2026-04-26 20:45:12,265 INFO - start - parameters: File name /home/rpdock/web/media/jobs/e928101a-6fc1-4ee9-b29a-f0fc85335d1c//ref_struc/na-prot_5029/na-prot_5029.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-26 20:45:13,276 INFO - step #1 T -920215.26 -1101381.69 -1018833.57 1200000.00 T= 14985.30 K 2026-04-26 20:45:13,493 INFO - step #2 R -894777.68 -1092707.11 -1002070.57 1200000.00 T= 14970.59 K 2026-04-26 20:45:14,141 INFO - step #3 R -834610.38 -990129.82 -944480.55 1100000.00 T= 14911.77 K 2026-04-26 20:45:14,490 INFO - step #4 R -789646.19 -1085387.06 -1004259.13 1300000.00 T= 14882.36 K 2026-04-26 20:45:14,697 INFO - step #5 R -934761.26 -1112626.94 -1022134.32 1200000.00 T= 14867.66 K 2026-04-26 20:45:14,962 INFO - step #6 T -918605.15 -1036797.61 -981807.54 1100000.00 T= 14852.95 K 2026-04-26 20:45:15,806 INFO - step #7 R -729054.89 -1113585.16 -1015469.73 1400000.00 T= 14764.72 K 2026-04-26 20:45:16,017 INFO - step #8 T -719752.22 -1000024.87 -919727.35 1200000.00 T= 14750.02 K 2026-04-26 20:45:16,336 INFO - step #9 T -631182.41 -946574.14 -884608.26 1200000.00 T= 14720.61 K 2026-04-26 20:45:16,534 INFO - step #10 T -919795.51 -821551.10 -798244.41 700000.00 T= 14705.90 K 2026-04-26 20:45:16,751 INFO - step #11 T -939999.76 -826924.67 -813075.09 700000.00 T= 14691.20 K 2026-04-26 20:45:17,163 INFO - step #12 R -872969.32 -1076223.85 -996745.47 1200000.00 T= 14661.79 K 2026-04-26 20:45:17,861 INFO - step #13 T -1034332.81 -1211061.63 -1123271.18 1300000.00 T= 14588.26 K 2026-04-26 20:45:18,314 INFO - step #14 T -1372798.23 -1137107.88 -1035690.34 800000.00 T= 14544.15 K 2026-04-26 20:45:19,035 INFO - step #15 T -1383878.70 -1138905.27 -1044973.43 800000.00 T= 14470.62 K 2026-04-26 20:45:19,511 INFO - step #16 T -1748628.18 -1168530.60 -1080097.58 500000.00 T= 14426.51 K 2026-04-26 20:45:24,212 INFO - step #17 R -1748628.18 -1168530.60 -1080097.58 500000.00 T= 13911.83 K 2026-04-26 20:45:34,145 INFO - step #18 T -1764680.54 -1174892.81 -1089787.72 500000.00 T= 12823.66 K 2026-04-26 20:45:49,425 INFO - step #19 T -1351288.41 -1116155.56 -1035132.85 800000.00 T= 11147.29 K 2026-04-26 20:45:49,614 INFO - step #20 T -1357202.92 -1064839.36 -992363.56 700000.00 T= 11132.59 K 2026-04-26 20:45:51,057 INFO - step #21 R -1443480.18 -1059108.07 -984372.11 600000.00 T= 10970.83 K 2026-04-26 20:45:56,467 INFO - step #22 T -1273042.39 -910444.83 -862597.56 500000.00 T= 10397.34 K 2026-04-26 20:46:00,444 INFO - step #23 T -1203528.34 -1031680.95 -971847.39 800000.00 T= 9941.48 K 2026-04-26 20:46:00,639 INFO - step #24 R -1418368.24 -1160137.40 -1058230.84 800000.00 T= 9926.78 K 2026-04-26 20:46:01,868 INFO - step #25 R -1391899.21 -1201080.05 -1090819.16 900000.00 T= 9794.43 K 2026-04-26 20:46:04,692 INFO - step #26 R -1381076.52 -1189490.99 -1091585.52 900000.00 T= 9529.74 K 2026-04-26 20:46:09,031 INFO - step #27 T -1396596.54 -1033801.72 -962794.83 600000.00 T= 9044.48 K 2026-04-26 20:46:12,408 INFO - step #28 T -1358132.16 -1177190.15 -1080942.01 900000.00 T= 8662.15 K 2026-04-26 20:46:13,257 INFO - step #29 T -1363002.17 -1113857.49 -1049144.68 800000.00 T= 8573.92 K 2026-04-26 20:46:15,323 INFO - step #30 R -1568124.86 -1155196.48 -1112928.38 700000.00 T= 8397.46 K 2026-04-26 20:46:20,158 INFO - step #31 R -1578203.62 -1161189.59 -1117014.03 700000.00 T= 7882.78 K 2026-04-26 20:46:21,889 INFO - step #32 R -1568124.86 -1155196.48 -1112928.38 700000.00 T= 7691.62 K 2026-04-26 20:46:22,216 INFO - step #33 R -1561917.72 -1152856.40 -1109061.32 700000.00 T= 7662.21 K 2026-04-26 20:46:36,710 INFO - step #34 R -1563442.77 -1153739.24 -1109703.53 700000.00 T= 6074.07 K 2026-04-26 20:46:42,480 INFO - step #35 R -1546689.06 -1144215.94 -1102473.11 700000.00 T= 5427.05 K 2026-04-26 20:46:43,078 INFO - step #36 R -1667105.61 -1217544.98 -1149560.63 700000.00 T= 5368.23 K 2026-04-26 20:46:58,087 INFO - step #37 R -1634439.11 -1199877.64 -1134561.48 700000.00 T= 3838.91 K 2026-04-26 20:47:04,608 INFO - step #38 R -1634985.15 -1199877.64 -1135107.51 700000.00 T= 3133.07 K 2026-04-26 20:47:09,555 INFO - step #39 R -1637974.96 -1202484.22 -1135490.74 700000.00 T= 2647.80 K 2026-04-26 20:47:23,199 INFO - step #40 R -1645628.64 -1207727.77 -1137900.87 700000.00 T= 1147.89 K 2026-04-26 20:47:24,160 INFO - step #41 R -1672254.62 -1224592.50 -1147662.12 700000.00 T= 1044.96 K 2026-04-26 20:47:31,827 INFO - save short traj 2026-04-26 20:47:31,909 INFO - save best.pdb 2026-04-26 20:47:32,017 INFO - save plot e_step.png 2026-04-26 20:47:32,552 INFO - done 2026-04-26 20:47:33,141 INFO - start - parameters: File name /home/rpdock/web/media/jobs/e928101a-6fc1-4ee9-b29a-f0fc85335d1c//ref_struc/na-prot_5029/na-prot_5029.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-26 20:47:33,952 INFO - step #1 T -903665.82 -1133154.52 -1070511.30 1300000.00 T= 14985.30 K 2026-04-26 20:47:34,526 INFO - step #2 R -830686.46 -931908.46 -898778.00 1000000.00 T= 14926.48 K 2026-04-26 20:47:34,849 INFO - step #3 T -703158.41 -800882.77 -802275.64 900000.00 T= 14897.07 K 2026-04-26 20:47:35,043 INFO - step #4 T -796682.96 -857741.36 -838941.61 900000.00 T= 14882.36 K 2026-04-26 20:47:35,232 INFO - step #5 T -580212.76 -788813.07 -791399.69 1000000.00 T= 14867.66 K 2026-04-26 20:47:35,487 INFO - step #6 T -487389.70 -955850.73 -931538.97 1400000.00 T= 14852.95 K 2026-04-26 20:47:35,682 INFO - step #7 R -510115.08 -959614.81 -950500.27 1400000.00 T= 14838.25 K 2026-04-26 20:47:36,384 INFO - step #8 T -178576.21 -792427.03 -786149.18 1400000.00 T= 14764.72 K 2026-04-26 20:47:36,581 INFO - step #9 R -790279.39 -800060.65 -790218.74 800000.00 T= 14750.02 K 2026-04-26 20:47:36,777 INFO - step #10 T -760373.73 -945443.32 -914930.41 1100000.00 T= 14735.31 K 2026-04-26 20:47:38,329 INFO - step #11 R -705446.25 -397895.17 -407551.08 100000.00 T= 14573.56 K 2026-04-26 20:47:38,514 INFO - step #12 R -318481.23 -170294.51 -148186.72 0.00 T= 14558.85 K 2026-04-26 20:47:38,699 INFO - step #13 R -654212.51 -332061.11 -322151.40 0.00 T= 14544.15 K 2026-04-26 20:47:39,126 INFO - step #14 T -818185.86 -406102.09 -412083.77 0.00 T= 14500.03 K 2026-04-26 20:47:39,555 INFO - step #15 T -872726.19 -439472.27 -433253.92 0.00 T= 14455.92 K 2026-04-26 20:47:39,865 INFO - step #16 T -852149.00 -522621.37 -529527.63 200000.00 T= 14426.51 K 2026-04-26 20:47:40,195 INFO - step #17 T -1051511.80 -624830.60 -626681.21 200000.00 T= 14411.80 K 2026-04-26 20:47:40,760 INFO - step #18 T -1015521.36 -621048.09 -594473.27 200000.00 T= 14352.98 K 2026-04-26 20:47:41,685 INFO - step #19 T -905893.10 -509002.66 -496890.44 100000.00 T= 14250.05 K 2026-04-26 20:47:41,879 INFO - step #20 T -855553.21 -481074.78 -474478.43 100000.00 T= 14235.34 K 2026-04-26 20:47:42,076 INFO - step #21 T -1080922.35 -645976.70 -634945.65 200000.00 T= 14220.64 K 2026-04-26 20:47:43,329 INFO - step #22 T -1118223.46 -673601.60 -644621.86 200000.00 T= 14103.00 K 2026-04-26 20:47:43,784 INFO - step #23 R -1129628.59 -680331.54 -649297.05 200000.00 T= 14058.88 K 2026-04-26 20:47:44,478 INFO - step #24 T -1122650.75 -679028.62 -643622.12 200000.00 T= 13985.36 K 2026-04-26 20:47:44,679 INFO - step #25 R -1109242.44 -673718.50 -635523.94 200000.00 T= 13970.65 K 2026-04-26 20:47:44,872 INFO - step #26 T -967178.85 -542414.19 -524764.66 100000.00 T= 13955.95 K 2026-04-26 20:47:45,064 INFO - step #27 R -1085227.87 -967404.44 -917823.43 800000.00 T= 13941.24 K 2026-04-26 20:47:45,584 INFO - step #28 T -1054677.33 -960220.29 -894457.04 800000.00 T= 13911.83 K 2026-04-26 20:47:45,914 INFO - step #29 T -1167675.72 -1003532.04 -964143.68 800000.00 T= 13882.42 K 2026-04-26 20:47:46,375 INFO - step #30 R -1256482.39 -1058472.55 -998009.83 800000.00 T= 13838.31 K 2026-04-26 20:47:46,580 INFO - step #31 R -1244413.34 -1048773.18 -995640.16 800000.00 T= 13823.60 K 2026-04-26 20:47:46,776 INFO - step #32 R -1089787.16 -1131400.69 -1058386.47 1100000.00 T= 13808.90 K 2026-04-26 20:47:47,262 INFO - step #33 R -1130413.99 -1202700.07 -1127713.92 1200000.00 T= 13764.78 K 2026-04-26 20:47:48,493 INFO - step #34 R -1257630.05 -1212742.72 -1144887.33 1100000.00 T= 13632.44 K 2026-04-26 20:47:49,511 INFO - step #35 R -1234328.20 -1203075.82 -1131252.38 1100000.00 T= 13558.91 K 2026-04-26 20:47:51,030 INFO - step #36 T -1522384.41 -1208747.83 -1113636.58 800000.00 T= 13397.16 K 2026-04-26 20:47:51,614 INFO - step #37 R -1855824.29 -1285846.28 -1169978.01 600000.00 T= 13338.34 K 2026-04-26 20:47:55,182 INFO - step #38 R -1847665.33 -1281399.09 -1166266.24 600000.00 T= 12941.30 K 2026-04-26 20:48:11,511 INFO - step #39 R -1685573.28 -1239261.58 -1146311.69 700000.00 T= 11220.82 K 2026-04-26 20:48:12,752 INFO - step #40 T -1711138.25 -1205628.64 -1105509.61 600000.00 T= 11088.47 K 2026-04-26 20:48:12,953 INFO - step #41 R -1709380.06 -1199463.17 -1109916.90 600000.00 T= 11073.77 K 2026-04-26 20:48:14,574 INFO - step #42 R -1801830.15 -1250794.06 -1151036.09 600000.00 T= 10897.31 K 2026-04-26 20:48:15,793 INFO - step #43 T -1811626.90 -1276709.18 -1134917.72 600000.00 T= 10764.96 K 2026-04-26 20:48:18,440 INFO - step #44 R -1691673.70 -1258516.92 -1133156.79 700000.00 T= 10470.86 K 2026-04-26 20:48:20,379 INFO - step #45 T -1814686.86 -1260379.03 -1154307.83 600000.00 T= 10323.81 K 2026-04-26 20:48:20,880 INFO - step #46 T -1791804.47 -1258575.25 -1133229.22 600000.00 T= 10279.70 K 2026-04-26 20:48:22,820 INFO - step #47 R -1791649.27 -1258420.05 -1133229.22 600000.00 T= 10073.83 K 2026-04-26 20:48:25,948 INFO - step #48 T -1854639.51 -1289071.85 -1165567.66 600000.00 T= 9735.61 K 2026-04-26 20:48:30,851 INFO - step #49 R -1854594.43 -1289071.85 -1165522.58 600000.00 T= 9206.23 K 2026-04-26 20:48:32,404 INFO - step #50 T -1823340.96 -1275073.45 -1148267.51 600000.00 T= 9044.48 K 2026-04-26 20:48:33,844 INFO - step #51 T -1714702.10 -1217496.17 -1097205.93 600000.00 T= 8941.54 K 2026-04-26 20:48:38,338 INFO - step #52 R -1713538.63 -1219051.47 -1094487.17 600000.00 T= 8470.98 K 2026-04-26 20:48:39,700 INFO - step #53 R -1725550.87 -1218357.27 -1107193.60 600000.00 T= 8323.93 K 2026-04-26 20:48:50,195 INFO - step #54 R -1701763.72 -1200522.66 -1101241.07 600000.00 T= 7147.53 K 2026-04-26 20:48:56,353 INFO - step #55 T -1734730.43 -1220775.47 -1113954.96 600000.00 T= 6456.40 K 2026-04-26 20:48:57,463 INFO - step #56 T -1822427.37 -1263467.79 -1158959.58 600000.00 T= 6338.76 K 2026-04-26 20:48:58,283 INFO - step #57 R -1822148.65 -1269469.97 -1152678.68 600000.00 T= 6309.35 K 2026-04-26 20:49:02,836 INFO - step #58 R -1803330.37 -1262420.36 -1140910.01 600000.00 T= 5853.49 K 2026-04-26 20:49:09,118 INFO - step #59 T -1716172.43 -1209229.84 -1106942.58 600000.00 T= 5177.06 K 2026-04-26 20:49:12,040 INFO - step #60 R -1712446.31 -1255955.18 -1156491.12 700000.00 T= 4853.55 K 2026-04-26 20:49:14,608 INFO - step #61 T -1683423.33 -1139005.76 -1044417.57 500000.00 T= 4574.16 K 2026-04-26 20:49:18,803 INFO - step #62 T -1785199.21 -1236822.78 -1148376.42 600000.00 T= 4103.60 K 2026-04-26 20:49:19,283 INFO - step #63 R -1770696.76 -1241366.71 -1129330.05 600000.00 T= 4059.48 K 2026-04-26 20:49:22,670 INFO - step #64 T -1750224.43 -1270048.96 -1180175.47 700000.00 T= 3780.09 K 2026-04-26 20:49:25,337 INFO - step #65 T -1740007.37 -1228287.16 -1111720.21 600000.00 T= 3500.69 K 2026-04-26 20:49:28,185 INFO - step #66 R -1735561.85 -1223939.53 -1111622.32 600000.00 T= 3191.89 K 2026-04-26 20:49:40,006 INFO - step #67 R -1740735.14 -1219914.14 -1120821.00 600000.00 T= 1868.44 K 2026-04-26 20:49:53,146 INFO - step #68 T -1790879.77 -1185145.22 -1105734.55 500000.00 T= 383.23 K 2026-04-26 20:49:55,413 INFO - save short traj 2026-04-26 20:49:55,502 INFO - save best.pdb 2026-04-26 20:49:55,527 INFO - save plot e_step.png 2026-04-26 20:49:55,938 INFO - done