2026-07-06 20:27:54,125 INFO - start - parameters: File name /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-06 20:27:54,504 INFO - step #1 R -1784524.62 -1520112.49 -1364412.13 1100000.00 T= 14970.59 K 2026-07-06 20:27:54,764 INFO - step #2 R -1816034.30 -1550169.91 -1365864.39 1100000.00 T= 14882.36 K 2026-07-06 20:27:54,831 INFO - step #3 R -1779762.99 -1536812.03 -1342950.96 1100000.00 T= 14867.66 K 2026-07-06 20:27:55,046 INFO - step #4 T -1661644.23 -1431053.34 -1230590.89 1000000.00 T= 14794.13 K 2026-07-06 20:27:55,109 INFO - step #5 R -1633523.29 -1416052.94 -1217470.35 1000000.00 T= 14779.43 K 2026-07-06 20:27:55,174 INFO - step #6 T -1464962.19 -1357554.81 -1207407.38 1100000.00 T= 14764.72 K 2026-07-06 20:27:55,240 INFO - step #7 R -1489105.27 -1373725.93 -1215379.34 1100000.00 T= 14750.02 K 2026-07-06 20:27:55,307 INFO - step #8 T -1685284.46 -1410063.67 -1275220.79 1000000.00 T= 14735.31 K 2026-07-06 20:27:55,640 INFO - 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save plot e_step.png 2026-07-06 20:28:39,118 INFO - done 2026-07-06 20:28:39,844 INFO - start - parameters: File name /home/rpdock/web/media/jobs/61158ceb-9ffa-4be5-8bbc-346872939ba2//ref_struc/prot-na_136/prot-na_136.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-06 20:28:40,151 INFO - step #1 T -1744092.68 -1419523.67 -1224569.00 900000.00 T= 15000.00 K 2026-07-06 20:28:40,363 INFO - step #2 R -1851023.53 -1423469.13 -1227554.40 800000.00 T= 14926.48 K 2026-07-06 20:28:40,508 INFO - step #3 R -1682857.08 -1371217.40 -1211639.69 900000.00 T= 14882.36 K 2026-07-06 20:28:40,655 INFO - step #4 R -1725718.66 -1399659.47 -1226059.19 900000.00 T= 14838.25 K 2026-07-06 20:28:40,799 INFO - step #5 R -1722748.26 -1399659.47 -1223088.79 900000.00 T= 14794.13 K 2026-07-06 20:28:40,983 INFO - step #6 R -1746730.40 -1420133.79 -1226596.61 900000.00 T= 14735.31 K 2026-07-06 20:28:41,089 INFO - step #7 T -1659616.97 -1433938.78 -1225678.18 1000000.00 T= 14705.90 K 2026-07-06 20:28:41,193 INFO - step #8 T -1979086.06 -1448588.00 -1230498.06 700000.00 T= 14676.49 K 2026-07-06 20:28:41,296 INFO - step #9 T -1789547.71 -1435679.57 -1253868.14 900000.00 T= 14647.08 K 2026-07-06 20:28:41,403 INFO - step #10 T -1807052.32 -1442355.40 -1264696.92 900000.00 T= 14617.67 K 2026-07-06 20:28:41,469 INFO - step #11 T -1889229.02 -1396778.24 -1192450.79 700000.00 T= 14602.97 K 2026-07-06 20:28:41,536 INFO - step #12 R -1951366.99 -1472955.81 -1278411.18 800000.00 T= 14588.26 K 2026-07-06 20:28:41,643 INFO - step #13 T -1710524.78 -1405053.99 -1205470.79 900000.00 T= 14558.85 K 2026-07-06 20:28:41,709 INFO - step #14 R -1910210.45 -1455467.74 -1254742.71 800000.00 T= 14544.15 K 2026-07-06 20:28:42,178 INFO - step #15 R -1679343.88 -1385233.10 -1194110.77 900000.00 T= 14397.10 K 2026-07-06 20:28:42,283 INFO - step #16 R -2177306.30 -1384142.46 -1193163.84 400000.00 T= 14367.69 K 2026-07-06 20:28:42,568 INFO - step #17 T -1738870.31 -1304868.46 -1134001.86 700000.00 T= 14264.75 K 2026-07-06 20:28:42,668 INFO - step #18 R -1716312.41 -1295695.37 -1120617.04 700000.00 T= 14235.34 K 2026-07-06 20:28:42,770 INFO - step #19 R -1823254.94 -1303730.53 -1119524.41 600000.00 T= 14205.93 K 2026-07-06 20:28:42,836 INFO - step #20 T -2054783.51 -1329584.49 -1125199.02 400000.00 T= 14191.23 K 2026-07-06 20:28:42,901 INFO - step #21 T -1952269.98 -1259424.27 -1092845.71 400000.00 T= 14176.52 K 2026-07-06 20:28:43,004 INFO - step #22 R -1998855.78 -1283192.71 -1115663.07 400000.00 T= 14147.11 K 2026-07-06 20:28:43,138 INFO - step #23 R -1703983.26 -1229998.09 -1073985.17 600000.00 T= 14103.00 K 2026-07-06 20:28:43,202 INFO - step #24 T -2006643.19 -1310752.18 -1095891.01 400000.00 T= 14088.29 K 2026-07-06 20:28:43,307 INFO - step #25 T -1711100.48 -1199359.46 -1011741.03 500000.00 T= 14058.88 K 2026-07-06 20:28:43,374 INFO - step #26 R -1893801.98 -1280240.44 -1113561.54 500000.00 T= 14044.18 K 2026-07-06 20:28:43,441 INFO - step #27 R -1711392.26 -1240525.21 -1070867.05 600000.00 T= 14029.47 K 2026-07-06 20:28:43,507 INFO - step #28 R -1814127.59 -1301918.73 -1112208.86 600000.00 T= 14014.77 K 2026-07-06 20:28:43,572 INFO - step #29 R -1709349.63 -1240235.26 -1069114.37 600000.00 T= 14000.06 K 2026-07-06 20:28:43,676 INFO - step #30 R -1702017.29 -1235403.98 -1066613.31 600000.00 T= 13970.65 K 2026-07-06 20:28:43,831 INFO - step #31 R -1753522.00 -1313134.23 -1140387.77 700000.00 T= 13955.95 K 2026-07-06 20:28:43,897 INFO - step #32 T -1912925.56 -1296168.63 -1116756.93 500000.00 T= 13941.24 K 2026-07-06 20:28:44,000 INFO - step #33 R -1970984.09 -1324605.90 -1146378.19 500000.00 T= 13911.83 K 2026-07-06 20:28:44,176 INFO - step #34 R -1990844.96 -1335346.29 -1155498.67 500000.00 T= 13853.01 K 2026-07-06 20:28:44,240 INFO - step #35 T -2122727.97 -1294799.73 -1127928.24 300000.00 T= 13838.31 K 2026-07-06 20:28:44,678 INFO - step #36 R -1845522.13 -1199933.17 -1045588.95 400000.00 T= 13676.55 K 2026-07-06 20:28:44,743 INFO - step #37 R -2124134.23 -1292406.80 -1131727.43 300000.00 T= 13661.85 K 2026-07-06 20:28:45,064 INFO - step #38 R -1749745.82 -1140425.16 -1009320.66 400000.00 T= 13544.21 K 2026-07-06 20:28:45,132 INFO - step #39 R -1621528.53 -1123052.08 -998476.46 500000.00 T= 13529.50 K 2026-07-06 20:28:45,233 INFO - step #40 T -1780450.13 -1211628.97 -1068821.16 500000.00 T= 13500.09 K 2026-07-06 20:28:45,336 INFO - step #41 T -1736196.32 -1195573.39 -1040622.93 500000.00 T= 13470.68 K 2026-07-06 20:28:45,405 INFO - step #42 T -1865322.75 -1269593.22 -1095729.53 500000.00 T= 13455.98 K 2026-07-06 20:28:45,549 INFO - step #43 T -2085220.43 -1320003.84 -1165216.59 400000.00 T= 13411.86 K 2026-07-06 20:28:45,614 INFO - step #44 R -2110284.07 -1385098.21 -1225185.85 500000.00 T= 13397.16 K 2026-07-06 20:28:45,958 INFO - step #45 R -1970515.33 -1367320.66 -1203194.67 600000.00 T= 13323.63 K 2026-07-06 20:28:46,029 INFO - step #46 R -2128179.75 -1396169.54 -1232010.21 500000.00 T= 13308.93 K 2026-07-06 20:28:46,467 INFO - step #47 T -2135541.33 -1413033.07 -1222508.26 500000.00 T= 13147.17 K 2026-07-06 20:28:46,985 INFO - step #48 T -2102725.37 -1333091.71 -1169633.66 400000.00 T= 12956.01 K 2026-07-06 20:28:47,489 INFO - step #49 T -2130608.19 -1343019.49 -1187588.70 400000.00 T= 12764.84 K 2026-07-06 20:28:47,880 INFO - step #50 R -2112322.49 -1336073.58 -1176248.91 400000.00 T= 12617.79 K 2026-07-06 20:28:47,982 INFO - step #51 R -2073985.95 -1315107.07 -1158878.88 400000.00 T= 12588.38 K 2026-07-06 20:28:48,200 INFO - step #52 T -2033355.89 -1357785.09 -1175570.80 500000.00 T= 12514.86 K 2026-07-06 20:28:48,266 INFO - step #53 R -1991753.93 -1344637.00 -1147116.94 500000.00 T= 12500.15 K 2026-07-06 20:28:48,334 INFO - step #54 T -2142390.91 -1421666.32 -1220724.59 500000.00 T= 12485.45 K 2026-07-06 20:28:48,438 INFO - step #55 R -2143596.24 -1428223.97 -1215372.26 500000.00 T= 12456.04 K 2026-07-06 20:28:48,576 INFO - step #56 R -2071756.03 -1339811.01 -1131945.02 400000.00 T= 12411.92 K 2026-07-06 20:28:48,839 INFO - step #57 T -2003759.60 -1392369.28 -1211390.31 600000.00 T= 12382.51 K 2026-07-06 20:28:48,906 INFO - step #58 R -1842880.10 -1306038.02 -1136842.08 600000.00 T= 12367.81 K 2026-07-06 20:28:48,970 INFO - step #59 T -1918542.76 -1302927.69 -1115615.06 500000.00 T= 12353.10 K 2026-07-06 20:28:49,112 INFO - step #60 R -1918094.45 -1243096.15 -1074998.29 400000.00 T= 12308.99 K 2026-07-06 20:28:49,254 INFO - step #61 R -1926449.45 -1261116.15 -1065333.30 400000.00 T= 12264.87 K 2026-07-06 20:28:49,322 INFO - step #62 T -1942073.86 -1266603.46 -1075470.41 400000.00 T= 12250.17 K 2026-07-06 20:28:49,388 INFO - step #63 R -1950892.02 -1272342.47 -1078549.55 400000.00 T= 12235.46 K 2026-07-06 20:28:49,532 INFO - step #64 T -1899472.91 -1235783.75 -1063689.17 400000.00 T= 12191.35 K 2026-07-06 20:28:49,705 INFO - step #65 R -1911229.65 -1236595.31 -1074634.34 400000.00 T= 12132.53 K 2026-07-06 20:28:49,844 INFO - step #66 T -2123715.91 -1345165.24 -1178550.68 400000.00 T= 12088.41 K 2026-07-06 20:28:49,906 INFO - step #67 R -2150670.86 -1360146.39 -1190524.47 400000.00 T= 12073.71 K 2026-07-06 20:28:49,973 INFO - step #68 R -2266320.78 -1367093.21 -1199227.57 300000.00 T= 12059.00 K 2026-07-06 20:28:50,189 INFO - step #69 R -2244311.22 -1340497.00 -1203814.22 300000.00 T= 11985.48 K 2026-07-06 20:28:50,257 INFO - step #70 R -2388787.95 -1365191.13 -1223596.82 200000.00 T= 11970.77 K 2026-07-06 20:28:50,817 INFO - step #71 R -2244587.57 -1346110.45 -1198477.12 300000.00 T= 11764.90 K 2026-07-06 20:28:51,120 INFO - step #72 R -2123925.56 -1344131.28 -1179794.27 400000.00 T= 11735.49 K 2026-07-06 20:28:51,338 INFO - step #73 R -2146955.05 -1359074.17 -1187880.88 400000.00 T= 11661.97 K 2026-07-06 20:28:51,486 INFO - step #74 R -2287544.57 -1372451.95 -1215092.62 300000.00 T= 11617.85 K 2026-07-06 20:28:51,697 INFO - step #75 R -2241390.58 -1347009.91 -1194380.67 300000.00 T= 11544.33 K 2026-07-06 20:28:51,766 INFO - step #76 R -2250377.51 -1350632.60 -1199744.91 300000.00 T= 11529.62 K 2026-07-06 20:28:51,831 INFO - step #77 R -2278785.79 -1358049.21 -1220736.58 300000.00 T= 11514.92 K 2026-07-06 20:28:51,898 INFO - step #78 R -2162243.77 -1363972.08 -1198271.69 400000.00 T= 11500.21 K 2026-07-06 20:28:52,005 INFO - step #79 T -2065959.57 -1372510.48 -1193449.09 500000.00 T= 11470.80 K 2026-07-06 20:28:52,374 INFO - step #80 R -2017944.51 -1352472.20 -1165472.31 500000.00 T= 11338.46 K 2026-07-06 20:28:52,442 INFO - step #81 T -2091032.45 -1328077.34 -1162955.10 400000.00 T= 11323.75 K 2026-07-06 20:28:52,582 INFO - step #82 R -2029111.08 -1290497.35 -1138613.73 400000.00 T= 11279.64 K 2026-07-06 20:28:52,648 INFO - step #83 T -1825415.96 -1301703.80 -1123712.17 600000.00 T= 11264.93 K 2026-07-06 20:28:52,714 INFO - step #84 T -1934113.60 -1398085.02 -1236028.58 700000.00 T= 11250.23 K 2026-07-06 20:28:52,964 INFO - step #85 T -1889960.98 -1327995.83 -1161965.14 600000.00 T= 11162.00 K 2026-07-06 20:28:53,066 INFO - step #86 R -1969841.94 -1214957.30 -1054884.64 300000.00 T= 11132.59 K 2026-07-06 20:28:53,169 INFO - step #87 R -1855446.16 -1162999.10 -992447.06 300000.00 T= 11103.18 K 2026-07-06 20:28:53,268 INFO - step #88 R -1830252.59 -1135583.27 -994669.32 300000.00 T= 11073.77 K 2026-07-06 20:28:53,471 INFO - step #89 T -1834721.45 -1139493.67 -995227.78 300000.00 T= 11000.24 K 2026-07-06 20:28:53,534 INFO - step #90 R -1824139.24 -1128945.35 -995193.89 300000.00 T= 10985.54 K 2026-07-06 20:28:53,669 INFO - step #91 T -1775248.59 -1109580.09 -965668.50 300000.00 T= 10941.42 K 2026-07-06 20:28:53,991 INFO - step #92 R -1679087.81 -1171837.41 -1007250.40 500000.00 T= 10926.72 K 2026-07-06 20:28:54,144 INFO - step #93 T -1660078.19 -1247445.11 -1112633.08 700000.00 T= 10882.60 K 2026-07-06 20:28:54,214 INFO - step #94 R -1612370.14 -1316412.53 -1195957.61 900000.00 T= 10867.90 K 2026-07-06 20:28:54,286 INFO - step #95 T -1598807.02 -1268152.96 -1130654.06 800000.00 T= 10853.19 K 2026-07-06 20:28:54,355 INFO - step #96 R -1587374.41 -1274942.14 -1112432.26 800000.00 T= 10838.49 K 2026-07-06 20:28:54,426 INFO - step #97 R -1725359.74 -1285100.95 -1140258.80 700000.00 T= 10823.78 K 2026-07-06 20:28:54,540 INFO - step #98 T -1911426.14 -1388250.77 -1223175.37 700000.00 T= 10794.37 K 2026-07-06 20:28:54,692 INFO - step #99 T -1902312.45 -1292892.33 -1109420.12 500000.00 T= 10750.26 K 2026-07-06 20:28:54,840 INFO - step #100 R -2134478.19 -1359899.38 -1174578.82 400000.00 T= 10706.14 K 2026-07-06 20:28:54,988 INFO - step #101 R -2302726.34 -1397770.90 -1204955.44 300000.00 T= 10662.03 K 2026-07-06 20:28:55,141 INFO - step #102 R -2342823.57 -1418007.36 -1224816.21 300000.00 T= 10617.91 K 2026-07-06 20:28:55,258 INFO - step #103 T -2072770.88 -1425201.44 -1247569.44 600000.00 T= 10588.50 K 2026-07-06 20:28:55,574 INFO - step #104 R -2047640.82 -1401436.91 -1246203.90 600000.00 T= 10485.57 K 2026-07-06 20:28:55,646 INFO - step #105 T -2244420.88 -1362702.75 -1181718.13 300000.00 T= 10470.86 K 2026-07-06 20:28:56,270 INFO - step #106 R -2335278.37 -1416658.81 -1218619.55 300000.00 T= 10250.29 K 2026-07-06 20:28:56,418 INFO - step #107 R -2368966.91 -1430425.67 -1238541.24 300000.00 T= 10206.17 K 2026-07-06 20:28:56,760 INFO - step #108 R -2373893.93 -1436118.97 -1237774.96 300000.00 T= 10088.53 K 2026-07-06 20:28:56,982 INFO - step #109 R -2132116.22 -1301045.60 -1131070.61 300000.00 T= 10015.01 K 2026-07-06 20:28:57,278 INFO - step #110 T -2253639.60 -1375405.43 -1178234.17 300000.00 T= 9912.07 K 2026-07-06 20:28:57,657 INFO - step #111 R -2178204.65 -1394636.81 -1183567.84 400000.00 T= 9779.73 K 2026-07-06 20:28:57,763 INFO - step #112 R -2156432.36 -1387456.73 -1168975.63 400000.00 T= 9750.32 K 2026-07-06 20:28:57,943 INFO - step #113 R -2220375.41 -1358417.76 -1161957.65 300000.00 T= 9691.50 K 2026-07-06 20:28:58,509 INFO - step #114 R -2231798.49 -1363733.23 -1168065.26 300000.00 T= 9603.27 K 2026-07-06 20:28:58,657 INFO - step #115 R -2255930.49 -1423291.77 -1232638.72 400000.00 T= 9559.15 K 2026-07-06 20:28:58,961 INFO - step #116 R -2224271.58 -1417803.57 -1206468.01 400000.00 T= 9456.22 K 2026-07-06 20:28:59,031 INFO - step #117 R -2239916.71 -1417100.75 -1222815.96 400000.00 T= 9441.51 K 2026-07-06 20:28:59,515 INFO - step #118 R -2239916.71 -1417100.75 -1222815.96 400000.00 T= 9279.76 K 2026-07-06 20:28:59,628 INFO - step #119 T -2239585.04 -1407638.59 -1231946.46 400000.00 T= 9250.35 K 2026-07-06 20:28:59,940 INFO - step #120 R -2295962.52 -1393381.62 -1202580.89 300000.00 T= 9147.41 K 2026-07-06 20:29:00,842 INFO - step #121 R -2110238.70 -1303443.47 -1106795.23 300000.00 T= 8823.90 K 2026-07-06 20:29:00,987 INFO - step #122 R -2115316.64 -1332081.67 -1183234.96 400000.00 T= 8779.79 K 2026-07-06 20:29:01,098 INFO - step #123 T -2139868.05 -1301426.75 -1138441.30 300000.00 T= 8750.38 K 2026-07-06 20:29:01,455 INFO - step #124 R -2288186.92 -1366685.20 -1221501.72 300000.00 T= 8632.74 K 2026-07-06 20:29:01,564 INFO - step #125 R -2288193.14 -1366685.20 -1221507.94 300000.00 T= 8603.33 K 2026-07-06 20:29:02,014 INFO - step #126 R -2278266.70 -1370363.62 -1207903.08 300000.00 T= 8441.57 K 2026-07-06 20:29:02,585 INFO - step #127 R -2119182.13 -1279960.48 -1139221.65 300000.00 T= 8235.70 K 2026-07-06 20:29:02,725 INFO - step #128 R -2334891.68 -1397294.79 -1237596.89 300000.00 T= 8191.59 K 2026-07-06 20:29:03,208 INFO - step #129 R -2315530.31 -1389189.68 -1226340.64 300000.00 T= 8015.13 K 2026-07-06 20:29:03,309 INFO - step #130 R -2303944.85 -1388616.96 -1215327.89 300000.00 T= 7985.72 K 2026-07-06 20:29:03,606 INFO - step #131 R -2303319.40 -1388616.96 -1214702.44 300000.00 T= 7882.78 K 2026-07-06 20:29:03,710 INFO - step #132 R -2300020.95 -1395367.29 -1204653.66 300000.00 T= 7853.37 K 2026-07-06 20:29:04,779 INFO - step #133 R -2315026.32 -1401892.28 -1213134.05 300000.00 T= 7441.63 K 2026-07-06 20:29:04,844 INFO - step #134 R -2300157.62 -1386189.03 -1213968.59 300000.00 T= 7426.93 K 2026-07-06 20:29:05,213 INFO - step #135 R -2280061.40 -1372338.39 -1207723.01 300000.00 T= 7294.58 K 2026-07-06 20:29:05,392 INFO - step #136 R -2066177.26 -1321701.79 -1144475.47 400000.00 T= 7235.76 K 2026-07-06 20:29:05,537 INFO - step #137 R -1976631.48 -1330133.53 -1146497.95 500000.00 T= 7191.65 K 2026-07-06 20:29:05,625 INFO - step #138 R -2076349.96 -1334647.03 -1141702.93 400000.00 T= 7176.94 K 2026-07-06 20:29:06,235 INFO - step #139 R -2089462.00 -1342348.98 -1147113.02 400000.00 T= 7088.71 K 2026-07-06 20:29:06,494 INFO - step #140 T -2080995.50 -1261587.11 -1119408.39 300000.00 T= 7000.48 K 2026-07-06 20:29:06,629 INFO - step #141 T -2132353.27 -1293176.53 -1139176.75 300000.00 T= 6956.37 K 2026-07-06 20:29:06,695 INFO - step #142 R -2087888.90 -1270397.00 -1117491.90 300000.00 T= 6941.66 K 2026-07-06 20:29:06,761 INFO - step #143 R -2134292.46 -1289619.74 -1144672.72 300000.00 T= 6926.96 K 2026-07-06 20:29:06,862 INFO - step #144 R -2273001.19 -1372591.64 -1200409.56 300000.00 T= 6897.55 K 2026-07-06 20:29:07,186 INFO - step #145 R -2275280.09 -1370734.95 -1204545.14 300000.00 T= 6779.91 K 2026-07-06 20:29:07,993 INFO - step #146 R -2279206.02 -1371567.30 -1207638.72 300000.00 T= 6471.10 K 2026-07-06 20:29:08,646 INFO - step #147 R -2250322.82 -1360074.09 -1190248.73 300000.00 T= 6221.12 K 2026-07-06 20:29:09,190 INFO - step #148 R -2254911.89 -1360193.34 -1194718.55 300000.00 T= 6015.25 K 2026-07-06 20:29:09,405 INFO - step #149 R -2248919.59 -1355821.27 -1193098.31 300000.00 T= 5941.72 K 2026-07-06 20:29:09,723 INFO - step #150 R -2261952.39 -1361564.51 -1200387.88 300000.00 T= 5824.08 K 2026-07-06 20:29:09,893 INFO - step #151 R -2261501.39 -1365844.93 -1195656.46 300000.00 T= 5765.26 K 2026-07-06 20:29:11,052 INFO - step #152 R -2279358.59 -1370358.46 -1209000.13 300000.00 T= 5309.41 K 2026-07-06 20:29:11,558 INFO - step #153 R -2237370.33 -1344519.75 -1192850.58 300000.00 T= 5118.24 K 2026-07-06 20:29:11,734 INFO - step #154 R -2268000.15 -1365934.77 -1202065.38 300000.00 T= 5059.42 K 2026-07-06 20:29:11,798 INFO - step #155 R -2162982.62 -1303299.37 -1159683.25 300000.00 T= 5044.72 K 2026-07-06 20:29:12,084 INFO - step #156 R -2166742.62 -1309442.60 -1157300.02 300000.00 T= 4941.78 K 2026-07-06 20:29:12,337 INFO - step #157 R -2118321.49 -1287896.08 -1130425.41 300000.00 T= 4853.55 K 2026-07-06 20:29:12,404 INFO - step #158 R -2130380.84 -1292321.54 -1138059.29 300000.00 T= 4838.85 K 2026-07-06 20:29:12,472 INFO - step #159 R -2137421.08 -1294782.39 -1142638.70 300000.00 T= 4824.14 K 2026-07-06 20:29:12,646 INFO - step #160 R -2227157.78 -1338133.69 -1189024.09 300000.00 T= 4765.32 K 2026-07-06 20:29:12,888 INFO - step #161 R -2211919.34 -1328585.53 -1183333.80 300000.00 T= 4677.09 K 2026-07-06 20:29:13,243 INFO - step #162 R -2275475.60 -1368477.31 -1206998.29 300000.00 T= 4544.75 K 2026-07-06 20:29:13,514 INFO - step #163 R -2277977.87 -1370979.59 -1206998.29 300000.00 T= 4456.52 K 2026-07-06 20:29:13,761 INFO - step #164 R -2274456.81 -1373921.94 -1200534.87 300000.00 T= 4368.29 K 2026-07-06 20:29:14,970 INFO - step #165 R -2275232.94 -1369129.85 -1206103.09 300000.00 T= 3883.02 K 2026-07-06 20:29:15,075 INFO - step #166 R -2270904.13 -1368412.61 -1202491.52 300000.00 T= 3853.61 K 2026-07-06 20:29:15,141 INFO - step #167 R -2272946.24 -1368412.61 -1204533.63 300000.00 T= 3838.91 K 2026-07-06 20:29:15,351 INFO - step #168 R -2279575.04 -1377782.40 -1201792.64 300000.00 T= 3765.38 K 2026-07-06 20:29:15,526 INFO - step #169 R -2283641.59 -1377782.40 -1205859.19 300000.00 T= 3706.56 K 2026-07-06 20:29:16,407 INFO - step #170 R -2270904.13 -1368412.61 -1202491.52 300000.00 T= 3544.81 K 2026-07-06 20:29:16,591 INFO - step #171 R -2297897.85 -1380390.65 -1217507.20 300000.00 T= 3485.99 K 2026-07-06 20:29:16,694 INFO - step #172 R -2270904.13 -1368412.61 -1202491.52 300000.00 T= 3456.58 K 2026-07-06 20:29:17,203 INFO - step #173 R -2270904.13 -1368412.61 -1202491.52 300000.00 T= 3265.41 K 2026-07-06 20:29:18,702 INFO - step #174 R -2275824.63 -1371291.00 -1204533.63 300000.00 T= 2677.21 K 2026-07-06 20:29:18,948 INFO - step #175 R -2281932.28 -1371354.11 -1210578.17 300000.00 T= 2588.98 K 2026-07-06 20:29:19,012 INFO - step #176 R -2270904.13 -1368412.61 -1202491.52 300000.00 T= 2574.28 K 2026-07-06 20:29:20,307 INFO - step #177 R -2281932.28 -1371354.11 -1210578.17 300000.00 T= 2059.60 K 2026-07-06 20:29:20,443 INFO - step #178 R -2296479.80 -1380390.65 -1216089.15 300000.00 T= 2015.49 K 2026-07-06 20:29:20,692 INFO - step #179 R -2272946.24 -1368412.61 -1204533.63 300000.00 T= 1927.26 K 2026-07-06 20:29:20,937 INFO - step #180 R -2267351.55 -1367415.11 -1199936.45 300000.00 T= 1839.03 K 2026-07-06 20:29:21,369 INFO - step #181 R -2269063.57 -1369200.50 -1199863.07 300000.00 T= 1677.27 K 2026-07-06 20:29:21,793 INFO - step #182 R -2268748.22 -1368885.15 -1199863.07 300000.00 T= 1515.52 K 2026-07-06 20:29:21,968 INFO - step #183 R -2296479.80 -1380390.65 -1216089.15 300000.00 T= 1456.70 K 2026-07-06 20:29:25,933 INFO - save short traj 2026-07-06 20:29:25,970 INFO - save best.pdb 2026-07-06 20:29:25,994 INFO - save plot e_step.png 2026-07-06 20:29:26,508 INFO - done