2026-10-23 13:44:59,553 INFO - start - parameters: File name /home/rpdock/web/media/jobs/943c700a-eab8-4c6b-93e3-627f5187aa21//ref_struc/prot-na_11802/prot-na_11802.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 13:45:00,007 INFO - step #1 T -2135864.64 -1351463.30 -1184401.34 400000.00 T= 15000.00 K 2026-10-23 13:45:00,121 INFO - step #2 R -2229740.09 -1333345.22 -1196394.87 300000.00 T= 14950.15 K 2026-10-23 13:45:00,236 INFO - step #3 R -2234945.73 -1335031.84 -1199913.89 300000.00 T= 14900.31 K 2026-10-23 13:45:00,512 INFO - step #4 T -1926457.95 -1349730.36 -1176727.59 600000.00 T= 14700.92 K 2026-10-23 13:45:00,728 INFO - step #5 T -1806863.40 -1343551.55 -1163311.86 700000.00 T= 14501.53 K 2026-10-23 13:45:00,875 INFO - step #6 R -1808193.84 -1343392.87 -1164800.97 700000.00 T= 14401.83 K 2026-10-23 13:45:01,125 INFO - step #7 T -1743080.12 -1229803.26 -1113276.86 600000.00 T= 14152.59 K 2026-10-23 13:45:01,244 INFO - step #8 T -2016099.11 -1275468.38 -1140630.73 400000.00 T= 14102.75 K 2026-10-23 13:45:01,462 INFO - step #9 R -2097830.32 -1321467.45 -1176362.88 400000.00 T= 14052.90 K 2026-10-23 13:45:01,620 INFO - step #10 T -2102779.24 -1282068.16 -1120711.08 300000.00 T= 13953.20 K 2026-10-23 13:45:01,742 INFO - step #11 R -2107355.03 -1273284.33 -1134070.70 300000.00 T= 13903.36 K 2026-10-23 13:45:01,862 INFO - step #12 R -2305934.30 -1334041.26 -1171893.04 200000.00 T= 13853.51 K 2026-10-23 13:45:01,978 INFO - step #13 R -2308714.75 -1336821.72 -1171893.04 200000.00 T= 13803.66 K 2026-10-23 13:45:02,238 INFO - step #14 R -2347527.95 -1345639.37 -1201888.57 200000.00 T= 13753.81 K 2026-10-23 13:45:02,387 INFO - step #15 T -2347332.25 -1289843.59 -1157488.66 100000.00 T= 13654.12 K 2026-10-23 13:45:02,537 INFO - step #16 R -2335532.00 -1272964.13 -1162567.86 100000.00 T= 13554.42 K 2026-10-23 13:45:02,690 INFO - step #17 R -2355273.58 -1282320.21 -1172953.37 100000.00 T= 13454.73 K 2026-10-23 13:45:02,839 INFO - step #18 R -2385084.01 -1304551.22 -1180532.79 100000.00 T= 13355.03 K 2026-10-23 13:45:03,363 INFO - step #19 R -2390247.62 -1314837.75 -1175409.87 100000.00 T= 13006.10 K 2026-10-23 13:45:03,520 INFO - step #20 T -1829319.40 -1225493.36 -1103826.05 500000.00 T= 12906.41 K 2026-10-23 13:45:03,640 INFO - step #21 T -2226915.66 -1358310.22 -1268605.44 400000.00 T= 12856.56 K 2026-10-23 13:45:03,899 INFO - step #22 T -2240425.99 -1302084.41 -1138341.58 200000.00 T= 12607.32 K 2026-10-23 13:45:04,013 INFO - step #23 T -2222238.02 -1283081.47 -1139156.55 200000.00 T= 12557.47 K 2026-10-23 13:45:04,415 INFO - step #24 T -2116182.72 -1219389.02 -1096793.71 200000.00 T= 12457.78 K 2026-10-23 13:45:04,562 INFO - step #25 R -2075234.16 -1201972.48 -1073261.67 200000.00 T= 12358.08 K 2026-10-23 13:45:04,679 INFO - step #26 T -2237778.84 -1235311.91 -1102466.93 100000.00 T= 12308.24 K 2026-10-23 13:45:04,794 INFO - step #27 R -2226979.02 -1227478.85 -1099500.18 100000.00 T= 12258.39 K 2026-10-23 13:45:04,907 INFO - step #28 R -2050493.66 -1192152.34 -1058341.32 200000.00 T= 12208.54 K 2026-10-23 13:45:05,055 INFO - step #29 R -2238167.38 -1235700.45 -1102466.93 100000.00 T= 12108.85 K 2026-10-23 13:45:05,169 INFO - step #30 R -2225781.55 -1223885.01 -1101896.54 100000.00 T= 12059.00 K 2026-10-23 13:45:05,674 INFO - step #31 T -2287349.44 -1306834.28 -1180515.16 200000.00 T= 11909.46 K 2026-10-23 13:45:05,790 INFO - step #32 R -2275986.72 -1301328.03 -1174658.69 200000.00 T= 11859.61 K 2026-10-23 13:45:05,905 INFO - step #33 T -2234392.91 -1301336.81 -1133056.10 200000.00 T= 11809.76 K 2026-10-23 13:45:06,019 INFO - step #34 R -2236042.69 -1303591.67 -1132451.02 200000.00 T= 11759.92 K 2026-10-23 13:45:06,132 INFO - step #35 T -2183502.73 -1256187.67 -1127315.05 200000.00 T= 11710.07 K 2026-10-23 13:45:06,248 INFO - step #36 R -2159250.96 -1236914.19 -1122336.77 200000.00 T= 11660.22 K 2026-10-23 13:45:06,363 INFO - step #37 R -2180713.75 -1251930.53 -1128783.23 200000.00 T= 11610.37 K 2026-10-23 13:45:06,547 INFO - step #38 R -2147330.24 -1244951.00 -1102379.24 200000.00 T= 11460.83 K 2026-10-23 13:45:06,763 INFO - step #39 T -1916383.28 -1115955.08 -1000428.20 200000.00 T= 11261.44 K 2026-10-23 13:45:07,292 INFO - step #40 T -1981388.12 -1114786.44 -966601.69 100000.00 T= 11211.59 K 2026-10-23 13:45:07,441 INFO - step #41 R -2009165.78 -1126096.93 -983068.85 100000.00 T= 11111.90 K 2026-10-23 13:45:07,554 INFO - step #42 R -2002193.45 -1127172.00 -975021.45 100000.00 T= 11062.05 K 2026-10-23 13:45:07,701 INFO - step #43 R -1987630.46 -1119759.18 -967871.27 100000.00 T= 10962.36 K 2026-10-23 13:45:07,815 INFO - step #44 R -1788950.94 -1064767.60 -924183.34 200000.00 T= 10912.51 K 2026-10-23 13:45:07,928 INFO - step #45 R -1995464.40 -1123175.17 -972289.23 100000.00 T= 10862.66 K 2026-10-23 13:45:08,042 INFO - step #46 T -2008759.76 -1130634.39 -978125.38 100000.00 T= 10812.81 K 2026-10-23 13:45:08,157 INFO - step #47 T -1942477.17 -1093119.32 -949357.84 100000.00 T= 10762.97 K 2026-10-23 13:45:08,270 INFO - step #48 R -1932473.91 -1085147.47 -947326.45 100000.00 T= 10713.12 K 2026-10-23 13:45:08,384 INFO - step #49 R -1938878.81 -1085863.14 -953015.67 100000.00 T= 10663.27 K 2026-10-23 13:45:08,501 INFO - step #50 R -1964416.01 -1098192.85 -966223.16 100000.00 T= 10613.42 K 2026-10-23 13:45:09,182 INFO - step #51 R -1964264.52 -1096460.37 -967804.15 100000.00 T= 10513.73 K 2026-10-23 13:45:09,299 INFO - step #52 R -1982717.12 -1107258.44 -975458.69 100000.00 T= 10463.88 K 2026-10-23 13:45:09,417 INFO - step #53 R -1982115.63 -1104979.55 -977136.07 100000.00 T= 10414.03 K 2026-10-23 13:45:09,565 INFO - step #54 T -1998275.57 -1074963.70 -923311.87 0.00 T= 10314.34 K 2026-10-23 13:45:09,745 INFO - step #55 T -2071871.81 -1106398.39 -965473.42 0.00 T= 10164.80 K 2026-10-23 13:45:09,859 INFO - step #56 R -2063092.18 -1098326.18 -964765.99 0.00 T= 10114.95 K 2026-10-23 13:45:10,047 INFO - step #57 R -1923729.83 -1076897.58 -946832.25 100000.00 T= 9965.41 K 2026-10-23 13:45:10,162 INFO - step #58 R -1921717.99 -1064872.36 -956845.63 100000.00 T= 9915.56 K 2026-10-23 13:45:10,280 INFO - step #59 R -1923080.89 -1074445.23 -948635.66 100000.00 T= 9865.71 K 2026-10-23 13:45:10,432 INFO - step #60 R -1920652.60 -1067093.70 -953558.90 100000.00 T= 9766.02 K 2026-10-23 13:45:10,548 INFO - step #61 R -1922124.49 -1070997.00 -951127.49 100000.00 T= 9716.17 K 2026-10-23 13:45:10,663 INFO - step #62 T -2007193.22 -1113202.26 -993990.97 100000.00 T= 9666.32 K 2026-10-23 13:45:10,779 INFO - step #63 T -2032206.39 -1130631.59 -1001574.79 100000.00 T= 9616.47 K 2026-10-23 13:45:11,557 INFO - step #64 R -2045710.96 -1135184.81 -1010526.15 100000.00 T= 9566.63 K 2026-10-23 13:45:11,709 INFO - step #65 R -2021201.55 -1126542.54 -994659.01 100000.00 T= 9466.93 K 2026-10-23 13:45:11,829 INFO - step #66 R -2035618.35 -1143122.98 -992495.37 100000.00 T= 9417.08 K 2026-10-23 13:45:12,009 INFO - step #67 T -2010059.50 -1120313.36 -989746.13 100000.00 T= 9267.54 K 2026-10-23 13:45:12,123 INFO - step #68 R -2019579.18 -1126793.94 -992785.24 100000.00 T= 9217.69 K 2026-10-23 13:45:12,238 INFO - step #69 R -2110100.98 -1166102.55 -1043998.43 100000.00 T= 9167.85 K 2026-10-23 13:45:12,388 INFO - step #70 T -2164544.75 -1192644.64 -1071900.11 100000.00 T= 9068.15 K 2026-10-23 13:45:12,504 INFO - step #71 R -2161510.48 -1192220.52 -1069289.96 100000.00 T= 9018.31 K 2026-10-23 13:45:12,621 INFO - step #72 T -2186892.26 -1173549.85 -1113342.41 100000.00 T= 8968.46 K 2026-10-23 13:45:13,043 INFO - step #73 R -2187574.33 -1173549.85 -1114024.47 100000.00 T= 8469.98 K 2026-10-23 13:45:13,226 INFO - step #74 T -2117850.40 -1171394.41 -1046455.99 100000.00 T= 8320.44 K 2026-10-23 13:45:13,341 INFO - step #75 R -2132575.45 -1173004.17 -1059571.28 100000.00 T= 8270.59 K 2026-10-23 13:45:13,460 INFO - step #76 T -2045762.48 -1194692.19 -1151070.29 300000.00 T= 8220.75 K 2026-10-23 13:45:13,577 INFO - step #77 R -2046586.33 -1205771.15 -1140815.19 300000.00 T= 8170.90 K 2026-10-23 13:45:13,692 INFO - step #78 T -1948622.57 -1203359.51 -1145263.06 400000.00 T= 8121.05 K 2026-10-23 13:45:13,877 INFO - step #79 R -2105904.69 -1292642.53 -1213262.16 400000.00 T= 7971.51 K 2026-10-23 13:45:13,993 INFO - step #80 T -2297582.86 -1264277.46 -1233305.40 200000.00 T= 7921.66 K 2026-10-23 13:45:14,951 INFO - step #81 T -2308469.52 -1303476.79 -1204992.72 200000.00 T= 7871.81 K 2026-10-23 13:45:15,071 INFO - step #82 R -2340433.57 -1316832.72 -1223600.85 200000.00 T= 7821.97 K 2026-10-23 13:45:15,245 INFO - step #83 R -2326490.59 -1311447.78 -1215042.81 200000.00 T= 7722.27 K 2026-10-23 13:45:15,411 INFO - step #84 T -2235634.15 -1314805.44 -1220828.70 300000.00 T= 7622.58 K 2026-10-23 13:45:15,544 INFO - step #85 T -2211924.68 -1311184.90 -1200739.79 300000.00 T= 7572.73 K 2026-10-23 13:45:15,694 INFO - step #86 T -2234298.51 -1255464.61 -1178833.90 200000.00 T= 7522.88 K 2026-10-23 13:45:15,841 INFO - step #87 R -2232351.12 -1252009.12 -1180342.00 200000.00 T= 7473.03 K 2026-10-23 13:45:15,981 INFO - step #88 R -2230677.44 -1251897.98 -1178779.46 200000.00 T= 7423.19 K 2026-10-23 13:45:16,238 INFO - step #89 R -2210015.42 -1242655.33 -1167360.09 200000.00 T= 7173.95 K 2026-10-23 13:45:16,403 INFO - step #90 R -2222368.00 -1247400.54 -1174967.46 200000.00 T= 7074.25 K 2026-10-23 13:45:16,565 INFO - step #91 R -2218191.51 -1249392.55 -1168798.96 200000.00 T= 6974.56 K 2026-10-23 13:45:16,731 INFO - step #92 R -2230755.54 -1272461.44 -1158294.10 200000.00 T= 6874.86 K 2026-10-23 13:45:16,859 INFO - step #93 R -2217721.92 -1257572.68 -1160149.23 200000.00 T= 6825.02 K 2026-10-23 13:45:17,005 INFO - step #94 R -2235032.38 -1258042.37 -1176990.01 200000.00 T= 6775.17 K 2026-10-23 13:45:17,125 INFO - step #95 T -2305398.50 -1309182.93 -1196215.57 200000.00 T= 6725.32 K 2026-10-23 13:45:17,297 INFO - step #96 R -2295365.72 -1301336.36 -1194029.36 200000.00 T= 6625.63 K 2026-10-23 13:45:17,523 INFO - step #97 R -2291937.11 -1300764.71 -1191172.40 200000.00 T= 6426.24 K 2026-10-23 13:45:17,747 INFO - step #98 R -2296513.68 -1313024.13 -1183489.54 200000.00 T= 6226.85 K 2026-10-23 13:45:17,869 INFO - step #99 R -2304047.74 -1314078.94 -1189968.80 200000.00 T= 6177.00 K 2026-10-23 13:45:17,990 INFO - step #100 R -2335539.08 -1353532.08 -1182007.00 200000.00 T= 6127.15 K 2026-10-23 13:45:18,119 INFO - step #101 T -2248904.97 -1283901.23 -1165003.73 200000.00 T= 6077.31 K 2026-10-23 13:45:18,239 INFO - step #102 R -2225261.64 -1279642.22 -1145619.42 200000.00 T= 6027.46 K 2026-10-23 13:45:19,429 INFO - step #103 R -2456356.18 -1342183.26 -1214172.92 100000.00 T= 5977.61 K 2026-10-23 13:45:19,551 INFO - step #104 R -2513548.90 -1364500.16 -1249048.74 100000.00 T= 5927.76 K 2026-10-23 13:45:19,704 INFO - step #105 R -2550532.86 -1384956.73 -1265576.13 100000.00 T= 5828.07 K 2026-10-23 13:45:20,064 INFO - step #106 R -2515678.49 -1363098.62 -1252579.87 100000.00 T= 5429.29 K 2026-10-23 13:45:20,478 INFO - step #107 R -2513003.11 -1363098.62 -1249904.50 100000.00 T= 4980.66 K 2026-10-23 13:45:20,760 INFO - step #108 R -2536104.83 -1380205.92 -1255898.90 100000.00 T= 4731.42 K 2026-10-23 13:45:20,920 INFO - step #109 R -2535301.09 -1384795.41 -1250505.68 100000.00 T= 4631.73 K 2026-10-23 13:45:21,190 INFO - step #110 R -2512117.77 -1373803.00 -1238314.77 100000.00 T= 4382.49 K 2026-10-23 13:45:21,568 INFO - step #111 R -2530532.74 -1382471.68 -1248061.06 100000.00 T= 3983.71 K 2026-10-23 13:45:21,765 INFO - step #112 R -2517168.29 -1389136.42 -1228031.86 100000.00 T= 3834.17 K 2026-10-23 13:45:22,075 INFO - step #113 R -2529471.32 -1375625.34 -1253845.98 100000.00 T= 3535.08 K 2026-10-23 13:45:22,250 INFO - step #114 R -2530750.70 -1378387.85 -1252362.85 100000.00 T= 3435.39 K 2026-10-23 13:45:22,474 INFO - step #115 R -2559720.49 -1395169.24 -1264551.25 100000.00 T= 3236.00 K 2026-10-23 13:45:22,629 INFO - step #116 R -2533842.93 -1378977.72 -1254865.21 100000.00 T= 3136.31 K 2026-10-23 13:45:22,829 INFO - step #117 T -2520088.62 -1373628.43 -1246460.19 100000.00 T= 2986.76 K 2026-10-23 13:45:23,065 INFO - step #118 R -2521152.19 -1371467.88 -1249684.31 100000.00 T= 2787.37 K 2026-10-23 13:45:23,219 INFO - step #119 R -2521152.19 -1371467.88 -1249684.31 100000.00 T= 2687.68 K 2026-10-23 13:45:23,522 INFO - step #120 T -2488292.53 -1350457.63 -1237834.89 100000.00 T= 2388.59 K 2026-10-23 13:45:23,887 INFO - step #121 R -2489596.45 -1353316.82 -1236279.63 100000.00 T= 1989.81 K 2026-10-23 13:45:24,881 INFO - step #122 R -2488008.33 -1352114.70 -1235893.63 100000.00 T= 743.63 K 2026-10-23 13:45:25,184 INFO - step #123 R -2500881.95 -1355705.28 -1245176.67 100000.00 T= 444.54 K 2026-10-23 13:45:27,732 INFO - save short traj 2026-10-23 13:45:27,833 INFO - save best.pdb 2026-10-23 13:45:27,856 INFO - save plot e_step.png 2026-10-23 13:45:28,301 INFO - done 2026-10-23 13:45:29,912 INFO - start - parameters: File name /home/rpdock/web/media/jobs/943c700a-eab8-4c6b-93e3-627f5187aa21//ref_struc/prot-na_11802/prot-na_11802.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 13:45:30,365 INFO - step #1 T -2211547.56 -1382013.72 -1229533.85 400000.00 T= 15000.00 K 2026-10-23 13:45:30,482 INFO - step #2 R -2273957.01 -1414794.95 -1259162.06 400000.00 T= 14950.15 K 2026-10-23 13:45:30,599 INFO - step #3 R -2379496.61 -1404858.40 -1274638.21 300000.00 T= 14900.31 K 2026-10-23 13:45:30,767 INFO - step #4 T -2242242.15 -1385378.01 -1256864.14 400000.00 T= 14850.46 K 2026-10-23 13:45:30,881 INFO - step #5 T -2374853.30 -1358369.84 -1216483.46 200000.00 T= 14800.61 K 2026-10-23 13:45:31,038 INFO - step #6 R -2375774.87 -1359291.41 -1216483.46 200000.00 T= 14700.92 K 2026-10-23 13:45:31,220 INFO - step #7 T -2098264.14 -1261926.71 -1136337.43 300000.00 T= 14551.37 K 2026-10-23 13:45:31,336 INFO - step #8 R -2099943.17 -1265146.90 -1134796.27 300000.00 T= 14501.53 K 2026-10-23 13:45:31,546 INFO - step #9 R -2155017.73 -1280033.04 -1174984.69 300000.00 T= 14451.68 K 2026-10-23 13:45:31,661 INFO - step #10 R -2147225.42 -1279238.43 -1167987.00 300000.00 T= 14401.83 K 2026-10-23 13:45:31,776 INFO - step #11 T -2496754.96 -1480719.89 -1316035.07 300000.00 T= 14351.98 K 2026-10-23 13:45:31,998 INFO - step #12 R -2335213.34 -1456320.40 -1278892.95 400000.00 T= 14152.59 K 2026-10-23 13:45:32,113 INFO - step #13 R -2335409.29 -1457197.90 -1278211.39 400000.00 T= 14102.75 K 2026-10-23 13:45:32,374 INFO - step #14 T -2232761.89 -1392301.43 -1240460.46 400000.00 T= 14052.90 K 2026-10-23 13:45:32,524 INFO - step #15 T -1787179.71 -1274323.71 -1212856.00 700000.00 T= 13953.20 K 2026-10-23 13:45:32,640 INFO - step #16 R -1970729.13 -1323420.66 -1247308.48 600000.00 T= 13903.36 K 2026-10-23 13:45:32,927 INFO - step #17 R -1930486.44 -1306084.94 -1224401.50 600000.00 T= 13604.27 K 2026-10-23 13:45:33,145 INFO - step #18 T -1999569.61 -1315993.94 -1183575.67 500000.00 T= 13404.88 K 2026-10-23 13:45:33,464 INFO - step #19 R -2005535.02 -1314643.72 -1190891.30 500000.00 T= 13355.03 K 2026-10-23 13:45:33,582 INFO - step #20 T -2035213.35 -1281646.05 -1153567.30 400000.00 T= 13305.19 K 2026-10-23 13:45:33,735 INFO - step #21 R -2058539.40 -1284528.14 -1174011.27 400000.00 T= 13205.49 K 2026-10-23 13:45:33,852 INFO - step #22 R -2198564.91 -1310410.05 -1188154.86 300000.00 T= 13155.64 K 2026-10-23 13:45:34,001 INFO - step #23 R -2207672.03 -1308095.18 -1199576.85 300000.00 T= 13055.95 K 2026-10-23 13:45:34,376 INFO - step #24 R -2203128.92 -1304348.72 -1198780.20 300000.00 T= 13006.10 K 2026-10-23 13:45:34,527 INFO - step #25 R -2294532.82 -1349690.10 -1244842.72 300000.00 T= 12906.41 K 2026-10-23 13:45:34,680 INFO - step #26 T -2172442.68 -1282685.14 -1189757.53 300000.00 T= 12806.71 K 2026-10-23 13:45:34,795 INFO - step #27 T -2146897.28 -1280844.71 -1166052.57 300000.00 T= 12756.86 K 2026-10-23 13:45:35,050 INFO - step #28 R -2146994.23 -1281043.29 -1165950.93 300000.00 T= 12507.63 K 2026-10-23 13:45:35,200 INFO - step #29 R -2138606.62 -1281697.98 -1156908.64 300000.00 T= 12407.93 K 2026-10-23 13:45:35,316 INFO - step #30 R -2138339.68 -1267938.72 -1170400.96 300000.00 T= 12358.08 K 2026-10-23 13:45:35,935 INFO - step #31 T -1817083.59 -1390439.89 -1226643.70 800000.00 T= 12059.00 K 2026-10-23 13:45:36,189 INFO - step #32 T -1461523.90 -1302384.19 -1159139.70 1000000.00 T= 11809.76 K 2026-10-23 13:45:36,303 INFO - step #33 T -1474380.77 -1251974.15 -1122406.62 900000.00 T= 11759.92 K 2026-10-23 13:45:36,423 INFO - step #34 T -1818908.94 -1277976.79 -1140932.16 600000.00 T= 11710.07 K 2026-10-23 13:45:36,540 INFO - step #35 R -1858383.21 -1298855.37 -1159527.84 600000.00 T= 11660.22 K 2026-10-23 13:45:36,660 INFO - step #36 R -1852446.72 -1298459.56 -1153987.15 600000.00 T= 11610.37 K 2026-10-23 13:45:36,780 INFO - step #37 R -1904719.32 -1321144.82 -1183574.50 600000.00 T= 11560.53 K 2026-10-23 13:45:36,933 INFO - step #38 R -1816981.51 -1277039.51 -1139942.00 600000.00 T= 11460.83 K 2026-10-23 13:45:37,082 INFO - step #39 R -1816949.29 -1275697.51 -1141251.78 600000.00 T= 11361.14 K 2026-10-23 13:45:37,616 INFO - step #40 R -1753223.92 -1234850.00 -1118373.93 600000.00 T= 11311.29 K 2026-10-23 13:45:37,730 INFO - step #41 R -1777734.88 -1236577.91 -1141156.97 600000.00 T= 11261.44 K 2026-10-23 13:45:37,979 INFO - step #42 R -1780863.26 -1237673.97 -1143189.28 600000.00 T= 11012.20 K 2026-10-23 13:45:38,502 INFO - step #43 R -1760078.16 -1237748.82 -1122329.34 600000.00 T= 10364.19 K 2026-10-23 13:45:38,754 INFO - step #44 R -1769395.55 -1239627.27 -1129768.29 600000.00 T= 10114.95 K 2026-10-23 13:45:38,936 INFO - step #45 R -1772295.30 -1242323.22 -1129972.09 600000.00 T= 9965.41 K 2026-10-23 13:45:39,163 INFO - step #46 R -1773132.41 -1248873.44 -1124258.97 600000.00 T= 9766.02 K 2026-10-23 13:45:39,554 INFO - step #47 R -2031853.47 -1336776.13 -1195077.34 500000.00 T= 9317.39 K 2026-10-23 13:45:39,773 INFO - step #48 R -2022463.96 -1330310.24 -1192153.72 500000.00 T= 9118.00 K 2026-10-23 13:45:40,097 INFO - step #49 R -1895469.09 -1303406.18 -1192062.92 600000.00 T= 8769.07 K 2026-10-23 13:45:40,491 INFO - step #50 R -2024754.43 -1330310.24 -1194444.19 500000.00 T= 8320.44 K 2026-10-23 13:45:41,141 INFO - step #51 R -2035309.81 -1337153.32 -1198156.50 500000.00 T= 8270.59 K 2026-10-23 13:45:41,672 INFO - step #52 R -2018819.74 -1330508.07 -1188311.67 500000.00 T= 7622.58 K 2026-10-23 13:45:41,822 INFO - step #53 R -2037761.63 -1335117.83 -1202643.80 500000.00 T= 7522.88 K 2026-10-23 13:45:42,497 INFO - step #54 R -2019021.13 -1330641.64 -1188379.49 500000.00 T= 6675.47 K 2026-10-23 13:45:42,684 INFO - step #55 R -2043854.94 -1341293.92 -1202561.02 500000.00 T= 6525.93 K 2026-10-23 13:45:42,875 INFO - step #56 R -2038964.04 -1336320.24 -1202643.80 500000.00 T= 6376.39 K 2026-10-23 13:45:43,366 INFO - step #57 R -2043854.94 -1341293.92 -1202561.02 500000.00 T= 5828.07 K 2026-10-23 13:45:44,733 INFO - step #58 R -2037992.06 -1338849.70 -1199142.36 500000.00 T= 3983.71 K 2026-10-23 13:45:45,232 INFO - step #59 R -2037992.06 -1338849.70 -1199142.36 500000.00 T= 3385.54 K 2026-10-23 13:45:45,490 INFO - step #60 R -2048951.64 -1340767.19 -1208184.45 500000.00 T= 3136.31 K 2026-10-23 13:45:46,471 INFO - step #61 R -2041541.92 -1340121.51 -1201420.41 500000.00 T= 1840.27 K 2026-10-23 13:45:46,589 INFO - step #62 R -2037242.18 -1337045.92 -1200196.25 500000.00 T= 1790.42 K 2026-10-23 13:45:46,704 INFO - step #63 R -2048742.17 -1339027.87 -1209714.30 500000.00 T= 1740.58 K 2026-10-23 13:45:47,590 INFO - step #64 R -2048476.98 -1341807.22 -1206669.75 500000.00 T= 1541.19 K 2026-10-23 13:45:49,635 INFO - save short traj 2026-10-23 13:45:49,733 INFO - save best.pdb 2026-10-23 13:45:49,755 INFO - save plot e_step.png 2026-10-23 13:45:50,153 INFO - done