2026-10-23 13:43:29,579 INFO - start - parameters: File name /home/rpdock/web/media/jobs/943c700a-eab8-4c6b-93e3-627f5187aa21//ref_struc/prot-na_10707/prot-na_10707.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 13:43:30,330 INFO - step #1 R -2385865.36 -1417727.74 -1268137.61 300000.00 T= 14800.61 K 2026-10-23 13:43:30,448 INFO - step #2 R -2434227.54 -1446589.80 -1287637.74 300000.00 T= 14750.76 K 2026-10-23 13:43:30,716 INFO - step #3 R -2342108.14 -1387040.02 -1255068.11 300000.00 T= 14501.53 K 2026-10-23 13:43:31,095 INFO - step #4 R -2363585.77 -1397957.39 -1265628.39 300000.00 T= 14202.44 K 2026-10-23 13:43:31,213 INFO - step #5 T -2095563.35 -1391620.99 -1203942.35 500000.00 T= 14152.59 K 2026-10-23 13:43:31,387 INFO - step #6 T -2129864.03 -1331589.97 -1198274.06 400000.00 T= 14052.90 K 2026-10-23 13:43:31,528 INFO - step #7 R -2090403.41 -1317725.20 -1172678.21 400000.00 T= 14003.05 K 2026-10-23 13:43:31,653 INFO - step #8 T -2318802.05 -1370319.68 -1248482.37 300000.00 T= 13953.20 K 2026-10-23 13:43:31,865 INFO - step #9 R -2312263.22 -1370319.68 -1241943.54 300000.00 T= 13903.36 K 2026-10-23 13:43:32,050 INFO - step #10 T -2300462.69 -1390300.38 -1210162.31 300000.00 T= 13853.51 K 2026-10-23 13:43:32,180 INFO - step #11 R -2295676.64 -1383056.25 -1212620.39 300000.00 T= 13803.66 K 2026-10-23 13:43:32,423 INFO - step #12 T -2294486.97 -1385897.07 -1208589.90 300000.00 T= 13604.27 K 2026-10-23 13:43:32,563 INFO - step #13 R -2296684.37 -1389822.99 -1206861.39 300000.00 T= 13554.42 K 2026-10-23 13:43:32,846 INFO - step #14 R -2390073.48 -1419301.68 -1270771.80 300000.00 T= 13504.58 K 2026-10-23 13:43:32,980 INFO - step #15 R -2370272.31 -1420389.18 -1249883.14 300000.00 T= 13454.73 K 2026-10-23 13:43:33,200 INFO - step #16 T -2113040.62 -1330232.96 -1182807.67 400000.00 T= 13305.19 K 2026-10-23 13:43:33,327 INFO - step #17 R -2117295.25 -1330780.17 -1186515.08 400000.00 T= 13255.34 K 2026-10-23 13:43:33,446 INFO - step #18 R -1849032.62 -1254129.46 -1094903.15 500000.00 T= 13205.49 K 2026-10-23 13:43:33,761 INFO - step #19 R -1847455.20 -1242327.55 -1105127.65 500000.00 T= 13155.64 K 2026-10-23 13:43:33,878 INFO - step #20 T -2186275.33 -1331814.85 -1154460.49 300000.00 T= 13105.80 K 2026-10-23 13:43:34,033 INFO - step #21 R -2230501.35 -1346313.54 -1184187.81 300000.00 T= 13055.95 K 2026-10-23 13:43:34,183 INFO - step #22 R -2182581.05 -1336927.69 -1145653.36 300000.00 T= 13006.10 K 2026-10-23 13:43:34,375 INFO - step #23 R -2205254.98 -1335710.36 -1169544.62 300000.00 T= 12856.56 K 2026-10-23 13:43:34,789 INFO - step #24 R -2262855.67 -1363014.57 -1199841.09 300000.00 T= 12756.86 K 2026-10-23 13:43:35,085 INFO - step #25 R -2257340.61 -1362066.35 -1195274.26 300000.00 T= 12507.63 K 2026-10-23 13:43:35,371 INFO - step #26 T -2145984.57 -1298370.20 -1147614.37 300000.00 T= 12258.39 K 2026-10-23 13:43:35,689 INFO - step #27 R -2141069.15 -1291424.13 -1149645.02 300000.00 T= 11959.31 K 2026-10-23 13:43:35,917 INFO - step #28 R -2142138.40 -1290989.73 -1151148.67 300000.00 T= 11759.92 K 2026-10-23 13:43:36,037 INFO - step #29 R -2154449.68 -1298749.37 -1155700.31 300000.00 T= 11710.07 K 2026-10-23 13:43:36,448 INFO - step #30 R -2157399.23 -1301085.74 -1156313.49 300000.00 T= 11261.44 K 2026-10-23 13:43:37,013 INFO - step #31 R -2154449.68 -1298749.37 -1155700.31 300000.00 T= 11062.05 K 2026-10-23 13:43:37,146 INFO - step #32 R -2155695.02 -1302430.76 -1153264.27 300000.00 T= 11012.20 K 2026-10-23 13:43:37,274 INFO - step #33 R -2134970.85 -1293084.63 -1141886.22 300000.00 T= 10962.36 K 2026-10-23 13:43:37,470 INFO - step #34 R -2135705.44 -1294012.09 -1141693.36 300000.00 T= 10812.81 K 2026-10-23 13:43:37,607 INFO - step #35 R -2146710.42 -1298601.08 -1148109.35 300000.00 T= 10762.97 K 2026-10-23 13:43:37,761 INFO - step #36 T -2168209.31 -1313145.85 -1155063.46 300000.00 T= 10663.27 K 2026-10-23 13:43:37,881 INFO - step #37 T -2139465.42 -1351046.92 -1188418.50 400000.00 T= 10613.42 K 2026-10-23 13:43:37,997 INFO - step #38 T -2072197.09 -1310644.53 -1161552.56 400000.00 T= 10563.58 K 2026-10-23 13:43:38,294 INFO - step #39 T -2238138.34 -1351654.24 -1186484.10 300000.00 T= 10314.34 K 2026-10-23 13:43:39,027 INFO - step #40 T -2097979.30 -1324714.80 -1173264.50 400000.00 T= 10015.25 K 2026-10-23 13:43:39,220 INFO - step #41 R -2090816.70 -1316887.12 -1173929.58 400000.00 T= 9865.71 K 2026-10-23 13:43:39,340 INFO - step #42 T -2303860.51 -1384994.52 -1218865.99 300000.00 T= 9815.86 K 2026-10-23 13:43:39,537 INFO - step #43 R -2292592.45 -1383703.79 -1208888.66 300000.00 T= 9666.32 K 2026-10-23 13:43:39,769 INFO - step #44 R -2297132.02 -1374797.87 -1222334.15 300000.00 T= 9466.93 K 2026-10-23 13:43:39,911 INFO - step #45 R -2340304.89 -1396240.75 -1244064.13 300000.00 T= 9417.08 K 2026-10-23 13:43:40,242 INFO - step #46 R -2312816.81 -1384492.29 -1228324.51 300000.00 T= 9118.00 K 2026-10-23 13:43:40,400 INFO - step #47 R -2322022.47 -1387424.66 -1234597.80 300000.00 T= 9018.31 K 2026-10-23 13:43:40,562 INFO - step #48 R -2337180.43 -1394776.34 -1242404.09 300000.00 T= 8918.61 K 2026-10-23 13:43:40,941 INFO - step #49 T -2422860.65 -1459855.62 -1263005.03 300000.00 T= 8519.83 K 2026-10-23 13:43:41,062 INFO - step #50 R -2413488.49 -1440491.83 -1272996.65 300000.00 T= 8469.98 K 2026-10-23 13:43:41,716 INFO - step #51 T -2484109.88 -1488599.78 -1295510.10 300000.00 T= 8420.14 K 2026-10-23 13:43:42,038 INFO - step #52 T -2527558.59 -1523179.13 -1304379.46 300000.00 T= 8121.05 K 2026-10-23 13:43:42,233 INFO - step #53 R -2673750.44 -1546619.08 -1327131.36 200000.00 T= 7971.51 K 2026-10-23 13:43:42,401 INFO - step #54 R -2652831.07 -1524402.60 -1328428.47 200000.00 T= 7871.81 K 2026-10-23 13:43:42,566 INFO - step #55 R -2667927.39 -1533535.33 -1334392.06 200000.00 T= 7772.12 K 2026-10-23 13:43:42,913 INFO - step #56 R -2630563.74 -1497927.85 -1332635.88 200000.00 T= 7423.19 K 2026-10-23 13:43:43,186 INFO - step #57 R -2458339.63 -1464668.83 -1293670.80 300000.00 T= 7173.95 K 2026-10-23 13:43:43,316 INFO - step #58 T -2628849.60 -1514940.18 -1313909.42 200000.00 T= 7124.10 K 2026-10-23 13:43:49,685 INFO - save short traj 2026-10-23 13:43:49,794 INFO - save best.pdb 2026-10-23 13:43:49,860 INFO - save plot e_step.png 2026-10-23 13:43:50,269 INFO - done 2026-10-23 13:43:51,198 INFO - start - parameters: File name /home/rpdock/web/media/jobs/943c700a-eab8-4c6b-93e3-627f5187aa21//ref_struc/prot-na_10707/prot-na_10707.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 13:43:51,661 INFO - step #1 R -2329723.69 -1393049.78 -1236673.91 300000.00 T= 15000.00 K 2026-10-23 13:43:51,817 INFO - step #2 R -2358493.55 -1408568.55 -1249925.00 300000.00 T= 14900.31 K 2026-10-23 13:43:52,010 INFO - step #3 R -2314339.04 -1386392.87 -1227946.17 300000.00 T= 14750.76 K 2026-10-23 13:43:52,179 INFO - step #4 R -2317992.96 -1386392.87 -1231600.09 300000.00 T= 14700.92 K 2026-10-23 13:43:52,296 INFO - step #5 R -2313704.74 -1386412.43 -1227292.31 300000.00 T= 14651.07 K 2026-10-23 13:43:52,673 INFO - step #6 R -2315279.66 -1386973.20 -1228306.46 300000.00 T= 14252.29 K 2026-10-23 13:43:52,940 INFO - step #7 R -2344410.20 -1401257.10 -1243153.10 300000.00 T= 14003.05 K 2026-10-23 13:43:53,058 INFO - step #8 T -2287913.31 -1431037.93 -1256875.38 400000.00 T= 13953.20 K 2026-10-23 13:43:53,268 INFO - step #9 R -2197180.63 -1376836.99 -1220343.64 400000.00 T= 13903.36 K 2026-10-23 13:43:53,494 INFO - step #10 T -2255408.56 -1400468.09 -1254940.47 400000.00 T= 13703.97 K 2026-10-23 13:43:53,650 INFO - step #11 R -2241397.25 -1399717.18 -1241680.07 400000.00 T= 13604.27 K 2026-10-23 13:43:53,767 INFO - step #12 R -2281667.87 -1432781.10 -1248886.77 400000.00 T= 13554.42 K 2026-10-23 13:43:53,922 INFO - step #13 R -2266988.99 -1429097.68 -1237891.31 400000.00 T= 13454.73 K 2026-10-23 13:43:54,186 INFO - step #14 R -2219055.70 -1403301.90 -1215753.80 400000.00 T= 13404.88 K 2026-10-23 13:43:54,381 INFO - step #15 R -2408385.86 -1449087.41 -1259298.45 300000.00 T= 13255.34 K 2026-10-23 13:43:54,499 INFO - step #16 R -2251051.72 -1416326.70 -1234725.02 400000.00 T= 13205.49 K 2026-10-23 13:43:54,655 INFO - step #17 R -2213546.07 -1399197.76 -1214348.31 400000.00 T= 13105.80 K 2026-10-23 13:43:54,776 INFO - step #18 R -2398665.82 -1441288.27 -1257377.55 300000.00 T= 13055.95 K 2026-10-23 13:43:55,134 INFO - step #19 R -2389891.80 -1442349.67 -1247542.13 300000.00 T= 12956.25 K 2026-10-23 13:43:55,292 INFO - step #20 R -2400707.15 -1442053.38 -1258653.77 300000.00 T= 12856.56 K 2026-10-23 13:43:55,415 INFO - step #21 R -2409567.94 -1450141.97 -1259425.97 300000.00 T= 12806.71 K 2026-10-23 13:43:55,535 INFO - step #22 R -2395228.79 -1442336.62 -1252892.17 300000.00 T= 12756.86 K 2026-10-23 13:43:55,651 INFO - step #23 T -2161707.56 -1363224.79 -1198482.77 400000.00 T= 12707.02 K 2026-10-23 13:43:56,023 INFO - step #24 R -2363328.89 -1413155.33 -1250173.56 300000.00 T= 12657.17 K 2026-10-23 13:43:56,175 INFO - step #25 R -2337204.52 -1399223.44 -1237981.09 300000.00 T= 12557.47 K 2026-10-23 13:43:56,370 INFO - step #26 R -2338969.65 -1405059.83 -1233909.82 300000.00 T= 12407.93 K 2026-10-23 13:43:56,487 INFO - step #27 R -2339922.20 -1408418.04 -1231504.16 300000.00 T= 12358.08 K 2026-10-23 13:43:56,678 INFO - step #28 R -2327378.64 -1401789.89 -1225588.75 300000.00 T= 12208.54 K 2026-10-23 13:43:56,943 INFO - step #29 R -2345368.28 -1409760.04 -1235608.24 300000.00 T= 11959.31 K 2026-10-23 13:43:57,392 INFO - step #30 R -2369357.15 -1424710.73 -1244646.43 300000.00 T= 11460.83 K 2026-10-23 13:43:57,983 INFO - step #31 R -2373214.32 -1408361.36 -1264852.96 300000.00 T= 11211.59 K 2026-10-23 13:43:58,103 INFO - step #32 R -2369319.17 -1420945.33 -1248373.84 300000.00 T= 11161.75 K 2026-10-23 13:43:58,228 INFO - step #33 R -2395517.10 -1424419.74 -1271097.36 300000.00 T= 11111.90 K 2026-10-23 13:43:58,497 INFO - step #34 R -2344830.48 -1410757.49 -1234072.99 300000.00 T= 10862.66 K 2026-10-23 13:43:58,618 INFO - step #35 R -2369319.17 -1420945.33 -1248373.84 300000.00 T= 10812.81 K 2026-10-23 13:43:58,737 INFO - step #36 T -2437089.51 -1451673.47 -1285416.04 300000.00 T= 10762.97 K 2026-10-23 13:43:58,856 INFO - step #37 R -2466566.38 -1476036.51 -1290529.88 300000.00 T= 10713.12 K 2026-10-23 13:43:59,088 INFO - step #38 R -2462274.76 -1474470.53 -1287804.22 300000.00 T= 10513.73 K 2026-10-23 13:43:59,207 INFO - step #39 R -2469826.26 -1480951.44 -1288874.83 300000.00 T= 10463.88 K 2026-10-23 13:43:59,814 INFO - step #40 R -2464336.32 -1473806.44 -1290529.88 300000.00 T= 10314.34 K 2026-10-23 13:44:00,043 INFO - step #41 R -2408018.74 -1444935.99 -1263082.75 300000.00 T= 10114.95 K 2026-10-23 13:44:00,199 INFO - step #42 R -2422632.60 -1447406.83 -1275225.77 300000.00 T= 10015.25 K 2026-10-23 13:44:00,392 INFO - step #43 R -2370764.29 -1428000.74 -1242763.55 300000.00 T= 9865.71 K 2026-10-23 13:44:00,550 INFO - step #44 R -2425664.78 -1454161.68 -1271503.10 300000.00 T= 9766.02 K 2026-10-23 13:44:00,786 INFO - step #45 T -2186937.27 -1361072.20 -1225865.06 400000.00 T= 9566.63 K 2026-10-23 13:44:00,977 INFO - step #46 T -1991611.63 -1340900.56 -1150711.06 500000.00 T= 9417.08 K 2026-10-23 13:44:01,138 INFO - step #47 R -2001553.21 -1346440.73 -1155112.48 500000.00 T= 9317.39 K 2026-10-23 13:44:01,332 INFO - step #48 T -2368333.13 -1403387.22 -1264945.91 300000.00 T= 9167.85 K 2026-10-23 13:44:01,487 INFO - step #49 R -2378590.16 -1416082.56 -1262507.59 300000.00 T= 9068.15 K 2026-10-23 13:44:01,676 INFO - step #50 R -2395364.58 -1432102.02 -1263262.56 300000.00 T= 8918.61 K 2026-10-23 13:44:02,434 INFO - step #51 R -2396863.88 -1432102.02 -1264761.86 300000.00 T= 8719.22 K 2026-10-23 13:44:02,554 INFO - step #52 R -2396863.88 -1432102.02 -1264761.86 300000.00 T= 8669.37 K 2026-10-23 13:44:02,673 INFO - step #53 R -2423453.85 -1430565.71 -1292888.14 300000.00 T= 8619.53 K 2026-10-23 13:44:02,790 INFO - step #54 R -2396259.07 -1431497.21 -1264761.86 300000.00 T= 8569.68 K 2026-10-23 13:44:03,021 INFO - step #55 R -2418956.97 -1430628.82 -1288328.15 300000.00 T= 8370.29 K 2026-10-23 13:44:03,218 INFO - step #56 R -2373819.26 -1406399.68 -1267419.58 300000.00 T= 8220.75 K 2026-10-23 13:44:03,382 INFO - step #57 R -2359026.78 -1401927.48 -1257099.30 300000.00 T= 8121.05 K 2026-10-23 13:44:03,538 INFO - step #58 R -2407782.83 -1423569.28 -1284213.55 300000.00 T= 8021.36 K 2026-10-23 13:44:03,700 INFO - step #59 R -2409913.65 -1436634.43 -1273279.22 300000.00 T= 7921.66 K 2026-10-23 13:44:04,203 INFO - step #60 T -2411506.56 -1459804.93 -1251701.64 300000.00 T= 7373.34 K 2026-10-23 13:44:04,473 INFO - step #61 R -2394281.34 -1447517.66 -1246763.68 300000.00 T= 7124.10 K 2026-10-23 13:44:04,592 INFO - step #62 R -2395068.80 -1445873.21 -1249195.59 300000.00 T= 7074.25 K 2026-10-23 13:44:04,713 INFO - step #63 R -2472345.54 -1484409.11 -1287936.43 300000.00 T= 7024.41 K 2026-10-23 13:44:05,761 INFO - step #64 R -2518862.50 -1510321.89 -1308540.60 300000.00 T= 6625.63 K 2026-10-23 13:44:05,930 INFO - step #65 R -2514653.68 -1507722.08 -1306931.59 300000.00 T= 6525.93 K 2026-10-23 13:44:06,088 INFO - step #66 R -2589965.94 -1488495.57 -1301470.38 200000.00 T= 6426.24 K 2026-10-23 13:44:06,246 INFO - step #67 R -2442601.93 -1466370.57 -1276231.36 300000.00 T= 6326.54 K 2026-10-23 13:44:06,406 INFO - step #68 R -2530071.20 -1516344.21 -1313726.99 300000.00 T= 6226.85 K 2026-10-23 13:44:06,680 INFO - step #69 R -2509865.51 -1506581.53 -1303283.98 300000.00 T= 5977.61 K 2026-10-23 13:44:06,883 INFO - step #70 R -2505768.60 -1504633.08 -1301135.52 300000.00 T= 5828.07 K 2026-10-23 13:44:07,197 INFO - step #71 R -2409237.69 -1446893.59 -1262344.10 300000.00 T= 5528.98 K 2026-10-23 13:44:07,581 INFO - step #72 R -2404731.26 -1451059.70 -1253671.56 300000.00 T= 5130.20 K 2026-10-23 13:44:08,108 INFO - step #73 R -2578806.28 -1492449.29 -1286356.99 200000.00 T= 4532.03 K 2026-10-23 13:44:08,268 INFO - step #74 R -2560724.45 -1488685.16 -1272039.29 200000.00 T= 4432.34 K 2026-10-23 13:44:08,689 INFO - step #75 R -2555250.04 -1481642.60 -1273607.44 200000.00 T= 3983.71 K 2026-10-23 13:44:09,308 INFO - step #76 R -2559399.10 -1487390.67 -1272008.43 200000.00 T= 3285.85 K 2026-10-23 13:44:09,740 INFO - step #77 R -2570103.59 -1492385.81 -1277717.78 200000.00 T= 2837.22 K 2026-10-23 13:44:09,975 INFO - step #78 R -2565587.48 -1488804.83 -1276782.64 200000.00 T= 2637.83 K 2026-10-23 13:44:10,290 INFO - step #79 R -2562391.89 -1485609.24 -1276782.64 200000.00 T= 2338.75 K 2026-10-23 13:44:13,335 INFO - save short traj 2026-10-23 13:44:14,288 INFO - save best.pdb 2026-10-23 13:44:14,311 INFO - save plot e_step.png 2026-10-23 13:44:14,733 INFO - done