2026-10-23 21:51:36,720 INFO - start - parameters: File name /home/rpdock/web/media/jobs/f6f9702c-8193-4f6d-850f-79335bec5b3e//ref_struc/prot-na_10879/prot-na_10879.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 21:51:38,733 INFO - step #1 R -2274897.40 -2307752.70 -2067144.70 2100000.00 T= 14985.30 K 2026-10-23 21:51:40,794 INFO - step #2 R -1890257.98 -2295178.22 -2095079.76 2500000.00 T= 14911.77 K 2026-10-23 21:51:41,301 INFO - step #3 R -2109549.79 -2240868.81 -2068680.97 2200000.00 T= 14897.07 K 2026-10-23 21:51:42,255 INFO - step #4 R -2449411.14 -2197064.42 -2052346.72 1800000.00 T= 14867.66 K 2026-10-23 21:51:42,780 INFO - step #5 R -2618946.24 -2233285.25 -2085660.99 1700000.00 T= 14852.95 K 2026-10-23 21:51:44,385 INFO - step #6 R -3181295.78 -2228585.21 -2052710.57 1100000.00 T= 14794.13 K 2026-10-23 21:51:46,871 INFO - step #7 R -3192278.57 -2234122.19 -2058156.38 1100000.00 T= 14705.90 K 2026-10-23 21:51:48,109 INFO - step #8 T -3431647.09 -2294581.29 -2137065.79 1000000.00 T= 14661.79 K 2026-10-23 21:51:57,256 INFO - step #9 R -3571630.34 -2318993.18 -2152637.16 900000.00 T= 14308.87 K 2026-10-23 21:51:57,770 INFO - step #10 R -3363772.95 -2259172.64 -2104600.30 1000000.00 T= 14294.16 K 2026-10-23 21:52:05,991 INFO - step #11 R -3256842.26 -2262286.99 -2094555.27 1100000.00 T= 13970.65 K 2026-10-23 21:52:08,188 INFO - step #12 R -3555918.98 -2307665.20 -2148253.79 900000.00 T= 13897.13 K 2026-10-23 21:52:13,390 INFO - step #13 R -3586069.17 -2318799.63 -2167269.54 900000.00 T= 13691.26 K 2026-10-23 21:52:47,642 INFO - step #14 R -3553226.73 -2300893.57 -2152333.15 900000.00 T= 12323.69 K 2026-10-23 21:53:07,910 INFO - step #15 R -3580388.22 -2318036.92 -2162351.30 900000.00 T= 11529.62 K 2026-10-23 21:53:16,771 INFO - step #16 R -3462860.14 -2310326.77 -2152533.37 1000000.00 T= 11176.70 K 2026-10-23 21:53:18,370 INFO - step #17 R -3501886.96 -2277940.74 -2123946.22 900000.00 T= 11117.88 K 2026-10-23 21:53:22,154 INFO - step #18 R -3554009.17 -2303666.09 -2150343.07 900000.00 T= 10970.83 K 2026-10-23 21:53:26,756 INFO - step #19 R -3522488.82 -2286290.48 -2136198.34 900000.00 T= 10809.08 K 2026-10-23 21:53:35,371 INFO - step #20 R -3568720.76 -2316017.82 -2152702.94 900000.00 T= 10470.86 K 2026-10-23 21:53:39,920 INFO - step #21 R -3558971.72 -2309531.04 -2149440.69 900000.00 T= 10294.40 K 2026-10-23 21:53:44,688 INFO - step #22 R -3571359.62 -2315381.75 -2155977.87 900000.00 T= 10103.24 K 2026-10-23 21:53:53,433 INFO - step #23 R -3531402.22 -2296712.33 -2134689.89 900000.00 T= 9750.32 K 2026-10-23 21:53:57,339 INFO - step #24 R -3561887.49 -2309725.35 -2152162.14 900000.00 T= 9617.97 K 2026-10-23 21:53:58,234 INFO - step #25 R -3436084.63 -2296985.08 -2139099.55 1000000.00 T= 9588.56 K 2026-10-23 21:54:00,265 INFO - step #26 R -3431529.75 -2294463.96 -2137065.79 1000000.00 T= 9515.04 K 2026-10-23 21:54:12,929 INFO - step #27 R -3570713.15 -2311728.81 -2158984.34 900000.00 T= 9015.07 K 2026-10-23 21:54:20,045 INFO - step #28 R -3140814.25 -2193723.96 -2047090.29 1100000.00 T= 8735.67 K 2026-10-23 21:54:20,578 INFO - step #29 R -3557832.84 -2306117.81 -2151715.03 900000.00 T= 8720.97 K 2026-10-23 21:54:28,314 INFO - step #30 R -3585700.42 -2323679.13 -2162021.29 900000.00 T= 8441.57 K 2026-10-23 21:54:35,854 INFO - step #31 R -3559589.42 -2306117.81 -2153471.61 900000.00 T= 8147.47 K 2026-10-23 21:54:57,442 INFO - step #32 R -3565070.85 -2313488.18 -2151582.66 900000.00 T= 7294.58 K 2026-10-23 21:55:07,228 INFO - step #33 R -3561038.02 -2313315.47 -2147722.54 900000.00 T= 6897.55 K 2026-10-23 21:55:11,311 INFO - step #34 R -3563420.26 -2316929.60 -2146490.66 900000.00 T= 6735.79 K 2026-10-23 21:55:20,687 INFO - step #35 R -3589927.88 -2322970.36 -2166957.52 900000.00 T= 6368.17 K 2026-10-23 21:55:52,351 INFO - step #36 R -3589167.17 -2327874.97 -2161292.20 900000.00 T= 5103.54 K 2026-10-23 21:56:00,831 INFO - step #37 R -3569222.64 -2316378.86 -2152843.79 900000.00 T= 4824.14 K 2026-10-23 21:56:22,542 INFO - step #38 R -3575657.92 -2318367.17 -2157290.75 900000.00 T= 3971.25 K 2026-10-23 21:56:54,275 INFO - step #39 R -3567907.16 -2314362.39 -2153544.77 900000.00 T= 2721.33 K 2026-10-23 21:56:55,893 INFO - step #40 R -3580503.72 -2319333.47 -2161170.25 900000.00 T= 2662.51 K 2026-10-23 21:57:22,471 INFO - step #41 R -3560414.21 -2311360.75 -2149053.46 900000.00 T= 1618.45 K 2026-10-23 21:57:23,733 INFO - step #42 R -3574119.95 -2317345.35 -2156774.61 900000.00 T= 1574.34 K 2026-10-23 21:57:28,722 INFO - step #43 R -3576786.91 -2315863.41 -2160923.50 900000.00 T= 1383.17 K 2026-10-23 21:57:36,256 INFO - step #44 R -3581606.66 -2319065.90 -2162540.76 900000.00 T= 1089.07 K 2026-10-23 21:58:00,543 INFO - save short traj 2026-10-23 21:58:00,747 INFO - save best.pdb 2026-10-23 21:58:00,771 INFO - save plot e_step.png 2026-10-23 21:58:01,209 INFO - done 2026-10-23 21:58:02,466 INFO - start - parameters: File name /home/rpdock/web/media/jobs/f6f9702c-8193-4f6d-850f-79335bec5b3e//ref_struc/prot-na_10879/prot-na_10879.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 21:58:04,087 INFO - step #1 R -2484970.78 -2246064.59 -2038906.20 1800000.00 T= 15000.00 K 2026-10-23 21:58:04,663 INFO - step #2 R -2532617.29 -2265149.79 -2067467.51 1800000.00 T= 14985.30 K 2026-10-23 21:58:05,928 INFO - step #3 R -2662736.94 -2291440.42 -2071296.52 1700000.00 T= 14941.18 K 2026-10-23 21:58:07,244 INFO - step #4 R -2645798.31 -2276098.63 -2069699.69 1700000.00 T= 14897.07 K 2026-10-23 21:58:08,486 INFO - step #5 R -2670248.31 -2144610.10 -2025638.21 1500000.00 T= 14852.95 K 2026-10-23 21:58:10,422 INFO - step #6 R -2677401.16 -2144705.08 -2032696.08 1500000.00 T= 14779.43 K 2026-10-23 21:58:11,819 INFO - step #7 R -2667125.66 -2141329.59 -2025796.07 1500000.00 T= 14735.31 K 2026-10-23 21:58:12,344 INFO - step #8 T -2648405.89 -2259532.89 -2088873.00 1700000.00 T= 14720.61 K 2026-10-23 21:58:12,872 INFO - step #9 R -2892471.60 -2332226.70 -2160244.90 1600000.00 T= 14705.90 K 2026-10-23 21:58:13,582 INFO - step #10 R -2726987.84 -2301507.18 -2125480.65 1700000.00 T= 14691.20 K 2026-10-23 21:58:14,093 INFO - step #11 T -2968614.13 -2277016.02 -2091598.11 1400000.00 T= 14676.49 K 2026-10-23 21:58:15,194 INFO - step #12 R -2844178.73 -2257209.33 -2086969.40 1500000.00 T= 14647.08 K 2026-10-23 21:58:15,709 INFO - step #13 R -2860855.36 -2164071.45 -1996783.91 1300000.00 T= 14632.38 K 2026-10-23 21:58:16,240 INFO - step #14 R -2979440.17 -2216584.63 -2062855.54 1300000.00 T= 14617.67 K 2026-10-23 21:58:19,627 INFO - step #15 R -2854703.51 -2160727.00 -1993976.50 1300000.00 T= 14485.33 K 2026-10-23 21:58:23,020 INFO - step #16 R -2808521.00 -2239467.58 -2069053.42 1500000.00 T= 14367.69 K 2026-10-23 21:58:24,274 INFO - step #17 R -2782493.70 -2224612.45 -2057881.25 1500000.00 T= 14323.57 K 2026-10-23 21:58:24,785 INFO - step #18 T -2891950.86 -2225744.30 -2066206.56 1400000.00 T= 14308.87 K 2026-10-23 21:58:26,739 INFO - step #19 R -2872456.80 -2219082.24 -2053374.57 1400000.00 T= 14235.34 K 2026-10-23 21:58:28,800 INFO - step #20 T -3239646.90 -2311397.73 -2128249.17 1200000.00 T= 14176.52 K 2026-10-23 21:58:31,173 INFO - step #21 R -3244753.40 -2319277.45 -2125475.95 1200000.00 T= 14088.29 K 2026-10-23 21:58:36,837 INFO - step #22 T -3331146.40 -2351681.97 -2179464.43 1200000.00 T= 13867.72 K 2026-10-23 21:58:47,937 INFO - step #23 R -3312929.14 -2338381.92 -2174547.23 1200000.00 T= 13426.57 K 2026-10-23 21:58:48,464 INFO - step #24 R -3167651.96 -2321224.83 -2146427.13 1300000.00 T= 13411.86 K 2026-10-23 21:58:55,602 INFO - step #25 T -3253629.07 -2330704.35 -2122924.71 1200000.00 T= 13161.88 K 2026-10-23 21:59:13,934 INFO - step #26 R -3173541.71 -2329439.41 -2144102.30 1300000.00 T= 12441.33 K 2026-10-23 21:59:19,525 INFO - step #27 R -3258819.52 -2329181.49 -2129638.02 1200000.00 T= 12220.76 K 2026-10-23 21:59:20,782 INFO - step #28 R -3247888.01 -2328578.93 -2119309.08 1200000.00 T= 12176.64 K 2026-10-23 21:59:22,022 INFO - step #29 R -3384017.11 -2345140.94 -2138876.17 1100000.00 T= 12132.53 K 2026-10-23 21:59:26,138 INFO - step #30 R -3395724.08 -2353888.24 -2141835.84 1100000.00 T= 11970.77 K 2026-10-23 21:59:38,415 INFO - step #31 R -3100189.78 -2307753.35 -2092436.43 1300000.00 T= 11500.21 K 2026-10-23 21:59:46,122 INFO - step #32 T -3161621.17 -2345495.52 -2116125.65 1300000.00 T= 11235.52 K 2026-10-23 21:59:49,216 INFO - step #33 R -3299723.84 -2359746.18 -2139977.66 1200000.00 T= 11117.88 K 2026-10-23 21:59:56,732 INFO - step #34 R -3193055.80 -2357176.96 -2135878.84 1300000.00 T= 10823.78 K 2026-10-23 21:59:58,756 INFO - step #35 R -3317570.27 -2374470.14 -2143100.14 1200000.00 T= 10750.26 K 2026-10-23 22:00:05,263 INFO - step #36 R -3277370.69 -2357898.67 -2119472.01 1200000.00 T= 10500.27 K 2026-10-23 22:00:07,279 INFO - step #37 R -3257313.47 -2345833.55 -2111479.92 1200000.00 T= 10426.75 K 2026-10-23 22:00:08,562 INFO - step #38 R -3294576.67 -2360396.46 -2134180.21 1200000.00 T= 10382.63 K 2026-10-23 22:00:22,969 INFO - step #39 R -3294807.26 -2359804.12 -2135003.15 1200000.00 T= 9867.96 K 2026-10-23 22:00:31,692 INFO - step #40 R -3311917.77 -2369323.66 -2142594.11 1200000.00 T= 9529.74 K 2026-10-23 22:00:32,594 INFO - step #41 R -3309203.14 -2366609.04 -2142594.11 1200000.00 T= 9500.33 K 2026-10-23 22:00:43,508 INFO - step #42 R -3163055.14 -2348526.20 -2114528.94 1300000.00 T= 9073.89 K 2026-10-23 22:00:44,055 INFO - step #43 R -3301416.74 -2361020.13 -2140396.61 1200000.00 T= 9059.18 K 2026-10-23 22:00:51,284 INFO - step #44 R -3289330.93 -2357302.44 -2132028.49 1200000.00 T= 8779.79 K 2026-10-23 22:00:52,580 INFO - step #45 T -3574636.78 -2441474.39 -2233162.39 1100000.00 T= 8735.67 K 2026-10-23 22:01:08,358 INFO - step #46 T -3425514.90 -2353874.03 -2171640.87 1100000.00 T= 8118.06 K 2026-10-23 22:01:16,559 INFO - step #47 R -3410182.96 -2349156.21 -2161026.76 1100000.00 T= 7794.55 K 2026-10-23 22:02:02,624 INFO - step #48 R -3457076.55 -2369033.26 -2188043.29 1100000.00 T= 6103.48 K 2026-10-23 22:02:14,268 INFO - step #49 R -3435629.67 -2354810.16 -2180819.52 1100000.00 T= 5647.62 K 2026-10-23 22:02:15,182 INFO - step #50 R -3409186.33 -2352217.98 -2156968.35 1100000.00 T= 5618.21 K 2026-10-23 22:02:18,976 INFO - step #51 R -3449415.07 -2361488.63 -2187926.44 1100000.00 T= 5471.16 K 2026-10-23 22:02:35,813 INFO - step #52 R -3413359.76 -2344586.34 -2168773.43 1100000.00 T= 4809.44 K 2026-10-23 22:03:06,794 INFO - step #53 R -3370250.25 -2334085.39 -2136164.86 1100000.00 T= 3588.92 K 2026-10-23 22:03:09,099 INFO - step #54 R -3355528.33 -2333456.57 -2122071.76 1100000.00 T= 3500.69 K 2026-10-23 22:03:18,029 INFO - step #55 R -3361750.49 -2335551.31 -2126199.18 1100000.00 T= 3147.77 K 2026-10-23 22:03:21,921 INFO - step #56 R -3393105.76 -2334239.73 -2158866.04 1100000.00 T= 3000.72 K 2026-10-23 22:03:26,819 INFO - step #57 R -3390734.02 -2339220.86 -2151513.16 1100000.00 T= 2809.56 K 2026-10-23 22:03:27,720 INFO - step #58 R -3390122.52 -2346737.99 -2143384.53 1100000.00 T= 2780.15 K 2026-10-23 22:03:43,072 INFO - step #59 R -3404136.85 -2345663.35 -2158473.51 1100000.00 T= 2280.18 K 2026-10-23 22:04:06,512 INFO - step #60 R -3374522.18 -2336453.01 -2138069.17 1100000.00 T= 1368.47 K 2026-10-23 22:04:27,368 INFO - step #61 R -3419137.80 -2351569.48 -2167568.32 1100000.00 T= 544.99 K 2026-10-23 22:04:35,393 INFO - save short traj 2026-10-23 22:04:35,583 INFO - save best.pdb 2026-10-23 22:04:35,606 INFO - save plot e_step.png 2026-10-23 22:04:36,004 INFO - done