2026-10-23 15:18:45,771 INFO - start - parameters: File name /home/rpdock/web/media/jobs/d0c280cb-2ab6-427b-a7a4-b709e96386b0//ref_struc/prot-na_312/prot-na_312.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 15:18:50,559 INFO - step #1 R -3234420.64 -2133284.17 -2001136.47 900000.00 T= 14808.84 K 2026-10-23 15:18:50,907 INFO - step #2 R -3249740.50 -2140636.03 -2009104.47 900000.00 T= 14794.13 K 2026-10-23 15:18:51,337 INFO - step #3 R -3280448.59 -2164984.38 -2015464.21 900000.00 T= 14779.43 K 2026-10-23 15:18:52,241 INFO - step #4 T -3101799.29 -2069263.52 -1932535.77 900000.00 T= 14735.31 K 2026-10-23 15:18:53,652 INFO - step #5 R -2852461.57 -1929561.91 -1822899.66 900000.00 T= 14661.79 K 2026-10-23 15:18:54,284 INFO - step #6 R -3032570.26 -2054614.12 -1877956.14 900000.00 T= 14632.38 K 2026-10-23 15:18:54,732 INFO - step #7 T -3315900.35 -2177793.98 -2038106.37 900000.00 T= 14617.67 K 2026-10-23 15:18:56,437 INFO - step #8 T -3771945.96 -2210345.51 -2061600.45 500000.00 T= 14529.44 K 2026-10-23 15:18:57,618 INFO - step #9 R -3787383.23 -2226432.92 -2060950.30 500000.00 T= 14470.62 K 2026-10-23 15:19:02,514 INFO - step #10 R -3814949.02 -2237511.45 -2077437.58 500000.00 T= 14220.64 K 2026-10-23 15:19:05,272 INFO - step #11 R -3821215.26 -2240220.64 -2080994.62 500000.00 T= 14073.59 K 2026-10-23 15:19:09,092 INFO - step #12 R -3773740.24 -2207675.49 -2066064.75 500000.00 T= 13867.72 K 2026-10-23 15:19:14,690 INFO - step #13 R -3792871.87 -2231346.28 -2061525.59 500000.00 T= 13573.62 K 2026-10-23 15:19:15,860 INFO - step #14 T -3774880.48 -2220492.25 -2054388.23 500000.00 T= 13514.80 K 2026-10-23 15:19:17,555 INFO - step #15 R -3670492.36 -2222049.52 -2048442.84 600000.00 T= 13426.57 K 2026-10-23 15:19:18,641 INFO - step #16 R -3638122.71 -2140098.23 -1998024.48 500000.00 T= 13382.45 K 2026-10-23 15:19:19,001 INFO - step #17 R -3732302.03 -2201145.06 -2031156.97 500000.00 T= 13367.75 K 2026-10-23 15:19:20,159 INFO - step #18 R -3654866.15 -2150175.36 -2004690.79 500000.00 T= 13308.93 K 2026-10-23 15:19:20,793 INFO - step #19 R -3655584.10 -2157158.23 -1998425.86 500000.00 T= 13279.52 K 2026-10-23 15:19:24,842 INFO - step #20 T -3569876.18 -2184370.44 -1985505.74 600000.00 T= 13073.65 K 2026-10-23 15:19:25,202 INFO - step #21 R -3691460.52 -2180758.70 -2010701.82 500000.00 T= 13058.94 K 2026-10-23 15:19:25,820 INFO - step #22 R -3706754.79 -2193944.51 -2012810.29 500000.00 T= 13029.53 K 2026-10-23 15:19:26,182 INFO - step #23 T -3572720.95 -2157174.77 -2015546.19 600000.00 T= 13014.83 K 2026-10-23 15:19:28,156 INFO - step #24 R -3576585.28 -2160655.22 -2015930.05 600000.00 T= 12911.89 K 2026-10-23 15:19:29,653 INFO - step #25 R -3689092.66 -2234564.02 -2054528.64 600000.00 T= 12853.07 K 2026-10-23 15:19:30,608 INFO - step #26 R -3729653.29 -2182922.34 -2046730.94 500000.00 T= 12808.96 K 2026-10-23 15:19:31,613 INFO - step #27 T -3623959.69 -2182406.16 -2041553.53 600000.00 T= 12764.84 K 2026-10-23 15:19:33,450 INFO - step #28 R -3665338.02 -2195769.05 -2069568.97 600000.00 T= 12676.61 K 2026-10-23 15:19:34,679 INFO - step #29 T -3608843.26 -2245828.22 -2063015.05 700000.00 T= 12617.79 K 2026-10-23 15:19:37,142 INFO - step #30 R -3543566.72 -2233797.62 -2009769.11 700000.00 T= 12514.86 K 2026-10-23 15:19:37,778 INFO - step #31 T -3428058.67 -2159191.98 -1968866.69 700000.00 T= 12485.45 K 2026-10-23 15:19:38,448 INFO - step #32 R -3494389.56 -2203087.35 -1991302.22 700000.00 T= 12456.04 K 2026-10-23 15:19:40,407 INFO - step #33 R -3501458.67 -2206629.63 -1994829.04 700000.00 T= 12353.10 K 2026-10-23 15:19:41,031 INFO - step #34 T -3850033.52 -2352554.27 -2097479.25 600000.00 T= 12323.69 K 2026-10-23 15:19:43,521 INFO - step #35 R -3883777.97 -2336718.59 -2147059.37 600000.00 T= 12191.35 K 2026-10-23 15:19:51,063 INFO - step #36 R -3861193.90 -2327777.55 -2133416.36 600000.00 T= 11823.72 K 2026-10-23 15:19:52,499 INFO - step #37 R -3860894.36 -2360742.21 -2100152.16 600000.00 T= 11750.20 K 2026-10-23 15:19:53,675 INFO - step #38 R -3865972.66 -2330322.73 -2135649.93 600000.00 T= 11691.38 K 2026-10-23 15:20:02,548 INFO - step #39 R -3986937.78 -2339610.81 -2147326.98 500000.00 T= 11206.11 K 2026-10-23 15:20:08,993 INFO - step #40 R -3890678.30 -2334649.44 -2156028.86 600000.00 T= 10853.19 K 2026-10-23 15:20:30,874 INFO - step #41 R -3594728.83 -2244018.51 -2050710.33 700000.00 T= 9779.73 K 2026-10-23 15:20:31,807 INFO - step #42 R -3730202.51 -2265762.11 -2064440.40 600000.00 T= 9735.61 K 2026-10-23 15:20:34,047 INFO - step #43 R -3910377.27 -2337748.91 -2172628.36 600000.00 T= 9617.97 K 2026-10-23 15:20:47,401 INFO - step #44 R -3776450.69 -2287355.08 -2089095.61 600000.00 T= 8897.43 K 2026-10-23 15:20:48,578 INFO - step #45 R -3797033.27 -2293287.26 -2103746.01 600000.00 T= 8838.61 K 2026-10-23 15:20:53,484 INFO - step #46 R -3900386.06 -2337903.22 -2162482.84 600000.00 T= 8573.92 K 2026-10-23 15:21:12,519 INFO - step #47 R -3893718.20 -2335150.77 -2158567.44 600000.00 T= 7691.62 K 2026-10-23 15:21:15,364 INFO - step #48 R -3866338.13 -2323120.43 -2143217.71 600000.00 T= 7544.57 K 2026-10-23 15:21:23,964 INFO - step #49 T -3919987.45 -2303094.36 -2116893.10 500000.00 T= 7088.71 K 2026-10-23 15:21:31,915 INFO - step #50 R -3933590.28 -2305451.90 -2128138.38 500000.00 T= 6662.27 K 2026-10-23 15:21:54,264 INFO - step #51 R -3903255.12 -2293726.09 -2109529.02 500000.00 T= 5529.98 K 2026-10-23 15:21:55,036 INFO - step #52 R -3915659.50 -2303851.40 -2111808.10 500000.00 T= 5500.57 K 2026-10-23 15:22:07,669 INFO - step #53 R -3912395.10 -2300587.00 -2111808.10 500000.00 T= 4912.37 K 2026-10-23 15:22:09,672 INFO - step #54 R -3910515.86 -2300461.03 -2110054.82 500000.00 T= 4809.44 K 2026-10-23 15:22:12,477 INFO - step #55 R -3896518.50 -2289526.04 -2106992.46 500000.00 T= 4662.39 K 2026-10-23 15:22:22,673 INFO - step #56 R -3932542.06 -2307137.71 -2125404.35 500000.00 T= 4103.60 K 2026-10-23 15:23:29,391 INFO - step #57 R -3932516.27 -2307137.71 -2125378.57 500000.00 T= 692.04 K 2026-10-23 15:23:37,724 INFO - save short traj 2026-10-23 15:23:37,832 INFO - save best.pdb 2026-10-23 15:23:37,864 INFO - save plot e_step.png 2026-10-23 15:23:38,256 INFO - done 2026-10-23 15:23:39,215 INFO - start - parameters: File name /home/rpdock/web/media/jobs/d0c280cb-2ab6-427b-a7a4-b709e96386b0//ref_struc/prot-na_312/prot-na_312.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-10-23 15:23:42,689 INFO - step #1 R -3467126.33 -2164420.88 -1902705.45 600000.00 T= 14867.66 K 2026-10-23 15:23:44,081 INFO - step #2 T -3362287.09 -2069253.21 -1893033.88 600000.00 T= 14794.13 K 2026-10-23 15:23:44,514 INFO - step #3 T -3346754.48 -2153588.12 -1993166.35 800000.00 T= 14779.43 K 2026-10-23 15:23:45,141 INFO - step #4 R -3268603.40 -2204968.25 -1963635.16 900000.00 T= 14750.02 K 2026-10-23 15:23:46,805 INFO - step #5 T -3204641.99 -2039615.77 -1865026.22 700000.00 T= 14661.79 K 2026-10-23 15:23:47,175 INFO - step #6 T -3421916.91 -2125807.17 -1896109.74 600000.00 T= 14647.08 K 2026-10-23 15:23:47,624 INFO - step #7 R -3421544.65 -2123509.61 -1898035.03 600000.00 T= 14632.38 K 2026-10-23 15:23:48,256 INFO - step #8 R -3521322.63 -2184632.50 -1936690.13 600000.00 T= 14602.97 K 2026-10-23 15:23:48,621 INFO - step #9 R -3273751.84 -2076866.21 -1896885.63 700000.00 T= 14588.26 K 2026-10-23 15:23:49,246 INFO - step #10 T -3312342.43 -2113150.82 -1899191.62 700000.00 T= 14558.85 K 2026-10-23 15:23:49,605 INFO - step #11 T -3444454.77 -2173588.04 -1970866.73 700000.00 T= 14544.15 K 2026-10-23 15:23:50,092 INFO - step #12 T -3419256.66 -2230434.23 -2088822.43 900000.00 T= 14529.44 K 2026-10-23 15:23:50,469 INFO - step #13 T -3632410.40 -2198495.73 -2033914.67 600000.00 T= 14514.74 K 2026-10-23 15:23:52,169 INFO - step #14 T -3571380.79 -2082547.06 -1888833.74 400000.00 T= 14426.51 K 2026-10-23 15:23:55,629 INFO - step #15 R -3687292.64 -2076931.84 -1910360.80 300000.00 T= 14250.05 K 2026-10-23 15:23:59,164 INFO - step #16 R -3675315.39 -2136225.11 -1939090.28 400000.00 T= 14058.88 K 2026-10-23 15:23:59,784 INFO - step #17 R -3671653.55 -2135378.38 -1936275.17 400000.00 T= 14029.47 K 2026-10-23 15:24:01,446 INFO - step #18 R -3553556.75 -2123524.91 -1930031.84 500000.00 T= 13941.24 K 2026-10-23 15:24:02,031 INFO - step #19 T -3675601.52 -2127833.08 -1947768.44 400000.00 T= 13926.54 K 2026-10-23 15:24:03,755 INFO - step #20 T -3663838.53 -2113805.64 -1950032.89 400000.00 T= 13838.31 K 2026-10-23 15:24:05,198 INFO - step #21 R -3602983.55 -2079790.29 -1923193.26 400000.00 T= 13764.78 K 2026-10-23 15:24:05,567 INFO - step #22 R -3637848.31 -2097812.67 -1940035.64 400000.00 T= 13750.08 K 2026-10-23 15:24:06,468 INFO - step #23 T -3641816.50 -2107466.93 -1934349.57 400000.00 T= 13705.96 K 2026-10-23 15:24:07,074 INFO - step #24 T -3609145.83 -2089932.51 -1919213.33 400000.00 T= 13691.26 K 2026-10-23 15:24:07,697 INFO - step #25 R -3629059.96 -2103292.79 -1925767.17 400000.00 T= 13661.85 K 2026-10-23 15:24:08,326 INFO - step #26 T -3387490.90 -2091094.22 -1896396.68 600000.00 T= 13632.44 K 2026-10-23 15:24:08,699 INFO - step #27 R -3772161.33 -2173587.80 -1998573.53 400000.00 T= 13617.73 K 2026-10-23 15:24:09,579 INFO - step #28 R -3891522.02 -2170601.38 -2020920.64 300000.00 T= 13573.62 K 2026-10-23 15:24:10,198 INFO - step #29 R -3851383.80 -2157765.92 -1993617.88 300000.00 T= 13544.21 K 2026-10-23 15:24:11,907 INFO - step #30 T -3870984.85 -2173726.52 -1997258.34 300000.00 T= 13470.68 K 2026-10-23 15:24:12,534 INFO - step #31 T -3648741.55 -2100367.97 -1948373.57 400000.00 T= 13441.27 K 2026-10-23 15:24:13,692 INFO - step #32 T -3245989.74 -2052782.63 -1893207.11 700000.00 T= 13382.45 K 2026-10-23 15:24:14,046 INFO - step #33 T -3778819.61 -2264092.94 -2114726.67 600000.00 T= 13367.75 K 2026-10-23 15:24:17,041 INFO - step #34 T -3545929.16 -2148238.50 -1997690.66 600000.00 T= 13205.99 K 2026-10-23 15:24:20,506 INFO - step #35 R -3541639.00 -2149241.29 -1992397.70 600000.00 T= 13014.83 K 2026-10-23 15:24:22,097 INFO - step #36 T -3804946.72 -2274085.45 -2130861.27 600000.00 T= 12956.01 K 2026-10-23 15:24:25,984 INFO - step #37 R -3811493.02 -2283210.57 -2128282.44 600000.00 T= 12750.14 K 2026-10-23 15:24:28,483 INFO - step #38 R -3531103.04 -2239580.97 -2091522.07 800000.00 T= 12617.79 K 2026-10-23 15:24:30,491 INFO - step #39 R -3518503.96 -2174702.19 -2043801.76 700000.00 T= 12514.86 K 2026-10-23 15:24:31,102 INFO - step #40 R -3689916.53 -2219081.42 -2070835.11 600000.00 T= 12485.45 K 2026-10-23 15:24:31,469 INFO - step #41 T -3692792.58 -2224198.30 -2068594.28 600000.00 T= 12470.74 K 2026-10-23 15:24:31,826 INFO - step #42 R -3661985.88 -2219228.92 -2042756.96 600000.00 T= 12456.04 K 2026-10-23 15:24:34,792 INFO - step #43 T -3593014.26 -2129696.16 -1963318.10 500000.00 T= 12294.28 K 2026-10-23 15:24:35,599 INFO - step #44 R -3428806.07 -2160577.83 -1968228.24 700000.00 T= 12279.58 K 2026-10-23 15:24:35,956 INFO - step #45 T -3590697.60 -2182871.19 -2007826.42 600000.00 T= 12264.87 K 2026-10-23 15:24:37,092 INFO - step #46 R -3590502.11 -2182204.00 -2008298.11 600000.00 T= 12206.05 K 2026-10-23 15:24:37,452 INFO - step #47 R -3694887.20 -2179718.08 -2015169.12 500000.00 T= 12191.35 K 2026-10-23 15:24:40,482 INFO - step #48 T -3323170.10 -2096775.97 -1926394.14 700000.00 T= 12029.59 K 2026-10-23 15:24:40,838 INFO - step #49 R -3522390.55 -2113816.98 -1908573.56 500000.00 T= 12014.89 K 2026-10-23 15:24:41,456 INFO - step #50 T -3546711.45 -2102414.35 -1944297.10 500000.00 T= 11985.48 K 2026-10-23 15:24:44,695 INFO - step #51 T -3256359.74 -2057014.12 -1899345.62 700000.00 T= 11809.02 K 2026-10-23 15:24:45,619 INFO - step #52 T -3427715.56 -2144178.59 -1983536.97 700000.00 T= 11764.90 K 2026-10-23 15:24:45,971 INFO - step #53 T -3310142.96 -2025441.88 -1884701.07 600000.00 T= 11750.20 K 2026-10-23 15:24:47,655 INFO - step #54 T -3257007.00 -2040724.44 -1916282.57 700000.00 T= 11691.38 K 2026-10-23 15:24:48,027 INFO - step #55 T -3420844.56 -2031344.78 -1889499.78 500000.00 T= 11676.67 K 2026-10-23 15:24:49,486 INFO - step #56 T -3599001.50 -2118112.00 -1980889.50 500000.00 T= 11603.15 K 2026-10-23 15:24:50,659 INFO - step #57 T -3431012.51 -2122998.27 -2008014.24 700000.00 T= 11544.33 K 2026-10-23 15:24:51,866 INFO - step #58 T -3489954.02 -2163996.37 -2025957.65 700000.00 T= 11485.51 K 2026-10-23 15:24:52,805 INFO - step #59 T -3730019.86 -2156996.16 -1973023.71 400000.00 T= 11441.39 K 2026-10-23 15:24:55,074 INFO - step #60 R -3615838.46 -2133292.21 -1982546.25 500000.00 T= 11323.75 K 2026-10-23 15:24:57,819 INFO - step #61 T -3570491.94 -2160575.38 -2009916.55 600000.00 T= 11176.70 K 2026-10-23 15:24:59,732 INFO - step #62 T -3541557.42 -2153935.64 -1987621.78 600000.00 T= 11073.77 K 2026-10-23 15:25:00,884 INFO - step #63 R -3575916.55 -2177772.29 -1998144.27 600000.00 T= 11014.95 K 2026-10-23 15:25:01,246 INFO - step #64 T -3845629.07 -2206219.41 -2039409.66 400000.00 T= 11000.24 K 2026-10-23 15:25:08,871 INFO - step #65 R -3546147.61 -2164993.31 -1981154.30 600000.00 T= 10632.62 K 2026-10-23 15:25:10,039 INFO - step #66 T -3589660.03 -2185083.54 -2004576.49 600000.00 T= 10573.80 K 2026-10-23 15:25:10,396 INFO - step #67 R -3561920.16 -2174639.89 -1987280.27 600000.00 T= 10559.09 K 2026-10-23 15:25:11,542 INFO - step #68 R -3549023.73 -2157477.90 -1991545.83 600000.00 T= 10500.27 K 2026-10-23 15:25:12,465 INFO - step #69 R -3575384.51 -2168429.13 -2006955.38 600000.00 T= 10456.16 K 2026-10-23 15:25:13,172 INFO - step #70 T -3891925.98 -2170533.09 -2021392.88 300000.00 T= 10426.75 K 2026-10-23 15:25:34,084 INFO - step #71 T -3836402.74 -2127881.96 -2008520.77 300000.00 T= 9279.76 K 2026-10-23 15:25:36,267 INFO - step #72 T -3882294.04 -2187034.28 -1995259.76 300000.00 T= 9162.12 K 2026-10-23 15:25:40,109 INFO - step #73 R -4025802.29 -2197297.68 -2028504.61 200000.00 T= 8956.25 K 2026-10-23 15:25:42,933 INFO - step #74 T -3885609.43 -2150250.36 -2035359.08 300000.00 T= 8809.20 K 2026-10-23 15:26:35,639 INFO - step #75 R -3858150.36 -2134759.78 -2023390.58 300000.00 T= 6118.18 K 2026-10-23 15:26:56,881 INFO - step #76 R -3825217.92 -2130091.21 -1995126.71 300000.00 T= 4956.49 K 2026-10-23 15:27:23,447 INFO - step #77 R -3871721.05 -2145447.38 -2026273.67 300000.00 T= 3485.99 K 2026-10-23 15:28:33,795 INFO - step #78 T -3881729.02 -2172067.78 -2009661.24 300000.00 T= 353.82 K 2026-10-23 15:28:36,222 INFO - save short traj 2026-10-23 15:28:36,340 INFO - save best.pdb 2026-10-23 15:28:36,364 INFO - save plot e_step.png 2026-10-23 15:28:36,821 INFO - done