2026-04-28 18:06:13,869 INFO - start - parameters: File name /home/rpdock/web/media/jobs/12967bbf-65b9-49e9-b7a4-7793b1f8a860//ref_struc/na-prot_798/na-prot_798.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 18:06:14,605 INFO - step #1 R -2702958.60 -2184585.75 -2118372.85 1600000.00 T= 15000.00 K 2026-04-28 18:06:14,968 INFO - step #2 R -2692543.41 -2185746.35 -2106797.07 1600000.00 T= 14970.59 K 2026-04-28 18:06:15,626 INFO - step #3 R -2764307.93 -2353628.86 -2310679.07 1900000.00 T= 14911.77 K 2026-04-28 18:06:17,354 INFO - step #4 R -2837622.85 -2386435.94 -2351186.91 1900000.00 T= 14750.02 K 2026-04-28 18:06:17,777 INFO - step #5 R -2920201.81 -2281072.25 -2239129.57 1600000.00 T= 14720.61 K 2026-04-28 18:06:18,145 INFO - step #6 R -2909203.15 -2280644.91 -2228558.25 1600000.00 T= 14691.20 K 2026-04-28 18:06:18,985 INFO - step #7 R -3099989.53 -2143950.48 -2056039.05 1100000.00 T= 14617.67 K 2026-04-28 18:06:26,496 INFO - step #8 R -3001074.39 -2321077.43 -2279996.96 1600000.00 T= 13897.13 K 2026-04-28 18:06:26,876 INFO - step #9 R -3036535.42 -2345205.38 -2291330.05 1600000.00 T= 13867.72 K 2026-04-28 18:06:27,098 INFO - step #10 R -3036535.42 -2345205.38 -2291330.05 1600000.00 T= 13853.01 K 2026-04-28 18:06:27,906 INFO - step #11 R -3032692.13 -2299428.05 -2233264.08 1500000.00 T= 13794.19 K 2026-04-28 18:06:29,496 INFO - step #12 R -3002633.49 -2284256.60 -2218376.89 1500000.00 T= 13647.14 K 2026-04-28 18:06:30,473 INFO - step #13 R -3027502.91 -2341572.64 -2285930.27 1600000.00 T= 13558.91 K 2026-04-28 18:06:30,695 INFO - step #14 R -3013434.16 -2334919.94 -2278514.21 1600000.00 T= 13544.21 K 2026-04-28 18:06:33,176 INFO - step #15 R -3025389.24 -2339458.97 -2285930.27 1600000.00 T= 13323.63 K 2026-04-28 18:06:33,398 INFO - step #16 R -3023926.42 -2343927.07 -2279999.35 1600000.00 T= 13308.93 K 2026-04-28 18:06:36,942 INFO - step #17 R -2983776.93 -2371697.83 -2312079.11 1700000.00 T= 12970.71 K 2026-04-28 18:06:39,065 INFO - step #18 R -3018893.42 -2282625.96 -2236267.46 1500000.00 T= 12794.25 K 2026-04-28 18:06:42,135 INFO - step #19 R -3041356.70 -2297220.23 -2244136.47 1500000.00 T= 12500.15 K 2026-04-28 18:06:42,956 INFO - step #20 R -3046575.16 -2303104.79 -2243470.37 1500000.00 T= 12426.63 K 2026-04-28 18:06:45,110 INFO - step #21 T -3026591.70 -2300774.35 -2225817.35 1500000.00 T= 12220.76 K 2026-04-28 18:06:48,742 INFO - step #22 T -3110624.46 -2398904.40 -2311720.07 1600000.00 T= 11897.25 K 2026-04-28 18:06:50,957 INFO - step #23 R -3053687.88 -2366029.60 -2287658.28 1600000.00 T= 11691.38 K 2026-04-28 18:06:53,289 INFO - step #24 R -3274787.12 -2428580.19 -2346206.93 1500000.00 T= 11470.80 K 2026-04-28 18:07:27,485 INFO - step #25 R -3242856.58 -2416043.63 -2326812.95 1500000.00 T= 8309.23 K 2026-04-28 18:07:55,680 INFO - step #26 R -3249925.24 -2424573.91 -2325351.33 1500000.00 T= 5721.15 K 2026-04-28 18:07:59,850 INFO - step #27 R -3269029.19 -2424577.26 -2344451.93 1500000.00 T= 5368.23 K 2026-04-28 18:08:05,514 INFO - step #28 R -3266750.92 -2424770.24 -2341980.68 1500000.00 T= 4853.55 K 2026-04-28 18:08:07,746 INFO - step #29 R -3273456.82 -2435661.05 -2337795.77 1500000.00 T= 4647.68 K 2026-04-28 18:08:16,842 INFO - step #30 R -3273456.82 -2435661.05 -2337795.77 1500000.00 T= 3853.61 K 2026-04-28 18:08:35,107 INFO - step #31 R -3270653.50 -2431979.28 -2338674.21 1500000.00 T= 2191.95 K 2026-04-28 18:08:37,957 INFO - step #32 R -3273134.71 -2427040.78 -2346093.93 1500000.00 T= 1927.26 K 2026-04-28 18:08:42,123 INFO - step #33 R -3273456.82 -2435661.05 -2337795.77 1500000.00 T= 1530.22 K 2026-04-28 18:08:43,854 INFO - step #34 R -3276746.50 -2428937.77 -2347808.73 1500000.00 T= 1368.47 K 2026-04-28 18:08:56,157 INFO - save short traj 2026-04-28 18:08:56,239 INFO - save best.pdb 2026-04-28 18:08:56,261 INFO - save plot e_step.png 2026-04-28 18:08:56,663 INFO - done 2026-04-28 18:08:57,246 INFO - start - parameters: File name /home/rpdock/web/media/jobs/12967bbf-65b9-49e9-b7a4-7793b1f8a860//ref_struc/na-prot_798/na-prot_798.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-28 18:08:57,979 INFO - step #1 R -1209651.14 -1898228.49 -1811422.65 2500000.00 T= 15000.00 K 2026-04-28 18:08:58,198 INFO - step #2 R -1912465.97 -2249922.72 -2162543.25 2500000.00 T= 14985.30 K 2026-04-28 18:08:58,561 INFO - step #3 T -1951266.27 -2185706.55 -2065559.72 2300000.00 T= 14955.89 K 2026-04-28 18:08:59,076 INFO - step #4 R -1938430.62 -2180634.28 -2057796.35 2300000.00 T= 14911.77 K 2026-04-28 18:08:59,445 INFO - step #5 R -2225381.95 -2498105.63 -2327276.33 2600000.00 T= 14882.36 K 2026-04-28 18:08:59,716 INFO - step #6 R -2107695.37 -2426100.54 -2281594.83 2600000.00 T= 14867.66 K 2026-04-28 18:08:59,935 INFO - step #7 R -2366776.89 -2275467.12 -2191309.78 2100000.00 T= 14852.95 K 2026-04-28 18:09:00,459 INFO - step #8 T -2468371.83 -2324737.27 -2243634.55 2100000.00 T= 14808.84 K 2026-04-28 18:09:01,128 INFO - step #9 R -2425172.71 -2237731.36 -2187441.35 2000000.00 T= 14750.02 K 2026-04-28 18:09:01,798 INFO - step #10 R -2239395.52 -2119232.10 -2020163.42 1900000.00 T= 14691.20 K 2026-04-28 18:09:02,126 INFO - step #11 R -2548877.86 -2260166.83 -2188711.04 1900000.00 T= 14676.49 K 2026-04-28 18:09:02,863 INFO - step #12 R -2614564.90 -2286721.47 -2227843.43 1900000.00 T= 14617.67 K 2026-04-28 18:09:03,752 INFO - step #13 R -2627482.58 -2426850.89 -2300631.69 2100000.00 T= 14544.15 K 2026-04-28 18:09:06,446 INFO - step #14 R -2611738.75 -2414943.04 -2296795.71 2100000.00 T= 14294.16 K 2026-04-28 18:09:07,893 INFO - step #15 R -2519430.22 -2291433.91 -2227996.31 2000000.00 T= 14176.52 K 2026-04-28 18:09:08,141 INFO - step #16 R -2524980.59 -2294754.89 -2230225.71 2000000.00 T= 14161.82 K 2026-04-28 18:09:08,364 INFO - step #17 T -2773149.48 -2239276.18 -2133873.30 1600000.00 T= 14147.11 K 2026-04-28 18:09:10,438 INFO - step #18 R -2765689.66 -2238931.80 -2126757.86 1600000.00 T= 13955.95 K 2026-04-28 18:09:10,817 INFO - step #19 R -2806439.76 -2258555.90 -2147883.86 1600000.00 T= 13941.24 K 2026-04-28 18:09:14,277 INFO - step #20 R -2813938.29 -2260081.74 -2153856.54 1600000.00 T= 13617.73 K 2026-04-28 18:09:15,117 INFO - step #21 R -2718689.03 -2206731.79 -2111957.25 1600000.00 T= 13544.21 K 2026-04-28 18:09:17,147 INFO - step #22 T -2734503.55 -2127927.93 -2106575.62 1500000.00 T= 13353.04 K 2026-04-28 18:09:17,871 INFO - step #23 R -2769549.44 -2149887.99 -2119661.44 1500000.00 T= 13308.93 K 2026-04-28 18:09:20,099 INFO - step #24 R -2697434.04 -2115490.86 -2081943.19 1500000.00 T= 13103.06 K 2026-04-28 18:09:20,475 INFO - step #25 R -2781288.86 -2114163.41 -2067125.45 1400000.00 T= 13073.65 K 2026-04-28 18:09:22,937 INFO - step #26 R -2988137.20 -2314871.83 -2273265.37 1600000.00 T= 12838.37 K 2026-04-28 18:09:27,719 INFO - step #27 R -3050190.76 -2294573.61 -2255617.14 1500000.00 T= 12411.92 K 2026-04-28 18:09:27,957 INFO - step #28 R -3033856.58 -2337786.50 -2296070.08 1600000.00 T= 12397.22 K 2026-04-28 18:09:34,733 INFO - step #29 R -2819898.58 -2181540.38 -2138358.20 1500000.00 T= 11750.20 K 2026-04-28 18:09:39,423 INFO - step #30 R -2913870.62 -2328892.94 -2284977.68 1700000.00 T= 11353.16 K 2026-04-28 18:09:40,404 INFO - step #31 T -2894509.52 -2342202.68 -2252306.84 1700000.00 T= 11264.93 K 2026-04-28 18:09:44,367 INFO - step #32 R -2839525.24 -2368811.48 -2270713.77 1800000.00 T= 10882.60 K 2026-04-28 18:09:44,892 INFO - step #33 R -2871255.00 -2169737.21 -2101517.79 1400000.00 T= 10838.49 K 2026-04-28 18:09:47,348 INFO - step #34 R -3098478.82 -2234583.20 -2163895.62 1300000.00 T= 10632.62 K 2026-04-28 18:09:54,323 INFO - step #35 R -3100610.01 -2235548.76 -2165061.25 1300000.00 T= 9970.89 K 2026-04-28 18:10:21,539 INFO - step #36 R -3098478.82 -2234583.20 -2163895.62 1300000.00 T= 7426.93 K 2026-04-28 18:10:36,007 INFO - step #37 R -3100610.01 -2235548.76 -2165061.25 1300000.00 T= 6118.18 K 2026-04-28 18:10:57,456 INFO - step #38 R -3098478.82 -2234583.20 -2163895.62 1300000.00 T= 4074.19 K 2026-04-28 18:11:07,509 INFO - step #39 R -3099395.61 -2233797.10 -2165598.50 1300000.00 T= 3250.71 K 2026-04-28 18:11:18,515 INFO - step #40 R -3112062.58 -2240705.29 -2171357.29 1300000.00 T= 2191.95 K 2026-04-28 18:11:40,063 INFO - save short traj 2026-04-28 18:11:40,151 INFO - save best.pdb 2026-04-28 18:11:40,184 INFO - save plot e_step.png 2026-04-28 18:11:40,604 INFO - done