2026-07-26 23:16:04,542 INFO - start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 23:16:05,176 INFO - step #1 T -2239289.84 -2337917.89 -2201371.96 2300000.00 T= 15000.00 K 2026-07-26 23:16:09,715 INFO - step #2 T -2182208.30 -2339116.66 -2243091.64 2400000.00 T= 14411.80 K 2026-07-26 23:16:09,935 INFO - step #3 R -2410237.04 -2336966.20 -2173270.84 2100000.00 T= 14397.10 K 2026-07-26 23:16:12,443 INFO - step #4 R -2409583.43 -2336312.59 -2173270.84 2100000.00 T= 14073.59 K 2026-07-26 23:16:14,507 INFO - step #5 R -2405712.06 -2336825.93 -2168886.13 2100000.00 T= 13808.90 K 2026-07-26 23:16:37,376 INFO - step #6 R -2191449.88 -2341168.82 -2250281.06 2400000.00 T= 10853.19 K 2026-07-26 23:16:38,335 INFO - step #7 R -2207189.65 -2346243.61 -2160946.04 2300000.00 T= 10735.55 K 2026-07-26 23:16:40,086 INFO - step #8 T -2139423.73 -2239703.50 -2099720.23 2200000.00 T= 10514.98 K 2026-07-26 23:16:41,496 INFO - step #9 R -2143112.93 -2247701.03 -2095411.90 2200000.00 T= 10353.22 K 2026-07-26 23:16:43,482 INFO - step #10 R -2158542.74 -2246806.24 -2111736.50 2200000.00 T= 10103.24 K 2026-07-26 23:16:44,105 INFO - step #11 T -2323204.74 -2285597.12 -2137607.61 2100000.00 T= 10029.71 K 2026-07-26 23:16:45,065 INFO - step #12 R -2171807.32 -2268655.77 -2103151.54 2200000.00 T= 9912.07 K 2026-07-26 23:16:46,507 INFO - step #13 R -2095542.79 -2234943.09 -2060599.70 2200000.00 T= 9750.32 K 2026-07-26 23:16:46,799 INFO - step #14 T -2186651.74 -2276242.09 -2110409.64 2200000.00 T= 9720.91 K 2026-07-26 23:16:46,978 INFO - step #15 R -2258257.64 -2350982.66 -2107274.98 2200000.00 T= 9706.20 K 2026-07-26 23:16:52,357 INFO - step #16 R -2269773.08 -2349742.01 -2120031.06 2200000.00 T= 9029.77 K 2026-07-26 23:16:53,679 INFO - step #17 R -2521741.70 -2355016.05 -2166725.65 2000000.00 T= 8868.02 K 2026-07-26 23:16:54,803 INFO - step #18 R -2522695.48 -2366784.68 -2155910.80 2000000.00 T= 8735.67 K 2026-07-26 23:17:00,242 INFO - step #19 R -2547993.42 -2382076.75 -2165916.67 2000000.00 T= 8088.65 K 2026-07-26 23:17:09,248 INFO - step #20 R -2528082.75 -2363032.20 -2165050.55 2000000.00 T= 6956.37 K 2026-07-26 23:17:12,102 INFO - step #21 R -2536823.66 -2372836.75 -2163986.91 2000000.00 T= 6588.74 K 2026-07-26 23:17:16,044 INFO - step #22 R -2544399.31 -2378483.76 -2165915.55 2000000.00 T= 6118.18 K 2026-07-26 23:17:17,031 INFO - step #23 R -2539534.56 -2383275.70 -2156258.86 2000000.00 T= 6000.54 K 2026-07-26 23:17:17,665 INFO - step #24 R -2544165.54 -2383466.52 -2160699.02 2000000.00 T= 5927.02 K 2026-07-26 23:17:20,248 INFO - step #25 R -2530436.67 -2359615.69 -2170820.98 2000000.00 T= 5603.51 K 2026-07-26 23:17:25,824 INFO - step #26 T -2545364.15 -2371621.41 -2173742.73 2000000.00 T= 4927.08 K 2026-07-26 23:17:31,637 INFO - step #27 R -2546247.68 -2365643.24 -2180604.44 2000000.00 T= 4177.12 K 2026-07-26 23:17:32,818 INFO - step #28 R -2517983.05 -2355202.64 -2162780.41 2000000.00 T= 4030.07 K 2026-07-26 23:17:34,650 INFO - step #29 R -2520134.98 -2360883.05 -2159251.93 2000000.00 T= 3794.79 K 2026-07-26 23:17:36,482 INFO - step #30 R -2540461.99 -2374479.07 -2165982.93 2000000.00 T= 3603.63 K 2026-07-26 23:17:39,089 INFO - step #31 R -2561178.22 -2386080.66 -2175097.55 2000000.00 T= 3280.12 K 2026-07-26 23:17:41,855 INFO - step #32 R -2561178.22 -2386080.66 -2175097.55 2000000.00 T= 2927.20 K 2026-07-26 23:18:03,423 INFO - save short traj 2026-07-26 23:18:03,502 INFO - save best.pdb 2026-07-26 23:18:03,524 INFO - save plot e_step.png 2026-07-26 23:18:03,927 INFO - done 2026-07-26 23:18:04,467 INFO - start - parameters: File name /home/rpdock/web/media/jobs/64c6590c-39ff-461a-b324-72d5dc660b6f//ref_struc/na-prot_2538/na-prot_2538.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-26 23:18:05,349 INFO - step #1 T -2535936.75 -2329095.78 -2206840.97 2000000.00 T= 14970.59 K 2026-07-26 23:18:06,220 INFO - step #2 R -2545357.27 -2341025.38 -2204331.89 2000000.00 T= 14867.66 K 2026-07-26 23:18:09,851 INFO - step #3 T -2506503.83 -2378592.30 -2227911.53 2100000.00 T= 14411.80 K 2026-07-26 23:18:10,366 INFO - step #4 R -2355815.60 -2430765.29 -2225050.30 2300000.00 T= 14352.98 K 2026-07-26 23:18:11,328 INFO - step #5 R -2432778.12 -2397845.11 -2234933.01 2200000.00 T= 14235.34 K 2026-07-26 23:18:11,849 INFO - step #6 R -2556496.90 -2405307.20 -2251189.69 2100000.00 T= 14176.52 K 2026-07-26 23:18:21,326 INFO - step #7 R -2387718.81 -2376075.46 -2211643.35 2200000.00 T= 12970.71 K 2026-07-26 23:18:21,605 INFO - step #8 R -2159413.68 -2345379.97 -2214033.71 2400000.00 T= 12956.01 K 2026-07-26 23:18:21,781 INFO - step #9 R -2555376.43 -2404186.74 -2251189.69 2100000.00 T= 12941.30 K 2026-07-26 23:18:24,562 INFO - step #10 T -2446234.32 -2404941.24 -2241293.07 2200000.00 T= 12588.38 K 2026-07-26 23:18:25,529 INFO - step #11 R -2456287.16 -2406736.50 -2249550.66 2200000.00 T= 12470.74 K 2026-07-26 23:18:27,850 INFO - step #12 R -2422234.78 -2390186.27 -2232048.51 2200000.00 T= 12191.35 K 2026-07-26 23:18:32,902 INFO - step #13 R -2404179.52 -2382079.43 -2222100.09 2200000.00 T= 11544.33 K 2026-07-26 23:18:35,015 INFO - step #14 R -2498266.88 -2368368.96 -2229897.92 2100000.00 T= 11294.34 K 2026-07-26 23:18:36,093 INFO - step #15 R -2473224.91 -2362218.87 -2211006.04 2100000.00 T= 11162.00 K 2026-07-26 23:18:37,508 INFO - step #16 R -2594184.06 -2435939.23 -2258244.83 2100000.00 T= 10985.54 K 2026-07-26 23:18:50,652 INFO - step #17 R -2587011.84 -2432435.54 -2254576.30 2100000.00 T= 9294.46 K 2026-07-26 23:18:58,558 INFO - step #18 R -2556256.50 -2388237.65 -2268018.85 2100000.00 T= 8294.52 K 2026-07-26 23:18:59,878 INFO - step #19 T -2550770.63 -2199404.04 -2051366.59 1700000.00 T= 8132.77 K 2026-07-26 23:19:03,744 INFO - step #20 R -2516801.58 -2198890.77 -2017910.81 1700000.00 T= 7632.80 K 2026-07-26 23:19:05,113 INFO - step #21 R -2669512.48 -2224762.93 -2044749.55 1600000.00 T= 7456.34 K 2026-07-26 23:19:21,079 INFO - step #22 T -2633218.41 -2212075.18 -2021143.23 1600000.00 T= 5368.23 K 2026-07-26 23:19:21,365 INFO - step #23 R -2624409.41 -2203787.35 -2020622.06 1600000.00 T= 5338.82 K 2026-07-26 23:19:23,351 INFO - step #24 R -2625244.09 -2206442.88 -2018801.21 1600000.00 T= 5118.24 K 2026-07-26 23:19:27,782 INFO - step #25 R -2609578.19 -2201936.33 -2007641.86 1600000.00 T= 4544.75 K 2026-07-26 23:19:29,148 INFO - step #26 R -2584441.00 -2040033.96 -1944407.04 1400000.00 T= 4368.29 K 2026-07-26 23:19:31,268 INFO - step #27 R -2524927.01 -2120713.93 -2004213.08 1600000.00 T= 4088.89 K 2026-07-26 23:19:31,869 INFO - step #28 R -2590720.16 -2044814.65 -1945905.51 1400000.00 T= 4015.37 K 2026-07-26 23:19:32,845 INFO - step #29 R -2590036.59 -2044814.65 -1945221.95 1400000.00 T= 3927.14 K 2026-07-26 23:19:33,350 INFO - step #30 T -2830569.58 -2129401.03 -2001168.55 1300000.00 T= 3868.32 K 2026-07-26 23:19:34,077 INFO - step #31 R -2828200.31 -2126271.84 -2001928.46 1300000.00 T= 3780.09 K 2026-07-26 23:19:41,026 INFO - step #32 R -2849075.65 -2140163.01 -2008912.64 1300000.00 T= 2853.67 K 2026-07-26 23:19:43,024 INFO - step #33 R -2849075.65 -2140163.01 -2008912.64 1300000.00 T= 2588.98 K 2026-07-26 23:19:45,564 INFO - step #34 R -2849075.65 -2140163.01 -2008912.64 1300000.00 T= 2294.88 K 2026-07-26 23:19:55,531 INFO - step #35 R -2852633.18 -2141076.14 -2011557.04 1300000.00 T= 971.43 K 2026-07-26 23:19:57,232 INFO - step #36 T -2995636.68 -2154148.30 -2041488.38 1200000.00 T= 750.86 K 2026-07-26 23:19:58,596 INFO - step #37 R -2995331.06 -2153842.68 -2041488.38 1200000.00 T= 574.40 K 2026-07-26 23:20:01,174 INFO - save short traj 2026-07-26 23:20:01,294 INFO - save best.pdb 2026-07-26 23:20:01,317 INFO - save plot e_step.png 2026-07-26 23:20:01,747 INFO - done