2026-07-06 05:34:37,345 INFO - start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_19467/prot-na_19467.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-07-06 05:34:38,247 INFO - step #1 T -21502.29 -553296.48 -188205.80 720000.00 T= 14950.15 K 2026-07-06 05:34:39,092 INFO - step #2 R -49847.55 -575681.44 -194166.11 720000.00 T= 14601.22 K 2026-07-06 05:34:39,387 INFO - step #3 R -9881.80 -547673.93 -182207.88 720000.00 T= 14501.53 K 2026-07-06 05:34:39,678 INFO - step #4 T -33097.68 -537250.50 -175847.18 680000.00 T= 14401.83 K 2026-07-06 05:34:39,852 INFO - step #5 R -94215.37 -466045.04 -148170.33 520000.00 T= 14351.98 K 2026-07-06 05:34:40,081 INFO - step #6 R -147222.81 -478406.66 -148816.14 480000.00 T= 14302.14 K 2026-07-06 05:34:40,580 INFO - step #7 R -53824.58 -436605.58 -137219.00 520000.00 T= 14102.75 K 2026-07-06 05:34:40,868 INFO - step #8 R -72524.64 -419081.72 -133442.92 480000.00 T= 14003.05 K 2026-07-06 05:34:41,041 INFO - 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step #97 R -489407.93 -531065.01 -158342.91 200000.00 T= 3933.86 K 2026-07-06 05:35:10,326 INFO - step #98 R -459172.11 -547936.36 -151235.75 240000.00 T= 3884.02 K 2026-07-06 05:35:10,617 INFO - step #99 R -480220.05 -561610.26 -158609.80 240000.00 T= 3784.32 K 2026-07-06 05:35:10,901 INFO - step #100 T -551229.58 -546603.38 -164626.19 160000.00 T= 3684.63 K 2026-07-06 05:35:11,757 INFO - step #101 R -548888.68 -544262.49 -164626.19 160000.00 T= 3634.78 K 2026-07-06 05:35:12,170 INFO - step #102 R -540786.80 -537207.66 -163579.14 160000.00 T= 3485.24 K 2026-07-06 05:35:12,358 INFO - step #103 T -652452.38 -595363.79 -177088.59 120000.00 T= 3435.39 K 2026-07-06 05:35:13,098 INFO - step #104 R -659911.04 -601870.13 -178040.91 120000.00 T= 3136.31 K 2026-07-06 05:35:13,394 INFO - step #105 T -647503.74 -548334.46 -179169.28 80000.00 T= 3036.61 K 2026-07-06 05:35:13,580 INFO - step #106 T -698511.71 -552830.38 -185681.32 40000.00 T= 2986.76 K 2026-07-06 05:35:13,872 INFO - step #107 R -686755.14 -553419.78 -173335.36 40000.00 T= 2887.07 K 2026-07-06 05:35:14,294 INFO - 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save short traj 2026-07-06 05:35:22,119 INFO - save best.pdb 2026-07-06 05:35:22,144 INFO - save plot e_step.png 2026-07-06 05:35:22,613 INFO - done 2026-07-06 05:35:23,722 INFO - start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//ref_struc/prot-na_19467/prot-na_19467.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False 2026-07-06 05:35:24,631 INFO - step #1 R -43640.53 -585740.06 -177900.47 720000.00 T= 14950.15 K 2026-07-06 05:35:25,162 INFO - step #2 R -48259.56 -587284.25 -180975.31 720000.00 T= 14750.76 K 2026-07-06 05:35:25,337 INFO - step #3 T 134649.17 -654801.90 -170548.92 960000.00 T= 14700.92 K 2026-07-06 05:35:25,969 INFO - step #4 T 64304.75 -664512.27 -191182.98 920000.00 T= 14451.68 K 2026-07-06 05:35:26,151 INFO - step #5 T -100809.05 -627338.33 -193470.73 720000.00 T= 14401.83 K 2026-07-06 05:35:26,628 INFO - step #6 T -27790.87 -535749.03 -172041.83 680000.00 T= 14252.29 K 2026-07-06 05:35:26,922 INFO - step #7 T -138940.93 -622711.96 -196228.97 680000.00 T= 14152.59 K 2026-07-06 05:35:27,456 INFO - step #8 R -120074.00 -610094.26 -189979.75 680000.00 T= 13953.20 K 2026-07-06 05:35:27,758 INFO - step #9 R -66715.59 -571374.31 -175341.28 680000.00 T= 13853.51 K 2026-07-06 05:35:28,058 INFO - step #10 R -112245.51 -599059.54 -193185.97 680000.00 T= 13753.81 K 2026-07-06 05:35:28,705 INFO - step #11 T -15027.49 -588665.49 -186362.01 760000.00 T= 13504.58 K 2026-07-06 05:35:28,989 INFO - step #12 R -21716.19 -592046.95 -189669.24 760000.00 T= 13454.73 K 2026-07-06 05:35:29,282 INFO - step #13 R -82184.88 -619658.06 -182526.82 720000.00 T= 13355.03 K 2026-07-06 05:35:30,039 INFO - step #14 R 100602.49 -633709.95 -185687.56 920000.00 T= 13055.95 K 2026-07-06 05:35:30,343 INFO - step #15 R -243825.17 -726303.03 -197522.14 680000.00 T= 12956.25 K 2026-07-06 05:35:30,876 INFO - step #16 R -228806.67 -711577.60 -197229.08 680000.00 T= 12756.86 K 2026-07-06 05:35:31,868 INFO - step #17 T -137113.65 -569942.87 -167170.77 600000.00 T= 12358.08 K 2026-07-06 05:35:32,183 INFO - step #18 R -151965.78 -599443.16 -192522.62 640000.00 T= 12308.24 K 2026-07-06 05:35:32,488 INFO - step #19 R -184671.28 -608316.62 -176354.66 600000.00 T= 12208.54 K 2026-07-06 05:35:32,661 INFO - step #20 T -28569.08 -558715.82 -149853.26 680000.00 T= 12158.69 K 2026-07-06 05:35:32,839 INFO - step #21 R 10996.11 -526937.00 -182066.89 720000.00 T= 12108.85 K 2026-07-06 05:35:33,123 INFO - step #22 R -3168.78 -538294.43 -184874.36 720000.00 T= 12009.15 K 2026-07-06 05:35:33,298 INFO - step #23 T 115485.48 -484798.10 -159716.42 760000.00 T= 11959.31 K 2026-07-06 05:35:34,194 INFO - step #24 R 171147.86 -453769.19 -135082.95 760000.00 T= 11660.22 K 2026-07-06 05:35:34,368 INFO - step #25 T -154981.01 -513240.50 -161740.52 520000.00 T= 11610.37 K 2026-07-06 05:35:34,872 INFO - step #26 T 67716.05 -474809.73 -137474.22 680000.00 T= 11410.98 K 2026-07-06 05:35:35,043 INFO - step #27 T -34211.93 -516236.06 -157975.87 640000.00 T= 11361.14 K 2026-07-06 05:35:35,216 INFO - step #28 T -41428.62 -407206.41 -114222.21 480000.00 T= 11311.29 K 2026-07-06 05:35:35,386 INFO - step #29 T 24784.34 -414923.32 -120292.34 560000.00 T= 11261.44 K 2026-07-06 05:35:35,560 INFO - step #30 T -15885.74 -444455.71 -131430.03 560000.00 T= 11211.59 K 2026-07-06 05:35:35,846 INFO - step #31 R -158684.37 -481521.38 -157162.99 480000.00 T= 11111.90 K 2026-07-06 05:35:36,238 INFO - step #32 T -218996.83 -547006.78 -191990.05 520000.00 T= 11062.05 K 2026-07-06 05:35:36,748 INFO - step #33 R -147380.23 -503101.83 -164278.40 520000.00 T= 10862.66 K 2026-07-06 05:35:36,932 INFO - step #34 R -218649.65 -546659.60 -191990.05 520000.00 T= 10812.81 K 2026-07-06 05:35:39,455 INFO - step #35 R -212367.48 -543485.22 -188882.26 520000.00 T= 9716.17 K 2026-07-06 05:35:39,853 INFO - step #36 T -190227.51 -509611.87 -160615.65 480000.00 T= 9566.63 K 2026-07-06 05:35:40,034 INFO - step #37 R -131521.72 -534164.21 -157357.51 560000.00 T= 9516.78 K 2026-07-06 05:35:40,433 INFO - step #38 T -68643.90 -685829.88 -182814.01 800000.00 T= 9367.24 K 2026-07-06 05:35:40,608 INFO - step #39 R -64562.94 -657864.89 -166698.05 760000.00 T= 9317.39 K 2026-07-06 05:35:41,057 INFO - step #40 R -70600.50 -689273.35 -181327.15 800000.00 T= 9267.54 K 2026-07-06 05:35:41,478 INFO - step #41 T -90316.11 -784821.26 -225494.85 920000.00 T= 9118.00 K 2026-07-06 05:35:43,213 INFO - step #42 T -105648.09 -717809.08 -187839.01 800000.00 T= 8420.14 K 2026-07-06 05:35:43,394 INFO - step #43 T -249885.85 -627253.94 -182631.91 560000.00 T= 8370.29 K 2026-07-06 05:35:44,651 INFO - step #44 T -233688.30 -684558.45 -189129.84 640000.00 T= 7871.81 K 2026-07-06 05:35:45,303 INFO - step #45 R -240039.50 -685686.01 -194353.48 640000.00 T= 7622.58 K 2026-07-06 05:35:45,957 INFO - step #46 T -69102.16 -678509.96 -190592.20 800000.00 T= 7373.34 K 2026-07-06 05:35:46,396 INFO - step #47 R -226302.82 -673028.44 -193274.39 640000.00 T= 7223.80 K 2026-07-06 05:35:46,958 INFO - step #48 R -174176.60 -771642.63 -202533.98 800000.00 T= 7024.41 K 2026-07-06 05:35:47,145 INFO - step #49 T -178188.27 -767670.66 -210517.62 800000.00 T= 6974.56 K 2026-07-06 05:35:48,527 INFO - step #50 T -286964.69 -827881.24 -219083.45 760000.00 T= 6575.78 K 2026-07-06 05:35:49,311 INFO - step #51 T -196910.06 -696984.84 -179925.22 680000.00 T= 6276.69 K 2026-07-06 05:35:50,101 INFO - step #52 R -268045.22 -719731.54 -188313.68 640000.00 T= 5977.61 K 2026-07-06 05:35:50,522 INFO - step #53 R -262424.92 -711699.55 -190725.37 640000.00 T= 5828.07 K 2026-07-06 05:35:50,833 INFO - step #54 T -185591.98 -776873.29 -208718.70 800000.00 T= 5728.37 K 2026-07-06 05:35:51,021 INFO - step #55 R -172164.80 -763903.76 -208261.04 800000.00 T= 5678.53 K 2026-07-06 05:35:51,335 INFO - step #56 R -176059.51 -736699.64 -199359.86 760000.00 T= 5578.83 K 2026-07-06 05:35:51,521 INFO - step #57 R -226714.78 -644934.70 -181780.08 600000.00 T= 5528.98 K 2026-07-06 05:35:52,056 INFO - step #58 R -226714.78 -644934.70 -181780.08 600000.00 T= 5329.59 K 2026-07-06 05:35:53,777 INFO - step #59 R -216406.00 -641357.01 -175049.00 600000.00 T= 4631.73 K 2026-07-06 05:35:54,299 INFO - step #60 T -300849.65 -695115.07 -205734.58 600000.00 T= 4432.34 K 2026-07-06 05:35:54,478 INFO - step #61 T -161387.21 -743194.17 -218193.05 800000.00 T= 4382.49 K 2026-07-06 05:35:55,078 INFO - step #62 R -155923.25 -739104.81 -216818.43 800000.00 T= 4332.64 K 2026-07-06 05:35:55,493 INFO - step #63 R -221972.42 -722515.32 -179457.10 680000.00 T= 4183.10 K 2026-07-06 05:35:56,137 INFO - step #64 R -210138.40 -712506.81 -177631.60 680000.00 T= 3933.86 K 2026-07-06 05:35:56,567 INFO - step #65 T -232629.37 -789721.62 -202907.75 760000.00 T= 3784.32 K 2026-07-06 05:35:57,233 INFO - step #66 R -231981.61 -792542.47 -199439.14 760000.00 T= 3535.08 K 2026-07-06 05:35:58,490 INFO - step #67 R -258425.85 -807503.22 -210922.63 760000.00 T= 3036.61 K 2026-07-06 05:35:58,673 INFO - step #68 R -271882.29 -816987.15 -214895.14 760000.00 T= 2986.76 K 2026-07-06 05:35:58,978 INFO - step #69 R -237976.11 -785193.94 -212782.17 760000.00 T= 2887.07 K 2026-07-06 05:35:59,160 INFO - step #70 R -213259.57 -766062.86 -207196.71 760000.00 T= 2837.22 K 2026-07-06 05:35:59,457 INFO - step #71 T -183371.05 -642644.26 -180726.79 640000.00 T= 2737.53 K 2026-07-06 05:35:59,763 INFO - step #72 R -239833.63 -760142.61 -199691.02 720000.00 T= 2637.83 K 2026-07-06 05:35:59,947 INFO - step #73 R -238271.02 -757192.43 -201078.59 720000.00 T= 2587.98 K 2026-07-06 05:36:00,236 INFO - step #74 R -162494.12 -665874.79 -176619.33 680000.00 T= 2488.29 K 2026-07-06 05:36:00,419 INFO - step #75 R -234477.74 -753399.14 -201078.59 720000.00 T= 2438.44 K 2026-07-06 05:36:00,834 INFO - step #76 T -256587.33 -712720.47 -183866.86 640000.00 T= 2288.90 K 2026-07-06 05:36:02,077 INFO - step #77 R -271261.08 -689146.76 -182114.32 600000.00 T= 1790.42 K 2026-07-06 05:36:03,027 INFO - step #78 R -295189.35 -711415.36 -183773.99 600000.00 T= 1640.88 K 2026-07-06 05:36:07,240 INFO - save short traj 2026-07-06 05:36:07,320 INFO - save best.pdb 2026-07-06 05:36:07,345 INFO - save plot e_step.png 2026-07-06 05:36:07,783 INFO - done