2026-09-28 09:29:46,079 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c7e459d9-fc7f-44b3-8e8b-7bcaf29aa093//ref_struc/prot-na_2977/prot-na_2977.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 09:29:47,345 INFO - step #1 R -2578689.75 -1837250.73 -1541439.02 800000.00 T= 15000.00 K 2026-09-28 09:29:47,750 INFO - step #2 T -2676030.06 -1667657.11 -1408372.95 400000.00 T= 14950.15 K 2026-09-28 09:29:48,094 INFO - step #3 T -2788111.10 -1718570.44 -1469540.67 400000.00 T= 14900.31 K 2026-09-28 09:29:48,440 INFO - step #4 R -2791666.72 -1741209.29 -1450457.43 400000.00 T= 14850.46 K 2026-09-28 09:29:49,143 INFO - step #5 T -2675122.60 -1572688.53 -1302434.07 200000.00 T= 14750.76 K 2026-09-28 09:29:49,506 INFO - step #6 R -2692291.61 -1600434.24 -1291857.37 200000.00 T= 14700.92 K 2026-09-28 09:29:49,891 INFO - step #7 R -2663205.62 -1569175.33 -1294030.29 200000.00 T= 14651.07 K 2026-09-28 09:29:50,779 INFO - step #8 T -2807696.57 -1714868.26 -1392828.31 300000.00 T= 14501.53 K 2026-09-28 09:29:51,146 INFO - step #9 R -2879113.93 -1700038.95 -1379074.98 200000.00 T= 14451.68 K 2026-09-28 09:29:52,713 INFO - step #10 R -2805673.26 -1716573.75 -1389099.50 300000.00 T= 14152.59 K 2026-09-28 09:29:53,454 INFO - step #11 R -2789641.96 -1704156.62 -1385485.34 300000.00 T= 14003.05 K 2026-09-28 09:29:53,832 INFO - step #12 R -2845991.60 -1682191.44 -1363800.17 200000.00 T= 13953.20 K 2026-09-28 09:29:54,462 INFO - step #13 R -2854150.54 -1686694.14 -1367456.40 200000.00 T= 13853.51 K 2026-09-28 09:29:55,554 INFO - step #14 T -2716149.12 -1606717.11 -1309432.01 200000.00 T= 13703.97 K 2026-09-28 09:29:56,718 INFO - step #15 R -2789522.22 -1583014.34 -1306507.88 100000.00 T= 13454.73 K 2026-09-28 09:29:57,482 INFO - step #16 R -3043323.18 -1722238.43 -1421084.75 100000.00 T= 13305.19 K 2026-09-28 09:29:59,024 INFO - step #17 R -2904625.56 -1702652.62 -1401972.94 200000.00 T= 12956.25 K 2026-09-28 09:29:59,913 INFO - step #18 R -2900787.01 -1698763.80 -1402023.21 200000.00 T= 12856.56 K 2026-09-28 09:30:00,459 INFO - step #19 T -2865714.57 -1676890.36 -1388824.21 200000.00 T= 12756.86 K 2026-09-28 09:30:01,419 INFO - step #20 T -2943656.97 -1776052.41 -1467604.56 300000.00 T= 12557.47 K 2026-09-28 09:30:02,413 INFO - step #21 T -3004838.31 -1746954.84 -1457883.47 200000.00 T= 12358.08 K 2026-09-28 09:30:04,591 INFO - step #22 R -2722458.69 -1666568.36 -1355890.33 300000.00 T= 11859.61 K 2026-09-28 09:30:05,934 INFO - step #23 R -2714075.46 -1603173.22 -1310902.24 200000.00 T= 11660.22 K 2026-09-28 09:30:06,490 INFO - step #24 T -2761571.21 -1633002.58 -1328568.63 200000.00 T= 11560.53 K 2026-09-28 09:30:07,250 INFO - step #25 T -2976467.74 -1735773.41 -1440694.33 200000.00 T= 11410.98 K 2026-09-28 09:30:08,006 INFO - step #26 R -2772129.87 -1628150.49 -1443979.38 300000.00 T= 11261.44 K 2026-09-28 09:30:08,365 INFO - step #27 R -2689301.84 -1593669.21 -1295632.64 200000.00 T= 11211.59 K 2026-09-28 09:30:08,713 INFO - step #28 T -2509456.66 -1511561.21 -1197895.45 200000.00 T= 11161.75 K 2026-09-28 09:30:10,198 INFO - step #29 R -3007153.52 -1638932.31 -1368221.21 0.00 T= 10962.36 K 2026-09-28 09:30:15,966 INFO - step #30 R -3008320.28 -1640176.77 -1368143.51 0.00 T= 9566.63 K 2026-09-28 09:30:21,366 INFO - step #31 R -3012590.73 -1640231.73 -1372359.00 0.00 T= 8270.59 K 2026-09-28 09:30:29,462 INFO - step #32 R -3012617.97 -1639894.32 -1372723.66 0.00 T= 6326.54 K 2026-09-28 09:30:31,654 INFO - step #33 T -2915939.41 -1685852.14 -1430087.27 200000.00 T= 5828.07 K 2026-09-28 09:30:32,033 INFO - step #34 R -2950582.75 -1774068.25 -1476514.50 300000.00 T= 5778.22 K 2026-09-28 09:30:35,193 INFO - step #35 R -2973637.86 -1786118.44 -1487519.42 300000.00 T= 5030.51 K 2026-09-28 09:30:36,220 INFO - step #36 R -2963830.53 -1778809.83 -1485020.70 300000.00 T= 4980.66 K 2026-09-28 09:30:38,227 INFO - step #37 R -2987322.83 -1788955.77 -1498367.05 300000.00 T= 4532.03 K 2026-09-28 09:30:38,595 INFO - step #38 T -2942674.37 -1714577.35 -1528097.02 300000.00 T= 4482.19 K 2026-09-28 09:30:39,764 INFO - step #39 R -2959614.28 -1722503.62 -1537110.66 300000.00 T= 4232.95 K 2026-09-28 09:30:40,520 INFO - step #40 T -3230864.71 -1882656.79 -1648207.92 300000.00 T= 4083.41 K 2026-09-28 09:30:42,518 INFO - step #41 R -3264392.41 -1895605.24 -1668787.17 300000.00 T= 3634.78 K 2026-09-28 09:30:57,958 INFO - save short traj 2026-09-28 09:30:58,234 INFO - save best.pdb 2026-09-28 09:30:58,336 INFO - save plot e_step.png 2026-09-28 09:30:58,852 INFO - done 2026-09-28 09:30:59,940 INFO - start - parameters: File name /home/rpdock/web/media/jobs/c7e459d9-fc7f-44b3-8e8b-7bcaf29aa093//ref_struc/prot-na_2977/prot-na_2977.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-09-28 09:31:01,076 INFO - step #1 R -2765967.49 -1783082.40 -1482885.09 500000.00 T= 15000.00 K 2026-09-28 09:31:01,939 INFO - step #2 R -2782823.88 -1793414.51 -1489409.37 500000.00 T= 14850.46 K 2026-09-28 09:31:03,123 INFO - step #3 R -2697784.87 -1882745.38 -1615039.49 800000.00 T= 14601.22 K 2026-09-28 09:31:03,682 INFO - step #4 R -3056103.75 -1908256.99 -1647846.76 500000.00 T= 14501.53 K 2026-09-28 09:31:04,527 INFO - step #5 T -3206621.12 -2008792.47 -1797828.65 600000.00 T= 14351.98 K 2026-09-28 09:31:07,571 INFO - step #6 R -3055481.24 -1992362.92 -1763118.32 700000.00 T= 13654.12 K 2026-09-28 09:31:08,281 INFO - step #7 R -3039908.18 -1985751.42 -1754156.76 700000.00 T= 13554.42 K 2026-09-28 09:31:08,830 INFO - step #8 R -3225635.46 -2022680.37 -1802955.08 600000.00 T= 13454.73 K 2026-09-28 09:31:09,186 INFO - step #9 R -3225635.46 -2022680.37 -1802955.08 600000.00 T= 13404.88 K 2026-09-28 09:31:10,125 INFO - step #10 T -3212702.31 -2019213.83 -1793488.48 600000.00 T= 13255.34 K 2026-09-28 09:31:13,707 INFO - step #11 R -3232191.38 -2041248.46 -1790942.92 600000.00 T= 12407.93 K 2026-09-28 09:31:16,474 INFO - step #12 R -3194125.76 -2012980.77 -1781144.98 600000.00 T= 11759.92 K 2026-09-28 09:31:19,671 INFO - step #13 T -3216538.35 -1926356.02 -1690182.33 400000.00 T= 11062.05 K 2026-09-28 09:31:20,823 INFO - step #14 R -3243630.65 -1939635.16 -1703995.49 400000.00 T= 10812.81 K 2026-09-28 09:31:21,170 INFO - step #15 R -3229952.45 -1933544.13 -1696408.32 400000.00 T= 10762.97 K 2026-09-28 09:31:24,935 INFO - step #16 T -3103278.81 -1873187.51 -1630091.30 400000.00 T= 9865.71 K 2026-09-28 09:31:28,649 INFO - step #17 R -3116517.82 -1878696.16 -1637821.67 400000.00 T= 9068.15 K 2026-09-28 09:31:28,993 INFO - step #18 T -3103926.96 -1880960.26 -1622966.71 400000.00 T= 9018.31 K 2026-09-28 09:31:29,954 INFO - step #19 R -3107412.08 -1885888.52 -1621523.55 400000.00 T= 8818.92 K 2026-09-28 09:31:32,542 INFO - step #20 T -3092416.13 -1926507.68 -1665908.45 500000.00 T= 8220.75 K 2026-09-28 09:31:34,731 INFO - step #21 T -3128602.54 -1934952.52 -1693650.02 500000.00 T= 7722.27 K 2026-09-28 09:31:36,289 INFO - step #22 R -3134313.03 -1977359.74 -1756953.29 600000.00 T= 7473.03 K 2026-09-28 09:31:43,917 INFO - step #23 R -3120413.84 -1975095.53 -1745318.31 600000.00 T= 5678.53 K 2026-09-28 09:31:46,919 INFO - step #24 R -3137851.30 -1990427.03 -1747424.27 600000.00 T= 4980.66 K 2026-09-28 09:31:49,116 INFO - step #25 R -3137883.17 -1993161.89 -1744721.28 600000.00 T= 4482.19 K 2026-09-28 09:31:50,064 INFO - step #26 R -3128053.76 -1976282.33 -1751771.44 600000.00 T= 4282.80 K 2026-09-28 09:31:52,633 INFO - step #27 R -3128466.26 -1969980.09 -1758486.18 600000.00 T= 3834.17 K 2026-09-28 09:31:56,059 INFO - step #28 R -3156313.14 -1987379.64 -1768933.50 600000.00 T= 3036.61 K 2026-09-28 09:31:58,050 INFO - step #29 T -3145315.72 -1853448.76 -1591866.96 300000.00 T= 2587.98 K 2026-09-28 09:32:08,339 INFO - save short traj 2026-09-28 09:32:08,520 INFO - save best.pdb 2026-09-28 09:32:08,545 INFO - save plot e_step.png 2026-09-28 09:32:08,952 INFO - done