2026-04-28 20:02:47,477 INFO - start - parameters: File name /home/rpdock/web/media/jobs/629e21dd-2962-42b3-94ab-0391bc554550//ref_struc/prot-na_10707/prot-na_10707.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 20:02:47,946 INFO - step #1 R -2377956.47 -1410942.48 -1267013.98 300000.00 T= 15000.00 K 2026-04-28 20:02:48,645 INFO - step #2 T -2413452.17 -1452206.02 -1261246.15 300000.00 T= 14202.44 K 2026-04-28 20:02:48,813 INFO - step #3 R -2651104.05 -1506129.56 -1344974.49 200000.00 T= 14102.75 K 2026-04-28 20:02:50,117 INFO - step #4 R -2643403.14 -1501463.43 -1341939.72 200000.00 T= 12657.17 K 2026-04-28 20:02:50,307 INFO - step #5 R -2396011.26 -1435912.12 -1260099.14 300000.00 T= 12557.47 K 2026-04-28 20:02:50,554 INFO - step #6 T -2308068.11 -1452588.13 -1255479.99 400000.00 T= 12358.08 K 2026-04-28 20:02:50,716 INFO - step #7 R -2322329.70 -1463890.16 -1258439.55 400000.00 T= 12258.39 K 2026-04-28 20:02:50,916 INFO - step #8 R -2305965.29 -1454997.65 -1250967.64 400000.00 T= 12108.85 K 2026-04-28 20:02:51,175 INFO - step #9 R -2308951.81 -1461027.21 -1247924.60 400000.00 T= 12009.15 K 2026-04-28 20:02:51,349 INFO - step #10 T -2437626.93 -1446500.33 -1291126.61 300000.00 T= 11909.46 K 2026-04-28 20:02:51,497 INFO - step #11 R -2476981.63 -1476368.88 -1300612.75 300000.00 T= 11859.61 K 2026-04-28 20:02:51,743 INFO - step #12 R -2651912.89 -1509095.04 -1342817.85 200000.00 T= 11660.22 K 2026-04-28 20:02:52,148 INFO - step #13 R -2501564.51 -1488757.53 -1312806.98 300000.00 T= 11261.44 K 2026-04-28 20:02:52,755 INFO - step #14 R -2668687.26 -1523297.73 -1345389.52 200000.00 T= 10812.81 K 2026-04-28 20:02:53,334 INFO - step #15 R -2595781.97 -1478964.81 -1316817.15 200000.00 T= 10214.64 K 2026-04-28 20:02:53,887 INFO - step #16 R -2626343.11 -1501209.42 -1325133.69 200000.00 T= 9616.47 K 2026-04-28 20:02:54,201 INFO - step #17 R -2607132.92 -1490717.00 -1316415.92 200000.00 T= 9317.39 K 2026-04-28 20:02:54,672 INFO - step #18 R -2629445.89 -1505604.82 -1323841.06 200000.00 T= 9118.00 K 2026-04-28 20:02:55,000 INFO - step #19 R -2620210.70 -1499196.79 -1321013.91 200000.00 T= 8818.92 K 2026-04-28 20:02:55,178 INFO - step #20 R -2573935.66 -1475042.23 -1298893.42 200000.00 T= 8719.22 K 2026-04-28 20:02:55,361 INFO - step #21 T -2657644.52 -1525754.54 -1331889.99 200000.00 T= 8619.53 K 2026-04-28 20:02:55,486 INFO - step #22 R -2652213.90 -1530180.61 -1322033.29 200000.00 T= 8569.68 K 2026-04-28 20:02:55,654 INFO - step #23 R -2650166.58 -1526630.86 -1323535.72 200000.00 T= 8469.98 K 2026-04-28 20:02:56,052 INFO - step #24 R -2650162.66 -1527187.66 -1322975.00 200000.00 T= 8420.14 K 2026-04-28 20:02:56,236 INFO - step #25 R -2645661.98 -1522639.31 -1323022.67 200000.00 T= 8320.44 K 2026-04-28 20:02:56,461 INFO - step #26 R -2661027.63 -1527474.88 -1333552.75 200000.00 T= 8170.90 K 2026-04-28 20:02:56,649 INFO - step #27 R -2683094.05 -1524997.07 -1358096.98 200000.00 T= 8071.20 K 2026-04-28 20:02:56,775 INFO - step #28 R -2673671.31 -1522010.87 -1351660.45 200000.00 T= 8021.36 K 2026-04-28 20:02:56,987 INFO - step #29 R -2653412.68 -1514676.88 -1338735.81 200000.00 T= 7871.81 K 2026-04-28 20:02:57,111 INFO - step #30 R -2616949.47 -1493941.97 -1323007.50 200000.00 T= 7821.97 K 2026-04-28 20:02:57,794 INFO - step #31 R -2622908.16 -1494434.62 -1328473.55 200000.00 T= 7522.88 K 2026-04-28 20:02:58,029 INFO - step #32 R -2658181.78 -1532179.20 -1326002.57 200000.00 T= 7323.49 K 2026-04-28 20:02:58,312 INFO - step #33 R -2677276.02 -1530695.85 -1346580.17 200000.00 T= 7124.10 K 2026-04-28 20:02:58,651 INFO - step #34 R -2669633.71 -1531904.89 -1337728.82 200000.00 T= 6825.02 K 2026-04-28 20:02:58,811 INFO - step #35 R -2633353.76 -1516056.89 -1317296.87 200000.00 T= 6725.32 K 2026-04-28 20:02:59,161 INFO - step #36 R -2652877.74 -1518451.74 -1334426.00 200000.00 T= 6376.39 K 2026-04-28 20:02:59,706 INFO - step #37 R -2669709.27 -1513825.56 -1355883.71 200000.00 T= 5828.07 K 2026-04-28 20:02:59,944 INFO - step #38 R -2676784.07 -1536439.85 -1340344.22 200000.00 T= 5628.68 K 2026-04-28 20:03:00,106 INFO - step #39 R -2653264.68 -1528157.57 -1325107.11 200000.00 T= 5528.98 K 2026-04-28 20:03:00,919 INFO - step #40 R -2660473.31 -1532292.58 -1328180.73 200000.00 T= 5180.05 K 2026-04-28 20:03:01,055 INFO - step #41 R -2656201.08 -1530509.87 -1325691.21 200000.00 T= 5130.20 K 2026-04-28 20:03:01,324 INFO - step #42 R -2659387.37 -1523593.65 -1335793.72 200000.00 T= 4930.81 K 2026-04-28 20:03:01,726 INFO - step #43 R -2672293.86 -1520337.61 -1351956.25 200000.00 T= 4532.03 K 2026-04-28 20:03:02,066 INFO - step #44 R -2615061.29 -1493381.88 -1321679.40 200000.00 T= 4232.95 K 2026-04-28 20:03:02,198 INFO - step #45 R -2683619.88 -1527489.45 -1356130.42 200000.00 T= 4183.10 K 2026-04-28 20:03:02,508 INFO - step #46 T -2645729.68 -1513619.60 -1332110.07 200000.00 T= 3933.86 K 2026-04-28 20:03:03,007 INFO - step #47 R -2679462.62 -1521425.45 -1358037.17 200000.00 T= 3435.39 K 2026-04-28 20:03:03,859 INFO - step #48 R -2662983.39 -1516299.12 -1346684.27 200000.00 T= 2488.29 K 2026-04-28 20:03:04,207 INFO - step #49 R -2675804.40 -1516682.92 -1359121.48 200000.00 T= 2139.36 K 2026-04-28 20:03:05,195 INFO - step #50 R -2653802.98 -1508497.93 -1345305.05 200000.00 T= 1690.73 K 2026-04-28 20:03:05,371 INFO - step #51 R -2633018.01 -1499878.06 -1333139.95 200000.00 T= 1591.03 K 2026-04-28 20:03:05,961 INFO - step #52 R -2645308.06 -1506901.48 -1338406.58 200000.00 T= 943.02 K 2026-04-28 20:03:06,182 INFO - step #53 R -2699198.40 -1545789.18 -1353409.22 200000.00 T= 793.47 K 2026-04-28 20:03:06,394 INFO - step #54 R -2711779.38 -1550278.69 -1361500.69 200000.00 T= 643.93 K 2026-04-28 20:03:07,704 INFO - save short traj 2026-04-28 20:03:07,805 INFO - save best.pdb 2026-04-28 20:03:07,828 INFO - save plot e_step.png 2026-04-28 20:03:08,259 INFO - done 2026-04-28 20:03:09,186 INFO - start - parameters: File name /home/rpdock/web/media/jobs/629e21dd-2962-42b3-94ab-0391bc554550//ref_struc/prot-na_10707/prot-na_10707.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 20:03:09,692 INFO - step #1 R -2375680.39 -1416059.81 -1259620.58 300000.00 T= 14950.15 K 2026-04-28 20:03:09,920 INFO - step #2 R -2035547.61 -1446304.93 -1289242.68 700000.00 T= 14750.76 K 2026-04-28 20:03:10,037 INFO - step #3 T -2030949.73 -1292633.97 -1138315.76 400000.00 T= 14700.92 K 2026-04-28 20:03:10,210 INFO - step #4 R -1798198.11 -1160422.27 -1037775.84 400000.00 T= 14651.07 K 2026-04-28 20:03:10,339 INFO - step #5 R -1862029.48 -1194903.26 -1067126.22 400000.00 T= 14601.22 K 2026-04-28 20:03:10,459 INFO - step #6 T -1796489.40 -1323927.78 -1172561.62 700000.00 T= 14551.37 K 2026-04-28 20:03:10,577 INFO - step #7 R -1797895.06 -1325333.44 -1172561.62 700000.00 T= 14501.53 K 2026-04-28 20:03:10,695 INFO - step #8 R -1788735.35 -1316149.58 -1172585.77 700000.00 T= 14451.68 K 2026-04-28 20:03:10,914 INFO - step #9 T -1943510.50 -1411575.74 -1231934.76 700000.00 T= 14401.83 K 2026-04-28 20:03:11,109 INFO - step #10 T -2146989.39 -1300151.64 -1146837.75 300000.00 T= 14252.29 K 2026-04-28 20:03:11,228 INFO - step #11 R -2169698.47 -1310170.11 -1159528.36 300000.00 T= 14202.44 K 2026-04-28 20:03:11,358 INFO - step #12 R -2340672.84 -1403513.54 -1237159.30 300000.00 T= 14152.59 K 2026-04-28 20:03:11,481 INFO - step #13 R -2367658.64 -1417183.86 -1250474.78 300000.00 T= 14102.75 K 2026-04-28 20:03:11,832 INFO - step #14 R -2395253.01 -1427636.93 -1267616.07 300000.00 T= 13953.20 K 2026-04-28 20:03:12,060 INFO - step #15 R -2377765.37 -1425306.19 -1252459.18 300000.00 T= 13753.81 K 2026-04-28 20:03:12,182 INFO - step #16 R -2362356.08 -1410648.16 -1251707.92 300000.00 T= 13703.97 K 2026-04-28 20:03:12,301 INFO - step #17 R -2377765.37 -1425306.19 -1252459.18 300000.00 T= 13654.12 K 2026-04-28 20:03:12,684 INFO - step #18 R -2265412.34 -1363977.65 -1201434.69 300000.00 T= 13255.34 K 2026-04-28 20:03:13,053 INFO - step #19 R -2256197.89 -1355019.01 -1201178.88 300000.00 T= 13155.64 K 2026-04-28 20:03:13,210 INFO - step #20 R -2264815.03 -1360301.58 -1204513.46 300000.00 T= 13055.95 K 2026-04-28 20:03:13,344 INFO - step #21 T -2347820.66 -1411613.75 -1236206.91 300000.00 T= 13006.10 K 2026-04-28 20:03:13,468 INFO - step #22 R -2322864.26 -1383533.50 -1239330.76 300000.00 T= 12956.25 K 2026-04-28 20:03:13,702 INFO - step #23 R -2351470.61 -1409490.06 -1241980.55 300000.00 T= 12756.86 K 2026-04-28 20:03:14,115 INFO - step #24 R -2331229.41 -1401598.34 -1229631.08 300000.00 T= 12707.02 K 2026-04-28 20:03:14,240 INFO - step #25 R -2315945.93 -1404373.70 -1211572.23 300000.00 T= 12657.17 K 2026-04-28 20:03:14,370 INFO - step #26 R -2313452.96 -1398212.41 -1215240.55 300000.00 T= 12607.32 K 2026-04-28 20:03:14,492 INFO - step #27 R -2303528.63 -1396307.76 -1207220.87 300000.00 T= 12557.47 K 2026-04-28 20:03:14,762 INFO - step #28 R -2269540.19 -1380158.73 -1189381.47 300000.00 T= 12308.24 K 2026-04-28 20:03:14,956 INFO - step #29 R -2281657.55 -1386976.29 -1194681.26 300000.00 T= 12158.69 K 2026-04-28 20:03:15,149 INFO - step #30 R -2267937.62 -1378786.02 -1189151.60 300000.00 T= 12009.15 K 2026-04-28 20:03:15,618 INFO - step #31 T -2280706.47 -1386559.11 -1194147.36 300000.00 T= 11959.31 K 2026-04-28 20:03:15,777 INFO - step #32 R -2286022.88 -1368959.77 -1217063.11 300000.00 T= 11859.61 K 2026-04-28 20:03:15,972 INFO - step #33 R -2309762.34 -1391933.49 -1217828.85 300000.00 T= 11710.07 K 2026-04-28 20:03:16,171 INFO - step #34 R -2316001.59 -1397644.00 -1218357.59 300000.00 T= 11560.53 K 2026-04-28 20:03:16,303 INFO - step #35 R -2313044.84 -1389077.76 -1223967.08 300000.00 T= 11510.68 K 2026-04-28 20:03:16,463 INFO - step #36 R -2336080.54 -1389416.82 -1246663.72 300000.00 T= 11410.98 K 2026-04-28 20:03:16,827 INFO - step #37 T -2313393.17 -1383050.72 -1230342.46 300000.00 T= 11062.05 K 2026-04-28 20:03:17,066 INFO - step #38 R -2290007.35 -1372230.13 -1217777.22 300000.00 T= 10862.66 K 2026-04-28 20:03:17,272 INFO - step #39 R -2277333.05 -1371703.28 -1205629.78 300000.00 T= 10713.12 K 2026-04-28 20:03:17,867 INFO - step #40 R -2279459.21 -1367252.24 -1212206.97 300000.00 T= 10613.42 K 2026-04-28 20:03:17,991 INFO - step #41 R -2267950.56 -1370949.29 -1197001.28 300000.00 T= 10563.58 K 2026-04-28 20:03:18,120 INFO - step #42 R -2266327.25 -1362901.01 -1203426.24 300000.00 T= 10513.73 K 2026-04-28 20:03:18,335 INFO - step #43 R -2251395.92 -1366378.84 -1185017.08 300000.00 T= 10364.19 K 2026-04-28 20:03:18,870 INFO - step #44 R -2269247.07 -1377879.28 -1191367.79 300000.00 T= 9766.02 K 2026-04-28 20:03:18,990 INFO - step #45 R -2102013.13 -1335176.49 -1166836.64 400000.00 T= 9716.17 K 2026-04-28 20:03:19,111 INFO - step #46 R -2274768.87 -1366969.54 -1207799.33 300000.00 T= 9666.32 K 2026-04-28 20:03:19,236 INFO - step #47 T -2230963.81 -1343512.21 -1187451.60 300000.00 T= 9616.47 K 2026-04-28 20:03:19,358 INFO - step #48 R -2152380.34 -1292210.39 -1160169.96 300000.00 T= 9566.63 K 2026-04-28 20:03:19,481 INFO - step #49 R -2198574.87 -1314222.91 -1184351.97 300000.00 T= 9516.78 K 2026-04-28 20:03:19,676 INFO - step #50 R -2158451.53 -1288602.21 -1169849.32 300000.00 T= 9367.24 K 2026-04-28 20:03:20,398 INFO - step #51 R -2192786.64 -1309527.18 -1183259.45 300000.00 T= 9267.54 K 2026-04-28 20:03:20,516 INFO - step #52 R -2252966.33 -1350585.73 -1202380.59 300000.00 T= 9217.69 K 2026-04-28 20:03:20,758 INFO - step #53 T -2238219.46 -1343965.45 -1194254.01 300000.00 T= 9018.31 K 2026-04-28 20:03:20,950 INFO - step #54 R -2102951.20 -1261226.44 -1141724.76 300000.00 T= 8868.76 K 2026-04-28 20:03:21,142 INFO - step #55 T -2279354.29 -1350493.47 -1228860.82 300000.00 T= 8719.22 K 2026-04-28 20:03:21,336 INFO - step #56 R -2322813.08 -1372847.64 -1249965.44 300000.00 T= 8569.68 K 2026-04-28 20:03:21,454 INFO - step #57 R -2307628.96 -1361759.98 -1245868.99 300000.00 T= 8519.83 K 2026-04-28 20:03:21,607 INFO - step #58 R -2338779.03 -1385600.39 -1253178.64 300000.00 T= 8420.14 K 2026-04-28 20:03:21,838 INFO - step #59 R -2323079.27 -1377634.61 -1245444.66 300000.00 T= 8220.75 K 2026-04-28 20:03:22,069 INFO - step #60 T -2162075.60 -1340669.99 -1221405.61 400000.00 T= 8021.36 K 2026-04-28 20:03:22,190 INFO - step #61 R -2165070.23 -1343664.61 -1221405.61 400000.00 T= 7971.51 K 2026-04-28 20:03:22,414 INFO - step #62 R -2107249.64 -1318452.90 -1188796.74 400000.00 T= 7821.97 K 2026-04-28 20:03:22,542 INFO - step #63 R -2084045.41 -1321374.89 -1162670.52 400000.00 T= 7772.12 K 2026-04-28 20:03:23,402 INFO - step #64 R -2087096.97 -1321973.74 -1165123.23 400000.00 T= 7722.27 K 2026-04-28 20:03:23,546 INFO - step #65 T -2424650.46 -1393522.77 -1231127.69 200000.00 T= 7672.42 K 2026-04-28 20:03:24,373 INFO - step #66 R -2390926.55 -1385732.58 -1205193.97 200000.00 T= 6675.47 K 2026-04-28 20:03:24,605 INFO - step #67 R -2390926.55 -1385732.58 -1205193.97 200000.00 T= 6575.78 K 2026-04-28 20:03:24,970 INFO - step #68 R -2427086.08 -1395958.39 -1231127.69 200000.00 T= 6276.69 K 2026-04-28 20:03:25,408 INFO - step #69 R -2444103.75 -1402637.53 -1241466.22 200000.00 T= 5828.07 K 2026-04-28 20:03:25,760 INFO - step #70 R -2458691.54 -1401700.15 -1256991.39 200000.00 T= 5479.14 K 2026-04-28 20:03:25,988 INFO - step #71 R -2462091.50 -1404011.32 -1258080.19 200000.00 T= 5279.75 K 2026-04-28 20:03:26,306 INFO - step #72 R -2447508.48 -1400378.56 -1247129.92 200000.00 T= 4980.66 K 2026-04-28 20:03:26,513 INFO - step #73 R -2458691.54 -1401700.15 -1256991.39 200000.00 T= 4831.12 K 2026-04-28 20:03:26,972 INFO - step #74 R -2442812.20 -1402098.26 -1240713.94 200000.00 T= 4332.64 K 2026-04-28 20:03:27,336 INFO - step #75 R -2432791.71 -1397505.01 -1235286.69 200000.00 T= 3983.71 K 2026-04-28 20:03:27,496 INFO - step #76 R -2433032.81 -1398620.19 -1234412.61 200000.00 T= 3884.02 K 2026-04-28 20:03:27,961 INFO - step #77 R -2430391.41 -1396542.33 -1233849.08 200000.00 T= 3385.54 K 2026-04-28 20:03:28,393 INFO - step #78 R -2473762.54 -1407707.08 -1266055.46 200000.00 T= 2936.92 K 2026-04-28 20:03:31,887 INFO - save short traj 2026-04-28 20:03:32,002 INFO - save best.pdb 2026-04-28 20:03:32,026 INFO - save plot e_step.png 2026-04-28 20:03:32,447 INFO - done