.76 K 2026-04-28 20:04:02,185 INFO - step #29 R -2024260.24 -1333139.80 -1191120.44 500000.00 T= 11710.07 K 2026-04-28 20:04:02,387 INFO - step #30 R -2045949.75 -1349790.63 -1196159.12 500000.00 T= 11560.53 K 2026-04-28 20:04:02,865 INFO - step #31 R -2079902.08 -1369413.11 -1210488.98 500000.00 T= 11510.68 K 2026-04-28 20:04:03,110 INFO - step #32 T -2116523.95 -1373311.39 -1243212.56 500000.00 T= 11311.29 K 2026-04-28 20:04:03,278 INFO - step #33 R -1998776.15 -1321008.62 -1177767.53 500000.00 T= 11211.59 K 2026-04-28 20:04:03,483 INFO - step #34 R -2054209.87 -1342250.99 -1211958.88 500000.00 T= 11062.05 K 2026-04-28 20:04:03,610 INFO - step #35 R -2034760.28 -1332246.05 -1202514.23 500000.00 T= 11012.20 K 2026-04-28 20:04:03,740 INFO - step #36 T -2023117.19 -1325500.35 -1197616.84 500000.00 T= 10962.36 K 2026-04-28 20:04:03,940 INFO - step #37 R -2107826.69 -1366714.68 -1241112.01 500000.00 T= 10812.81 K 2026-04-28 20:04:04,203 INFO - step #38 R -2109536.06 -1365042.17 -1244493.89 500000.00 T= 10563.58 K 2026-04-28 20:04:04,369 INFO - step #39 R -2123935.88 -1373531.08 -1250404.80 500000.00 T= 10463.88 K 2026-04-28 20:04:05,103 INFO - step #40 R -2082085.45 -1356218.10 -1225867.35 500000.00 T= 10164.80 K 2026-04-28 20:04:05,489 INFO - step #41 T -2107462.55 -1377371.03 -1230091.53 500000.00 T= 9766.02 K 2026-04-28 20:04:05,680 INFO - step #42 R -2113318.31 -1380526.78 -1232791.53 500000.00 T= 9616.47 K 2026-04-28 20:04:05,836 INFO - step #43 R -2110940.64 -1377532.55 -1233408.09 500000.00 T= 9516.78 K 2026-04-28 20:04:06,026 INFO - step #44 T -2103838.88 -1377931.23 -1225907.64 500000.00 T= 9367.24 K 2026-04-28 20:04:06,220 INFO - step #45 R -2083382.86 -1375494.08 -1207888.78 500000.00 T= 9217.69 K 2026-04-28 20:04:06,412 INFO - step #46 R -2042206.94 -1360182.20 -1182024.74 500000.00 T= 9068.15 K 2026-04-28 20:04:06,676 INFO - step #47 R -2036689.61 -1345892.47 -1190797.14 500000.00 T= 8818.92 K 2026-04-28 20:04:06,798 INFO - step #48 R -2055631.45 -1351469.37 -1204162.08 500000.00 T= 8769.07 K 2026-04-28 20:04:06,956 INFO - step #49 R -2034622.07 -1341219.73 -1193402.34 500000.00 T= 8669.37 K 2026-04-28 20:04:07,077 INFO - step #50 R -2064899.64 -1355313.78 -1209585.85 500000.00 T= 8619.53 K 2026-04-28 20:04:07,858 INFO - step #51 T -2036803.21 -1342604.17 -1194199.04 500000.00 T= 8420.14 K 2026-04-28 20:04:08,088 INFO - step #52 R -2041134.07 -1343524.04 -1197610.03 500000.00 T= 8220.75 K 2026-04-28 20:04:08,209 INFO - step #53 T -2133523.31 -1420182.77 -1213340.54 500000.00 T= 8170.90 K 2026-04-28 20:04:08,488 INFO - step #54 T -2219840.25 -1438075.85 -1181764.40 400000.00 T= 7921.66 K 2026-04-28 20:04:08,610 INFO - step #55 R -2320712.86 -1469455.46 -1251257.41 400000.00 T= 7871.81 K 2026-04-28 20:04:08,770 INFO - step #56 R -2326955.01 -1474459.62 -1252495.39 400000.00 T= 7772.12 K 2026-04-28 20:04:08,893 INFO - step #57 R -2266552.95 -1447877.07 -1218675.88 400000.00 T= 7722.27 K 2026-04-28 20:04:09,091 INFO - step #58 R -2264188.54 -1442989.63 -1221198.91 400000.00 T= 7622.58 K 2026-04-28 20:04:09,344 INFO - step #59 R -2220177.39 -1432048.55 -1188128.84 400000.00 T= 7423.19 K 2026-04-28 20:04:09,465 INFO - step #60 T -2290113.16 -1494209.57 -1195903.59 400000.00 T= 7373.34 K 2026-04-28 20:04:09,660 INFO - step #61 R -2291834.76 -1471949.45 -1219885.31 400000.00 T= 7223.80 K 2026-04-28 20:04:09,779 INFO - step #62 R -2251633.65 -1464544.09 -1187089.56 400000.00 T= 7173.95 K 2026-04-28 20:04:10,007 INFO - step #63 R -2244742.83 -1459788.44 -1184954.39 400000.00 T= 6974.56 K 2026-04-28 20:04:10,819 INFO - step #64 R -2249520.88 -1459788.44 -1189732.44 400000.00 T= 6924.71 K 2026-04-28 20:04:10,936 INFO - step #65 R -2269957.08 -1491873.54 -1178083.53 400000.00 T= 6874.86 K 2026-04-28 20:04:11,056 INFO - step #66 R -2256603.00 -1484719.12 -1171883.88 400000.00 T= 6825.02 K 2026-04-28 20:04:11,173 INFO - step #67 R -2281987.62 -1484072.03 -1197915.59 400000.00 T= 6775.17 K 2026-04-28 20:04:11,365 INFO - step #68 R -2281034.00 -1483118.41 -1197915.59 400000.00 T= 6625.63 K 2026-04-28 20:04:11,558 INFO - step #69 R -2293160.77 -1491608.02 -1201552.75 400000.00 T= 6476.08 K 2026-04-28 20:04:11,754 INFO - step #70 R -2273719.08 -1484009.23 -1189709.85 400000.00 T= 6326.54 K 2026-04-28 20:04:11,875 INFO - step #71 T -2259015.75 -1438157.57 -1220858.18 400000.00 T= 6276.69 K 2026-04-28 20:04:12,032 INFO - step #72 T -2243597.69 -1436594.38 -1207003.31 400000.00 T= 6177.00 K 2026-04-28 20:04:12,374 INFO - step #73 R -2291299.12 -1449628.38 -1241670.73 400000.00 T= 5828.07 K 2026-04-28 20:04:12,496 INFO - step #74 R -2272455.36 -1448282.01 -1224173.35 400000.00 T= 5778.22 K 2026-04-28 20:04:12,615 INFO - step #75 R -2287310.21 -1453375.36 -1233934.86 400000.00 T= 5728.37 K 2026-04-28 20:04:12,774 INFO - step #76 R -2284548.79 -1458474.36 -1226074.42 400000.00 T= 5628.68 K 2026-04-28 20:04:13,010 INFO - step #77 R -2283760.89 -1442290.42 -1241470.47 400000.00 T= 5429.29 K 2026-04-28 20:04:13,350 INFO - step #78 R -2264732.04 -1435721.71 -1229010.33 400000.00 T= 5080.36 K 2026-04-28 20:04:13,506 INFO - step #79 R -2263007.57 -1432409.05 -1230598.52 400000.00 T= 4980.66 K 2026-04-28 20:04:13,661 INFO - step #80 R -2267144.13 -1431544.95 -1235599.17 400000.00 T= 4880.97 K 2026-04-28 20:04:14,696 INFO - step #81 R -2267037.76 -1433056.50 -1233981.26 400000.00 T= 4781.27 K 2026-04-28 20:04:14,853 INFO - step #82 T -2292562.81 -1423980.38 -1268582.43 400000.00 T= 4681.58 K 2026-04-28 20:04:15,345 INFO - step #83 R -2317610.16 -1439928.72 -1277681.44 400000.00 T= 4133.25 K 2026-04-28 20:04:16,020 INFO - step #84 R -2294026.18 -1429827.91 -1264198.27 400000.00 T= 3335.69 K 2026-04-28 20:04:16,448 INFO - step #85 R -2277974.63 -1411132.44 -1266842.19 400000.00 T= 2887.07 K 2026-04-28 20:04:16,761 INFO - step #86 T -2401768.99 -1474404.85 -1327364.14 400000.00 T= 2587.98 K 2026-04-28 20:04:16,919 INFO - step #87 R -2384430.83 -1475332.42 -1309098.41 400000.00 T= 2488.29 K 2026-04-28 20:04:17,089 INFO - step #88 R -2390741.37 -1474454.59 -1316286.78 400000.00 T= 2388.59 K 2026-04-28 20:04:17,287 INFO - step #89 R -2418437.30 -1482421.99 -1336015.32 400000.00 T= 2239.05 K 2026-04-28 20:04:17,591 INFO - step #90 R -2406766.84 -1479032.81 -1327734.03 400000.00 T= 1939.97 K 2026-04-28 20:04:17,935 INFO - step #91 R -2411192.11 -1479969.53 -1331222.58 400000.00 T= 1591.03 K 2026-04-28 20:04:18,129 INFO - step #92 R -2413656.71 -1481572.75 -1332083.95 400000.00 T= 1441.49 K 2026-04-28 20:04:18,619 INFO - step #93 R -2415278.56 -1483612.34 -1331666.22 400000.00 T= 893.17 K 2026-04-28 20:04:20,788 INFO - save short traj 2026-04-28 20:04:20,893 INFO - save best.pdb 2026-04-28 20:04:20,916 INFO - save plot e_step.png 2026-04-28 20:04:21,314 INFO - done