2026-05-23 02:34:31,693 INFO - start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-05-23 02:34:32,481 INFO - step #1 T -1967647.33 -2617881.10 -2349766.23 3000000.00 T= 15000.00 K 2026-05-23 02:34:32,691 INFO - step #2 R -2384022.18 -2628826.07 -2355196.11 2600000.00 T= 14985.30 K 2026-05-23 02:34:33,219 INFO - step #3 R -2519305.87 -2665376.46 -2453929.41 2600000.00 T= 14941.18 K 2026-05-23 02:34:33,432 INFO - step #4 T -2564304.18 -2671552.64 -2392751.54 2500000.00 T= 14926.48 K 2026-05-23 02:34:33,649 INFO - step #5 R -2568534.24 -2671885.80 -2396648.44 2500000.00 T= 14911.77 K 2026-05-23 02:34:34,336 INFO - step #6 T -2391982.36 -2357094.01 -2134888.35 2100000.00 T= 14852.95 K 2026-05-23 02:34:35,238 INFO - step #7 T -2478822.49 -2522229.83 -2256592.66 2300000.00 T= 14764.72 K 2026-05-23 02:34:35,444 INFO - step #8 R -2535566.88 -2499298.86 -2236268.02 2200000.00 T= 14750.02 K 2026-05-23 02:34:35,797 INFO - 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save plot e_step.png 2026-05-23 02:37:10,976 INFO - done 2026-05-23 02:37:11,853 INFO - start - parameters: File name /home/rpdock/web/media/jobs/d013c7ca-f2a8-4f9e-896a-80f204c15f16//ref_struc/prot-na_4400/prot-na_4400.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-05-23 02:37:12,829 INFO - step #1 R -2553206.46 -2308596.44 -2144610.02 1900000.00 T= 14970.59 K 2026-05-23 02:37:13,030 INFO - step #2 R -2693344.28 -2478217.48 -2315126.80 2100000.00 T= 14955.89 K 2026-05-23 02:37:13,230 INFO - step #3 R -2887605.66 -2242426.04 -2045179.62 1400000.00 T= 14941.18 K 2026-05-23 02:37:13,565 INFO - step #4 R -2850341.37 -2220937.66 -2029403.71 1400000.00 T= 14911.77 K 2026-05-23 02:37:13,907 INFO - step #5 R -2897445.09 -2251222.22 -2046222.87 1400000.00 T= 14882.36 K 2026-05-23 02:37:14,158 INFO - step #6 R -2833422.01 -2210962.58 -2022459.43 1400000.00 T= 14867.66 K 2026-05-23 02:37:14,359 INFO - step #7 R -2778190.12 -2234937.96 -2043252.16 1500000.00 T= 14852.95 K 2026-05-23 02:37:14,563 INFO - 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step #68 T -2996627.37 -2107088.92 -1989538.44 1100000.00 T= 6971.07 K 2026-05-23 02:38:35,891 INFO - step #69 R -2999538.33 -2108833.15 -1990705.18 1100000.00 T= 6926.96 K 2026-05-23 02:38:36,494 INFO - step #70 T -3072495.59 -2145462.34 -2027033.24 1100000.00 T= 6868.14 K 2026-05-23 02:38:37,379 INFO - step #71 R -2983412.61 -2072787.59 -2010625.02 1100000.00 T= 6779.91 K 2026-05-23 02:38:38,130 INFO - step #72 T -2990944.98 -2089677.28 -2001267.71 1100000.00 T= 6706.38 K 2026-05-23 02:38:39,012 INFO - step #73 R -3075311.14 -2082839.61 -1992471.53 1000000.00 T= 6618.15 K 2026-05-23 02:38:39,348 INFO - step #74 R -3111510.52 -2101811.68 -2009698.84 1000000.00 T= 6588.74 K 2026-05-23 02:38:43,129 INFO - step #75 T -3224226.20 -2166663.79 -2057562.41 1000000.00 T= 6191.71 K 2026-05-23 02:38:45,253 INFO - step #76 R -3251838.82 -2181111.57 -2070727.25 1000000.00 T= 5971.13 K 2026-05-23 02:38:46,960 INFO - step #77 R -3196915.61 -2157178.57 -2039737.05 1000000.00 T= 5794.67 K 2026-05-23 02:38:47,579 INFO - step #78 R -3254832.70 -2185402.38 -2069430.32 1000000.00 T= 5735.85 K 2026-05-23 02:38:54,085 INFO - step #79 T -3257448.99 -2168293.06 -2089155.93 1000000.00 T= 5147.65 K 2026-05-23 02:38:58,384 INFO - step #80 R -3201492.02 -2141252.46 -2060239.55 1000000.00 T= 4706.50 K 2026-05-23 02:38:59,145 INFO - step #81 R -3195726.07 -2134906.99 -2060819.08 1000000.00 T= 4632.98 K 2026-05-23 02:39:02,048 INFO - step #82 R -3216951.85 -2152203.48 -2064748.37 1000000.00 T= 4338.88 K 2026-05-23 02:39:02,868 INFO - step #83 R -3224154.00 -2166476.83 -2057677.17 1000000.00 T= 4265.35 K 2026-05-23 02:39:03,368 INFO - step #84 R -3217202.84 -2163126.96 -2054075.88 1000000.00 T= 4221.24 K 2026-05-23 02:39:03,571 INFO - step #85 R -3270101.49 -2189877.12 -2080224.37 1000000.00 T= 4206.53 K 2026-05-23 02:39:10,813 INFO - step #86 R -3270169.03 -2189524.09 -2080644.95 1000000.00 T= 3456.58 K 2026-05-23 02:39:14,669 INFO - step #87 R -3242190.94 -2170419.61 -2071771.33 1000000.00 T= 3059.54 K 2026-05-23 02:39:21,162 INFO - step #88 R -3257039.90 -2188308.98 -2068730.92 1000000.00 T= 2383.11 K 2026-05-23 02:39:36,103 INFO - step #89 R -3251374.92 -2181401.11 -2069973.81 1000000.00 T= 824.38 K 2026-05-23 02:39:42,293 INFO - save short traj 2026-05-23 02:39:42,380 INFO - save best.pdb 2026-05-23 02:39:42,404 INFO - save plot e_step.png 2026-05-23 02:39:42,833 INFO - done