2026-07-27 14:35:02 NPdock start 2026-07-27 14:35:02 ver: server 2026-07-27 14:35:02 mode: 11111 2026-07-27 14:35:02 is RNA? 0 2026-07-27 14:35:02 Interface: prot: '' na: '' 2026-07-27 14:35:02 Curr dir:/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/ 2026-07-27 14:35:02 GRAMM in progress... 2026-07-27 14:35:02 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf '*' -rf '*' 2026-07-27 15:43:52 GRAMM done 2026-07-27 15:43:52 DNP scoring in progress... 2026-07-27 15:43:52 time python /home/rpdock/run_gramm//DNP/laczony/QUASI-DNP-QDV_potential_1.0.py -m 100 -f list.txt -o dnp_out.txt 2026-07-27 15:43:52 QDV-DNP starts 2026-07-27 15:43:52 Show log every 100 structures 2026-07-27 15:43:52 QUASI-DNP starts 2026-07-27 15:43:52 na-prot_1000.pdb -801055.879347 2026-07-27 15:44:07 na-prot_94.pdb -534250.893071 2026-07-27 15:44:21 na-prot_194.pdb -449460.698371 2026-07-27 15:44:36 na-prot_294.pdb -523524.09887 2026-07-27 15:44:50 na-prot_394.pdb -461965.410328 2026-07-27 15:45:05 na-prot_494.pdb -612737.379449 2026-07-27 15:45:20 na-prot_594.pdb -478912.233298 2026-07-27 15:45:35 na-prot_694.pdb -832991.168939 2026-07-27 15:45:50 na-prot_794.pdb -825822.187504 2026-07-27 15:46:05 na-prot_894.pdb -572777.038331 2026-07-27 15:46:20 na-prot_994.pdb -611516.022856 2026-07-27 15:46:35 na-prot_1100.pdb -757400.644556 2026-07-27 15:46:50 na-prot_1200.pdb -631664.160616 2026-07-27 15:47:05 na-prot_1300.pdb -663483.223321 2026-07-27 15:47:20 na-prot_1400.pdb -443970.445791 2026-07-27 15:47:35 na-prot_1500.pdb -444791.96705 2026-07-27 15:47:50 na-prot_1600.pdb -747391.436962 2026-07-27 15:48:06 na-prot_1700.pdb -356428.26986 2026-07-27 15:48:21 na-prot_1800.pdb -614384.807591 2026-07-27 15:48:36 na-prot_1900.pdb -431920.126898 2026-07-27 15:48:51 na-prot_2000.pdb -541224.61026 2026-07-27 15:49:07 na-prot_2100.pdb -752952.894449 2026-07-27 15:49:22 na-prot_2200.pdb -677011.264263 2026-07-27 15:49:38 na-prot_2300.pdb -615790.69816 2026-07-27 15:49:53 na-prot_2400.pdb -721030.710959 2026-07-27 15:50:08 na-prot_2500.pdb -592721.358587 2026-07-27 15:50:24 na-prot_2600.pdb -467654.063396 2026-07-27 15:50:39 na-prot_2700.pdb -419374.202232 2026-07-27 15:50:55 na-prot_2800.pdb -732972.38124 2026-07-27 15:51:10 na-prot_2900.pdb -607800.173453 2026-07-27 15:51:26 na-prot_3000.pdb -752509.824513 2026-07-27 15:51:41 na-prot_3100.pdb -371370.445878 2026-07-27 15:51:57 na-prot_3200.pdb -377112.177341 2026-07-27 15:52:13 na-prot_3300.pdb -992015.996572 2026-07-27 15:52:28 na-prot_3400.pdb -411348.326221 2026-07-27 15:52:44 na-prot_3500.pdb -680998.205945 2026-07-27 15:52:59 na-prot_3600.pdb -447836.01732 2026-07-27 15:53:15 na-prot_3700.pdb -519012.964215 2026-07-27 15:53:30 na-prot_3800.pdb -559609.932607 2026-07-27 15:53:46 na-prot_3900.pdb -435503.545805 2026-07-27 15:54:02 na-prot_4000.pdb -440975.531496 2026-07-27 15:54:17 na-prot_4100.pdb -528186.006276 2026-07-27 15:54:33 na-prot_4200.pdb -561837.386675 2026-07-27 15:54:48 na-prot_4300.pdb -892235.281927 2026-07-27 15:55:04 na-prot_4400.pdb -713143.159006 2026-07-27 15:55:20 na-prot_4500.pdb -610101.807171 2026-07-27 15:55:35 na-prot_4600.pdb -571380.305745 2026-07-27 15:55:51 na-prot_4700.pdb -326349.862213 2026-07-27 15:56:06 na-prot_4800.pdb -536726.64398 2026-07-27 15:56:22 na-prot_4900.pdb -574248.508936 2026-07-27 15:56:37 na-prot_5000.pdb -370946.001947 2026-07-27 15:56:53 na-prot_5100.pdb -576878.893823 2026-07-27 15:57:09 na-prot_5200.pdb -570256.967712 2026-07-27 15:57:24 na-prot_5300.pdb -510284.790856 2026-07-27 15:57:40 na-prot_5400.pdb -558134.614411 2026-07-27 15:57:55 na-prot_5500.pdb -531864.010077 2026-07-27 15:58:11 na-prot_5600.pdb -593607.525773 2026-07-27 15:58:27 na-prot_5700.pdb -471967.131019 2026-07-27 15:58:42 na-prot_5800.pdb -681805.684476 2026-07-27 15:58:58 na-prot_5900.pdb -597666.0821 2026-07-27 15:59:14 na-prot_6000.pdb -482853.197806 2026-07-27 15:59:29 na-prot_6100.pdb -617071.687679 2026-07-27 15:59:45 na-prot_6200.pdb -476198.367496 2026-07-27 16:00:00 na-prot_6300.pdb -484526.020325 2026-07-27 16:00:16 na-prot_6400.pdb -605406.764491 2026-07-27 16:00:31 na-prot_6500.pdb -465553.454841 2026-07-27 16:00:47 na-prot_6600.pdb -522020.847498 2026-07-27 16:01:02 na-prot_6700.pdb -327684.665192 2026-07-27 16:01:17 na-prot_6800.pdb -587668.937589 2026-07-27 16:01:33 na-prot_6900.pdb -979401.452642 2026-07-27 16:01:48 na-prot_7000.pdb -429539.399862 2026-07-27 16:02:04 na-prot_7100.pdb -887756.000277 2026-07-27 16:02:19 na-prot_7200.pdb -415976.393546 2026-07-27 16:02:35 na-prot_7300.pdb -423635.180209 2026-07-27 16:02:50 na-prot_7400.pdb -421530.479792 2026-07-27 16:03:06 na-prot_7500.pdb -676741.508718 2026-07-27 16:03:21 na-prot_7600.pdb -398729.045327 2026-07-27 16:03:37 na-prot_7700.pdb -407956.874126 2026-07-27 16:03:52 na-prot_7800.pdb -545415.838041 2026-07-27 16:04:08 na-prot_7900.pdb -451856.807406 2026-07-27 16:04:23 na-prot_8000.pdb -660658.610955 2026-07-27 16:04:39 na-prot_8100.pdb -572818.687187 2026-07-27 16:04:54 na-prot_8200.pdb -604681.618016 2026-07-27 16:05:10 na-prot_8300.pdb -582996.791228 2026-07-27 16:05:25 na-prot_8400.pdb -477741.988189 2026-07-27 16:05:41 na-prot_8500.pdb -579236.617302 2026-07-27 16:05:56 na-prot_8600.pdb -550353.522639 2026-07-27 16:06:12 na-prot_8700.pdb -435016.452514 2026-07-27 16:06:27 na-prot_8800.pdb -408318.635282 2026-07-27 16:06:43 na-prot_8900.pdb -564405.525818 2026-07-27 16:06:59 na-prot_9000.pdb -763351.173426 2026-07-27 16:07:14 na-prot_9100.pdb -506501.347762 2026-07-27 16:07:30 na-prot_9200.pdb -352673.47793 2026-07-27 16:07:45 na-prot_9300.pdb -365334.238873 2026-07-27 16:08:01 na-prot_9400.pdb -814824.433078 2026-07-27 16:08:16 na-prot_9500.pdb -490546.557018 2026-07-27 16:08:32 na-prot_9600.pdb -538387.159896 2026-07-27 16:08:47 na-prot_9700.pdb -767610.407633 2026-07-27 16:09:03 na-prot_9800.pdb -544216.961245 2026-07-27 16:09:18 na-prot_9900.pdb -578016.576504 2026-07-27 16:09:33 na-prot_10000.pdb -815398.806277 2026-07-27 16:09:49 na-prot_10100.pdb -414848.351557 2026-07-27 16:10:04 na-prot_10200.pdb -815973.561345 2026-07-27 16:10:20 na-prot_10300.pdb -701985.594644 2026-07-27 16:10:35 na-prot_10400.pdb -587852.717496 2026-07-27 16:10:51 na-prot_10500.pdb -594900.564046 2026-07-27 16:11:06 na-prot_10600.pdb -367216.522788 2026-07-27 16:11:22 na-prot_10700.pdb -532103.150699 2026-07-27 16:11:37 na-prot_10800.pdb -329851.904805 2026-07-27 16:11:53 na-prot_10900.pdb -543634.40305 2026-07-27 16:12:08 na-prot_11000.pdb -357508.301392 2026-07-27 16:12:24 na-prot_11100.pdb -456294.971898 2026-07-27 16:12:39 na-prot_11200.pdb -666277.233796 2026-07-27 16:12:54 na-prot_11300.pdb -495466.545705 2026-07-27 16:13:10 na-prot_11400.pdb -561289.592602 2026-07-27 16:13:25 na-prot_11500.pdb -523197.446625 2026-07-27 16:13:41 na-prot_11600.pdb -379346.812696 2026-07-27 16:13:56 na-prot_11700.pdb -323719.177597 2026-07-27 16:14:12 na-prot_11800.pdb -551600.732245 2026-07-27 16:14:27 na-prot_11900.pdb -518172.612374 2026-07-27 16:14:42 na-prot_12000.pdb -384173.916196 2026-07-27 16:14:58 na-prot_12100.pdb -544556.778592 2026-07-27 16:15:13 na-prot_12200.pdb -436557.414762 2026-07-27 16:15:29 na-prot_12300.pdb -626983.248676 2026-07-27 16:15:44 na-prot_12400.pdb -779562.089405 2026-07-27 16:15:59 na-prot_12500.pdb -628967.976745 2026-07-27 16:16:15 na-prot_12600.pdb -586648.051012 2026-07-27 16:16:30 na-prot_12700.pdb -822052.546176 2026-07-27 16:16:45 na-prot_12800.pdb -456435.488606 2026-07-27 16:17:01 na-prot_12900.pdb -529138.474201 2026-07-27 16:17:16 na-prot_13000.pdb -525614.504068 2026-07-27 16:17:31 na-prot_13100.pdb -361436.869525 2026-07-27 16:17:47 na-prot_13200.pdb -262389.351569 2026-07-27 16:18:02 na-prot_13300.pdb -349507.520621 2026-07-27 16:18:17 na-prot_13400.pdb -748238.506632 2026-07-27 16:18:33 na-prot_13500.pdb -332082.991948 2026-07-27 16:18:48 na-prot_13600.pdb -689646.293856 2026-07-27 16:19:04 na-prot_13700.pdb -437723.405203 2026-07-27 16:19:19 na-prot_13800.pdb -389416.445703 2026-07-27 16:19:35 na-prot_13900.pdb -276362.721475 2026-07-27 16:19:50 na-prot_14000.pdb -435739.355979 2026-07-27 16:20:06 na-prot_14100.pdb -573980.3846 2026-07-27 16:20:22 na-prot_14200.pdb -689004.243016 2026-07-27 16:20:37 na-prot_14300.pdb -559592.52264 2026-07-27 16:20:52 na-prot_14400.pdb -710394.956102 2026-07-27 16:21:08 na-prot_14500.pdb -442571.011694 2026-07-27 16:21:23 na-prot_14600.pdb -373019.918917 2026-07-27 16:21:38 na-prot_14700.pdb -609744.428939 2026-07-27 16:21:53 na-prot_14800.pdb -459515.432316 2026-07-27 16:22:09 na-prot_14900.pdb -487396.719664 2026-07-27 16:22:24 na-prot_15000.pdb -656929.790854 2026-07-27 16:22:40 na-prot_15100.pdb -460385.456715 2026-07-27 16:22:55 na-prot_15200.pdb -455755.502994 2026-07-27 16:23:10 na-prot_15300.pdb -502061.312905 2026-07-27 16:23:26 na-prot_15400.pdb -603006.970507 2026-07-27 16:23:41 na-prot_15500.pdb -377242.110062 2026-07-27 16:23:57 na-prot_15600.pdb -508581.670941 2026-07-27 16:24:12 na-prot_15700.pdb -271420.142162 2026-07-27 16:24:27 na-prot_15800.pdb -450460.222409 2026-07-27 16:24:42 na-prot_15900.pdb -631188.753686 2026-07-27 16:24:58 na-prot_16000.pdb -844305.473547 2026-07-27 16:25:13 na-prot_16100.pdb -413622.580205 2026-07-27 16:25:29 na-prot_16200.pdb -705361.872272 2026-07-27 16:25:44 na-prot_16300.pdb -568333.661208 2026-07-27 16:25:59 na-prot_16400.pdb -252956.667172 2026-07-27 16:26:15 na-prot_16500.pdb -497274.549399 2026-07-27 16:26:30 na-prot_16600.pdb -531846.534948 2026-07-27 16:26:45 na-prot_16700.pdb -441943.515321 2026-07-27 16:27:01 na-prot_16800.pdb -590554.795456 2026-07-27 16:27:16 na-prot_16900.pdb -495736.022606 2026-07-27 16:27:33 na-prot_17000.pdb -487971.073764 2026-07-27 16:27:51 na-prot_17100.pdb -480591.250377 2026-07-27 16:28:10 na-prot_17200.pdb -507763.799934 2026-07-27 16:28:27 na-prot_17300.pdb -461207.509086 2026-07-27 16:28:43 na-prot_17400.pdb -442576.577441 2026-07-27 16:28:59 na-prot_17500.pdb -453139.852901 2026-07-27 16:29:15 na-prot_17600.pdb -551568.18282 2026-07-27 16:29:31 na-prot_17700.pdb -311981.960242 2026-07-27 16:29:46 na-prot_17800.pdb -429097.825302 2026-07-27 16:30:02 na-prot_17900.pdb -380832.281289 2026-07-27 16:30:18 na-prot_18000.pdb -474569.390732 2026-07-27 16:30:33 na-prot_18100.pdb -380456.429878 2026-07-27 16:30:49 na-prot_18200.pdb -582405.294796 2026-07-27 16:31:05 na-prot_18300.pdb -493125.660472 2026-07-27 16:31:20 na-prot_18400.pdb -420700.267923 2026-07-27 16:31:36 na-prot_18500.pdb -572620.437292 2026-07-27 16:31:51 na-prot_18600.pdb -479325.53419 2026-07-27 16:32:07 na-prot_18700.pdb -450774.173687 2026-07-27 16:32:23 na-prot_18800.pdb -369003.085886 2026-07-27 16:32:38 na-prot_18900.pdb -428356.295699 2026-07-27 16:32:53 na-prot_19000.pdb -462353.991611 2026-07-27 16:33:09 na-prot_19100.pdb -731915.116309 2026-07-27 16:33:25 na-prot_19200.pdb -409424.180146 2026-07-27 16:33:40 na-prot_19300.pdb -437377.045601 2026-07-27 16:33:55 na-prot_19400.pdb -526651.099963 2026-07-27 16:34:11 na-prot_19500.pdb -438524.996057 2026-07-27 16:34:26 na-prot_19600.pdb -360094.663403 2026-07-27 16:34:42 na-prot_19700.pdb -714932.234163 2026-07-27 16:34:57 na-prot_19800.pdb -474104.26676 2026-07-27 16:35:13 na-prot_19900.pdb -441430.404839 2026-07-27 16:35:28 na-prot_20000.pdb -766990.309045 2026-07-27 16:35:28 Varani starts 2026-07-27 16:35:28 na-prot_1000.pdb 149.237 2026-07-27 16:35:55 na-prot_94.pdb 193.46 2026-07-27 16:36:23 na-prot_194.pdb 158.923 2026-07-27 16:36:50 na-prot_294.pdb 65.889 2026-07-27 16:37:17 na-prot_394.pdb 165.525 2026-07-27 16:37:44 na-prot_494.pdb 10.998 2026-07-27 16:38:11 na-prot_594.pdb 57.361 2026-07-27 16:38:39 na-prot_694.pdb 7.357 2026-07-27 16:39:06 na-prot_794.pdb 201.312 2026-07-27 16:39:33 na-prot_894.pdb -8.768 2026-07-27 16:40:00 na-prot_994.pdb -13.858 2026-07-27 16:40:27 na-prot_1100.pdb 277.801 2026-07-27 16:40:54 na-prot_1200.pdb 63.654 2026-07-27 16:41:21 na-prot_1300.pdb 55.389 2026-07-27 16:41:48 na-prot_1400.pdb 23.251 2026-07-27 16:42:16 na-prot_1500.pdb 86.02 2026-07-27 16:42:43 na-prot_1600.pdb 45.592 2026-07-27 16:43:10 na-prot_1700.pdb 79.457 2026-07-27 16:43:36 na-prot_1800.pdb 298.144 2026-07-27 16:44:03 na-prot_1900.pdb 114.51 2026-07-27 16:44:30 na-prot_2000.pdb -24.81 2026-07-27 16:44:57 na-prot_2100.pdb 462.264 2026-07-27 16:45:24 na-prot_2200.pdb 220.926 2026-07-27 16:45:51 na-prot_2300.pdb 384.201 2026-07-27 16:46:18 na-prot_2400.pdb -31.285 2026-07-27 16:46:46 na-prot_2500.pdb 286.356 2026-07-27 16:47:13 na-prot_2600.pdb -42.131 2026-07-27 16:47:40 na-prot_2700.pdb 110.604 2026-07-27 16:48:07 na-prot_2800.pdb 10.364 2026-07-27 16:48:34 na-prot_2900.pdb 56.923 2026-07-27 16:49:02 na-prot_3000.pdb 99.544 2026-07-27 16:49:28 na-prot_3100.pdb -2.569 2026-07-27 16:49:55 na-prot_3200.pdb 55.737 2026-07-27 16:50:23 na-prot_3300.pdb 144.744 2026-07-27 16:50:50 na-prot_3400.pdb -9.487 2026-07-27 16:51:17 na-prot_3500.pdb 282.085 2026-07-27 16:51:44 na-prot_3600.pdb 35.134 2026-07-27 16:52:11 na-prot_3700.pdb 210.797 2026-07-27 16:52:39 na-prot_3800.pdb 180.604 2026-07-27 16:53:06 na-prot_3900.pdb 2.21 2026-07-27 16:53:33 na-prot_4000.pdb 199.54 2026-07-27 16:53:59 na-prot_4100.pdb 40.318 2026-07-27 16:54:27 na-prot_4200.pdb 163.217 2026-07-27 16:54:54 na-prot_4300.pdb 181.457 2026-07-27 16:55:21 na-prot_4400.pdb 248.376 2026-07-27 16:55:48 na-prot_4500.pdb 159.814 2026-07-27 16:56:16 na-prot_4600.pdb 62.913 2026-07-27 16:56:43 na-prot_4700.pdb 177.402 2026-07-27 16:57:09 na-prot_4800.pdb 13.283 2026-07-27 16:57:37 na-prot_4900.pdb 50.357 2026-07-27 16:58:04 na-prot_5000.pdb 181.374 2026-07-27 16:58:31 na-prot_5100.pdb 152.73 2026-07-27 16:58:58 na-prot_5200.pdb 5.452 2026-07-27 16:59:25 na-prot_5300.pdb 55.579 2026-07-27 16:59:53 na-prot_5400.pdb 104 2026-07-27 17:00:20 na-prot_5500.pdb 37.301 2026-07-27 17:00:47 na-prot_5600.pdb 262.823 2026-07-27 17:01:14 na-prot_5700.pdb 200.518 2026-07-27 17:01:42 na-prot_5800.pdb 9.751 2026-07-27 17:02:08 na-prot_5900.pdb 154.815 2026-07-27 17:02:35 na-prot_6000.pdb -0.756 2026-07-27 17:03:03 na-prot_6100.pdb 109.699 2026-07-27 17:03:30 na-prot_6200.pdb 119.551 2026-07-27 17:03:57 na-prot_6300.pdb 87.619 2026-07-27 17:04:24 na-prot_6400.pdb 230.304 2026-07-27 17:04:51 na-prot_6500.pdb 127.743 2026-07-27 17:05:18 na-prot_6600.pdb 136.079 2026-07-27 17:05:45 na-prot_6700.pdb 103.461 2026-07-27 17:06:13 na-prot_6800.pdb 177.097 2026-07-27 17:06:40 na-prot_6900.pdb 278.069 2026-07-27 17:07:07 na-prot_7000.pdb 251.205 2026-07-27 17:07:35 na-prot_7100.pdb 324.889 2026-07-27 17:08:02 na-prot_7200.pdb 30.43 2026-07-27 17:08:29 na-prot_7300.pdb 223.636 2026-07-27 17:08:56 na-prot_7400.pdb 111.9 2026-07-27 17:09:23 na-prot_7500.pdb 266.184 2026-07-27 17:09:50 na-prot_7600.pdb 189.523 2026-07-27 17:10:18 na-prot_7700.pdb -43.314 2026-07-27 17:10:45 na-prot_7800.pdb -34.086 2026-07-27 17:11:12 na-prot_7900.pdb 148.049 2026-07-27 17:11:39 na-prot_8000.pdb 85.05 2026-07-27 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na-prot_12500.pdb 35.898 2026-07-27 17:32:30 na-prot_12600.pdb 62.514 2026-07-27 17:32:58 na-prot_12700.pdb -15.397 2026-07-27 17:33:25 na-prot_12800.pdb 126.532 2026-07-27 17:33:52 na-prot_12900.pdb 80.572 2026-07-27 17:34:19 na-prot_13000.pdb 157.149 2026-07-27 17:34:47 na-prot_13100.pdb 56.749 2026-07-27 17:35:14 na-prot_13200.pdb 7.358 2026-07-27 17:35:41 na-prot_13300.pdb 133.177 2026-07-27 17:36:08 na-prot_13400.pdb 237.386 2026-07-27 17:36:35 na-prot_13500.pdb 191.365 2026-07-27 17:37:02 na-prot_13600.pdb 263.692 2026-07-27 17:37:29 na-prot_13700.pdb 55.152 2026-07-27 17:37:57 na-prot_13800.pdb 227.537 2026-07-27 17:38:24 na-prot_13900.pdb 168.907 2026-07-27 17:38:51 na-prot_14000.pdb 75.61 2026-07-27 17:39:18 na-prot_14100.pdb 83.786 2026-07-27 17:39:45 na-prot_14200.pdb 213.514 2026-07-27 17:40:12 na-prot_14300.pdb 33.759 2026-07-27 17:40:40 na-prot_14400.pdb 423.905 2026-07-27 17:41:08 na-prot_14500.pdb 114.92 2026-07-27 17:41:35 na-prot_14600.pdb 89.683 2026-07-27 17:42:02 na-prot_14700.pdb 16.28 2026-07-27 17:42:29 na-prot_14800.pdb 40.503 2026-07-27 17:42:56 na-prot_14900.pdb 198.607 2026-07-27 17:43:23 na-prot_15000.pdb 203.616 2026-07-27 17:43:50 na-prot_15100.pdb 113.968 2026-07-27 17:44:17 na-prot_15200.pdb -40.862 2026-07-27 17:44:45 na-prot_15300.pdb 280.83 2026-07-27 17:45:12 na-prot_15400.pdb 92.417 2026-07-27 17:45:39 na-prot_15500.pdb 70.587 2026-07-27 17:46:06 na-prot_15600.pdb 171.496 2026-07-27 17:46:34 na-prot_15700.pdb 125.073 2026-07-27 17:47:02 na-prot_15800.pdb 76.003 2026-07-27 17:47:29 na-prot_15900.pdb 91.583 2026-07-27 17:47:56 na-prot_16000.pdb 183.573 2026-07-27 17:48:22 na-prot_16100.pdb 112.282 2026-07-27 17:48:49 na-prot_16200.pdb 62.301 2026-07-27 17:49:16 na-prot_16300.pdb 111.393 2026-07-27 17:49:43 na-prot_16400.pdb 67.632 2026-07-27 17:50:10 na-prot_16500.pdb 28.815 2026-07-27 17:50:37 na-prot_16600.pdb 91.36 2026-07-27 17:51:05 na-prot_16700.pdb 111.859 2026-07-27 17:51:32 na-prot_16800.pdb 27.194 2026-07-27 17:51:59 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-1.16434147107 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_17900.pdb -1.17996830854 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18000.pdb -1.5451947425 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18100.pdb -0.978707443697 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18200.pdb -1.63153694825 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18300.pdb -1.14758518551 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18400.pdb -1.2807794243 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18500.pdb -0.983782533712 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18600.pdb -2.72645310783 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18700.pdb -1.84280846544 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18800.pdb -1.60082198216 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_18900.pdb -0.747066741289 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19000.pdb -1.84738843187 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19100.pdb -2.20463274126 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19200.pdb -0.994197791072 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19300.pdb -0.509645856152 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19400.pdb -1.9078339532 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19500.pdb -2.03028089233 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19600.pdb -0.973443397824 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19700.pdb -3.47877405464 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19800.pdb -0.0188280891885 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19900.pdb -1.598671442 2026-07-27 20:12:29 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_20000.pdb -2.24047761022 2026-07-27 20:12:29 [..]867962210004) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19994.pdb', -1.1312924010340215) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19995.pdb', -1.7017475505900208) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19996.pdb', -1.3093349731883568) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19997.pdb', -1.1020815429614266) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19998.pdb', -2.874212700161788) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_19999.pdb', -1.10198492275711) ('/home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_20000.pdb', -2.2404776102155) 14962.94user 1020.59system 4:28:37elapsed 99%CPU (0avgtext+0avgdata 226172maxresident)k 2282456inputs+10564384outputs (36major+193554083minor)pagefaults 0swaps 2026-07-27 20:12:29 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-07-27 20:12:29 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-07-27 20:12:29 100 best scored structures 2026-07-27 20:12:29 1 na-prot_6.pdb -6.88002467627 2026-07-27 20:12:29 2 na-prot_3146.pdb -6.71452585072 2026-07-27 20:12:29 3 na-prot_417.pdb -6.50490747372 2026-07-27 20:12:29 4 na-prot_590.pdb -6.44444376646 2026-07-27 20:12:29 5 na-prot_23.pdb -6.38222418725 2026-07-27 20:12:29 6 na-prot_14308.pdb -6.3529068139 2026-07-27 20:12:29 7 na-prot_2716.pdb -6.30860462911 2026-07-27 20:12:29 8 na-prot_1.pdb -6.29822104184 2026-07-27 20:12:29 9 na-prot_14579.pdb -6.24494154383 2026-07-27 20:12:29 10 na-prot_15103.pdb -6.1893869557 2026-07-27 20:12:29 11 na-prot_15816.pdb -6.14854151678 2026-07-27 20:12:29 12 na-prot_2095.pdb -6.12037732709 2026-07-27 20:12:29 13 na-prot_4430.pdb -6.06634457551 2026-07-27 20:12:29 14 na-prot_2130.pdb -6.05017555931 2026-07-27 20:12:29 15 na-prot_473.pdb -6.03672277476 2026-07-27 20:12:29 16 na-prot_1725.pdb -5.98373559922 2026-07-27 20:12:29 17 na-prot_5103.pdb -5.98094214873 2026-07-27 20:12:29 18 na-prot_9714.pdb -5.97388102743 2026-07-27 20:12:29 19 na-prot_3300.pdb -5.96045386394 2026-07-27 20:12:29 20 na-prot_17748.pdb -5.94666782873 2026-07-27 20:12:29 21 na-prot_763.pdb -5.94027252929 2026-07-27 20:12:29 22 na-prot_63.pdb -5.92428717245 2026-07-27 20:12:29 23 na-prot_8092.pdb -5.91484220656 2026-07-27 20:12:29 24 na-prot_6042.pdb -5.85519808906 2026-07-27 20:12:29 25 na-prot_879.pdb -5.84121956311 2026-07-27 20:12:29 26 na-prot_1492.pdb -5.82534232463 2026-07-27 20:12:29 27 na-prot_16146.pdb -5.8084477081 2026-07-27 20:12:29 28 na-prot_37.pdb -5.80486636839 2026-07-27 20:12:29 29 na-prot_462.pdb -5.79377846289 2026-07-27 20:12:29 30 na-prot_4746.pdb -5.74007660404 2026-07-27 20:12:29 31 na-prot_8674.pdb -5.72379907209 2026-07-27 20:12:29 32 na-prot_13443.pdb -5.72272721592 2026-07-27 20:12:29 33 na-prot_5756.pdb -5.68047355732 2026-07-27 20:12:29 34 na-prot_1432.pdb -5.65322150897 2026-07-27 20:12:29 35 na-prot_16710.pdb -5.65185690424 2026-07-27 20:12:29 36 na-prot_1761.pdb -5.63816692287 2026-07-27 20:12:29 37 na-prot_6023.pdb -5.61955018764 2026-07-27 20:12:29 38 na-prot_4278.pdb -5.61502780185 2026-07-27 20:12:29 39 na-prot_18.pdb -5.61466522774 2026-07-27 20:12:29 40 na-prot_87.pdb -5.61281542205 2026-07-27 20:12:29 41 na-prot_784.pdb -5.59969993023 2026-07-27 20:12:29 42 na-prot_2727.pdb -5.57422734072 2026-07-27 20:12:29 43 na-prot_183.pdb -5.56479300829 2026-07-27 20:12:29 44 na-prot_1764.pdb -5.55778755356 2026-07-27 20:12:29 45 na-prot_14469.pdb -5.53808462766 2026-07-27 20:12:29 46 na-prot_13720.pdb -5.53029855999 2026-07-27 20:12:29 47 na-prot_3222.pdb -5.52852879071 2026-07-27 20:12:29 48 na-prot_17167.pdb -5.52361214472 2026-07-27 20:12:29 49 na-prot_3715.pdb -5.4713698167 2026-07-27 20:12:29 50 na-prot_13836.pdb -5.4645567695 2026-07-27 20:12:29 51 na-prot_811.pdb -5.44825197359 2026-07-27 20:12:29 52 na-prot_8673.pdb -5.43527798497 2026-07-27 20:12:29 53 na-prot_12907.pdb -5.43297740748 2026-07-27 20:12:29 54 na-prot_7721.pdb -5.41223012119 2026-07-27 20:12:29 55 na-prot_5409.pdb -5.3843454431 2026-07-27 20:12:29 56 na-prot_7292.pdb -5.37317547206 2026-07-27 20:12:29 57 na-prot_2030.pdb -5.37133735036 2026-07-27 20:12:29 58 na-prot_4.pdb -5.31533199928 2026-07-27 20:12:29 59 na-prot_180.pdb -5.29466424865 2026-07-27 20:12:29 60 na-prot_240.pdb -5.2868051548 2026-07-27 20:12:29 61 na-prot_3545.pdb -5.28214220003 2026-07-27 20:12:29 62 na-prot_2361.pdb -5.27505982024 2026-07-27 20:12:29 63 na-prot_11728.pdb -5.26421160606 2026-07-27 20:12:29 64 na-prot_6934.pdb -5.24820825594 2026-07-27 20:12:29 65 na-prot_2608.pdb -5.24631236436 2026-07-27 20:12:29 66 na-prot_11571.pdb -5.24214925451 2026-07-27 20:12:29 67 na-prot_8195.pdb -5.22871538652 2026-07-27 20:12:29 68 na-prot_129.pdb -5.19483305694 2026-07-27 20:12:29 69 na-prot_574.pdb -5.19238615059 2026-07-27 20:12:29 70 na-prot_352.pdb -5.1905861028 2026-07-27 20:12:29 71 na-prot_8035.pdb -5.18197873689 2026-07-27 20:12:29 72 na-prot_891.pdb -5.18004833939 2026-07-27 20:12:29 73 na-prot_10.pdb -5.17947331083 2026-07-27 20:12:29 74 na-prot_11813.pdb -5.17890753119 2026-07-27 20:12:29 75 na-prot_7508.pdb -5.16787892127 2026-07-27 20:12:29 76 na-prot_1632.pdb -5.16066060076 2026-07-27 20:12:29 77 na-prot_1995.pdb -5.15988281259 2026-07-27 20:12:29 78 na-prot_17319.pdb -5.15813754743 2026-07-27 20:12:29 79 na-prot_2611.pdb -5.14236104904 2026-07-27 20:12:29 80 na-prot_1156.pdb -5.13796694005 2026-07-27 20:12:29 81 na-prot_4190.pdb -5.13669713857 2026-07-27 20:12:29 82 na-prot_843.pdb -5.1270154206 2026-07-27 20:12:29 83 na-prot_1922.pdb -5.12465301955 2026-07-27 20:12:29 84 na-prot_759.pdb -5.12383240401 2026-07-27 20:12:29 85 na-prot_150.pdb -5.11494573698 2026-07-27 20:12:29 86 na-prot_7049.pdb -5.09672332631 2026-07-27 20:12:29 87 na-prot_1832.pdb -5.09537498106 2026-07-27 20:12:29 88 na-prot_10169.pdb -5.09282787552 2026-07-27 20:12:29 89 na-prot_2114.pdb -5.09162926057 2026-07-27 20:12:29 90 na-prot_12143.pdb -5.09068032678 2026-07-27 20:12:29 91 na-prot_1067.pdb -5.08901391293 2026-07-27 20:12:29 92 na-prot_10229.pdb -5.0806311426 2026-07-27 20:12:29 93 na-prot_4706.pdb -5.07929842195 2026-07-27 20:12:29 94 na-prot_5048.pdb -5.07573299705 2026-07-27 20:12:29 95 na-prot_873.pdb -5.06613096539 2026-07-27 20:12:29 96 na-prot_2994.pdb -5.06301040202 2026-07-27 20:12:29 97 na-prot_3567.pdb -5.06137635142 2026-07-27 20:12:29 98 na-prot_10359.pdb -5.03866346097 2026-07-27 20:12:29 99 na-prot_14243.pdb -4.99290730776 2026-07-27 20:12:29 100 na-prot_11336.pdb -4.99240645725 2026-07-27 20:12:29 Chains: B 2026-07-27 20:12:44 100 best scored structures 2026-07-27 20:12:44 GRAMM analysis selected for further analysis: prot-na_10 2026-07-27 20:12:44 Cluster #1 with 14 structures 2026-07-27 20:12:44 1 na-prot_3146.pdb -6.71452585072 2026-07-27 20:12:44 2 na-prot_417.pdb -6.50490747372 2026-07-27 20:12:44 3 na-prot_3300.pdb -5.96045386394 2026-07-27 20:12:44 4 na-prot_37.pdb -5.80486636839 2026-07-27 20:12:44 5 na-prot_4746.pdb -5.74007660404 2026-07-27 20:12:44 6 na-prot_13443.pdb -5.72272721592 2026-07-27 20:12:44 7 na-prot_5756.pdb -5.68047355732 2026-07-27 20:12:44 8 na-prot_18.pdb -5.61466522774 2026-07-27 20:12:44 9 na-prot_1764.pdb -5.55778755356 2026-07-27 20:12:44 10 na-prot_4.pdb -5.31533199928 2026-07-27 20:12:44 11 na-prot_180.pdb -5.29466424865 2026-07-27 20:12:44 12 na-prot_7049.pdb -5.09672332631 2026-07-27 20:12:44 13 na-prot_2114.pdb -5.09162926057 2026-07-27 20:12:44 14 na-prot_873.pdb -5.06613096539 2026-07-27 20:12:44 Cluster #2 with 9 structures 2026-07-27 20:12:44 1 na-prot_8674.pdb -5.72379907209 2026-07-27 20:12:44 2 na-prot_2727.pdb -5.57422734072 2026-07-27 20:12:44 3 na-prot_183.pdb -5.56479300829 2026-07-27 20:12:44 4 na-prot_811.pdb -5.44825197359 2026-07-27 20:12:44 5 na-prot_2030.pdb -5.37133735036 2026-07-27 20:12:44 6 na-prot_3545.pdb -5.28214220003 2026-07-27 20:12:44 7 na-prot_2361.pdb -5.27505982024 2026-07-27 20:12:44 8 na-prot_8035.pdb -5.18197873689 2026-07-27 20:12:44 9 na-prot_1156.pdb -5.13796694005 2026-07-27 20:12:44 Cluster #3 with 7 structures 2026-07-27 20:12:44 1 na-prot_590.pdb -6.44444376646 2026-07-27 20:12:44 2 na-prot_23.pdb -6.38222418725 2026-07-27 20:12:44 3 na-prot_473.pdb -6.03672277476 2026-07-27 20:12:44 4 na-prot_1725.pdb -5.98373559922 2026-07-27 20:12:44 5 na-prot_879.pdb -5.84121956311 2026-07-27 20:12:44 6 na-prot_87.pdb -5.61281542205 2026-07-27 20:12:44 7 na-prot_14469.pdb -5.53808462766 2026-07-27 20:12:44 Cluster #4 with 7 structures 2026-07-27 20:12:44 1 na-prot_4278.pdb -5.61502780185 2026-07-27 20:12:44 2 na-prot_784.pdb -5.59969993023 2026-07-27 20:12:44 3 na-prot_17167.pdb -5.52361214472 2026-07-27 20:12:44 4 na-prot_7721.pdb -5.41223012119 2026-07-27 20:12:44 5 na-prot_7292.pdb -5.37317547206 2026-07-27 20:12:44 6 na-prot_11571.pdb -5.24214925451 2026-07-27 20:12:44 7 na-prot_10359.pdb -5.03866346097 2026-07-27 20:12:44 Cluster #5 with 6 structures 2026-07-27 20:12:44 1 na-prot_1492.pdb -5.82534232463 2026-07-27 20:12:44 2 na-prot_462.pdb -5.79377846289 2026-07-27 20:12:44 3 na-prot_6023.pdb -5.61955018764 2026-07-27 20:12:44 4 na-prot_3715.pdb -5.4713698167 2026-07-27 20:12:44 5 na-prot_7508.pdb -5.16787892127 2026-07-27 20:12:44 6 na-prot_1995.pdb -5.15988281259 2026-07-27 20:12:44 Cluster #6 with 5 structures 2026-07-27 20:12:44 1 na-prot_763.pdb -5.94027252929 2026-07-27 20:12:44 2 na-prot_63.pdb -5.92428717245 2026-07-27 20:12:44 3 na-prot_129.pdb -5.19483305694 2026-07-27 20:12:44 4 na-prot_1632.pdb -5.16066060076 2026-07-27 20:12:44 5 na-prot_4706.pdb -5.07929842195 2026-07-27 20:12:44 Sent to refinement: clusters_found|na-prot_3146.pdb|na-prot_8674.pdb|na-prot_590.pdb 2026-07-27 20:12:44 Sent to refinement: clusters_found|na-prot_3146.pdb|na-prot_8674.pdb|na-prot_590.pdb 2026-07-27 20:12:44 DARS clustering end 2026-07-27 20:12:44 MC (refinement) init 2026-07-27 20:12:44 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/ 2026-07-27 20:12:44 Refinement of #1 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/na-prot_3146.pdb 2026-07-27 20:12:44 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_3146/na-prot_3146.pdb 2026-07-27 20:16:48 run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 551, in change_atom_list, change_chains, change_chains1, trans_vec = translation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 262, in translation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 330, in _reconstruct memo[id(x)] = y MemoryError 2026-07-27 20:16:48 Refinement of #2 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/na-prot_8674.pdb 2026-07-27 20:16:48 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb 2026-07-27 20:21:12 Refinement of #3 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/na-prot_590.pdb 2026-07-27 20:21:12 python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb 2026-07-27 20:25:44 start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_3146/na-prot_3146.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_3146/na-prot_3146.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 0 - -539073.35 -847677.32 -251396.04 560000.00 1 R -552259.27 -795854.49 -236404.77 480000.00 T= 15000.0 K progress 0.1 2 R -539073.35 -847677.32 -251396.04 560000.00 T= 14941.18 K progress 0.2 3 T -640870.45 -762920.96 -197949.50 320000.00 T= 14882.36 K progress 0.3 4 R -706703.68 -796988.49 -229715.19 320000.00 T= 14867.655 K progress 0.4 5 T -882517.66 -804019.06 -238498.60 160000.00 T= 14852.95 K progress 0.5 6 T -792211.67 -811881.48 -220330.18 240000.00 T= 14838.245 K progress 0.6 7 R -658023.36 -794831.41 -223191.94 360000.00 T= 14808.835 K progress 0.7 8 R -739912.90 -767460.69 -212452.21 240000.00 T= 14794.13 K progress 0.8 9 R -790439.11 -771210.10 -219229.02 200000.00 T= 14705.9 K progress 0.9 10 R -875946.75 -789261.96 -206684.79 120000.00 T= 14691.195 K progress 1.0 11 R -781911.14 -769014.61 -212896.53 200000.00 T= 14676.49 K progress 1.1 12 R -775373.23 -759442.45 -175930.79 160000.00 T= 14647.08 K progress 1.2 13 R -733061.60 -714458.18 -178603.41 160000.00 T= 14632.375 K progress 1.3 14 R -775373.23 -759442.45 -175930.79 160000.00 T= 14617.67 K progress 1.4 15 T -870893.03 -793457.34 -197435.70 120000.00 T= 14544.145 K progress 1.5 16 R -874810.68 -813397.09 -221413.59 160000.00 T= 14500.03 K progress 1.6 17 R -868943.38 -792556.70 -196386.67 120000.00 T= 14441.21 K progress 1.7 18 R -664530.48 -749319.95 -195210.53 280000.00 T= 14426.505 K progress 1.8 19 R -661254.88 -682856.77 -178398.11 200000.00 T= 14411.8 K progress 1.9 20 R -847744.78 -774668.38 -193076.40 120000.00 T= 14382.39 K progress 2.0 21 R -877485.00 -779242.98 -218242.02 120000.00 T= 14338.275 K progress 2.1 22 R -852415.19 -782830.51 -189584.68 120000.00 T= 14323.57 K progress 2.2 23 R -767185.13 -740856.66 -186328.47 160000.00 T= 14279.455 K progress 2.3 24 R -881272.16 -805540.86 -195731.31 120000.00 T= 14250.045 K progress 2.4 25 R -864423.86 -784364.67 -200059.19 120000.00 T= 14235.34 K progress 2.5 26 T -601205.04 -624131.16 -177073.88 200000.00 T= 14205.93 K progress 2.6 27 R -591878.77 -617116.20 -174762.57 200000.00 T= 14176.52 K progress 2.7 28 R -533983.52 -640305.33 -173678.19 280000.00 T= 14161.815 K progress 2.8 29 R -514832.20 -562354.02 -152478.18 200000.00 T= 14132.405 K progress 2.9 30 T -756531.52 -699399.93 -177131.59 120000.00 T= 14102.995 K progress 3.0 31 R -807759.97 -783483.37 -184276.60 160000.00 T= 14044.175 K progress 3.1 32 T -762909.76 -769832.37 -193077.39 200000.00 T= 14000.06 K progress 3.2 33 R -776639.92 -785121.98 -191517.94 200000.00 T= 13970.65 K progress 3.3 34 R -761881.94 -770364.00 -191517.94 200000.00 T= 13955.945 K progress 3.4 35 R -683529.98 -741431.85 -182098.13 240000.00 T= 13941.24 K progress 3.5 36 T -618092.03 -776143.54 -201948.49 360000.00 T= 13926.535 K progress 3.6 37 T -585863.92 -754152.80 -191711.12 360000.00 T= 13882.42 K progress 3.7 38 R -627823.99 -740371.59 -207452.40 320000.00 T= 13867.715 K progress 3.8 39 R -252713.72 -728657.27 -204056.45 680000.00 T= 13853.01 K progress 3.9 40 R -331663.15 -658512.07 -193151.08 520000.00 T= 13838.305 K progress 4.0 41 T -281433.44 -781259.68 -220173.76 720000.00 T= 13779.485 K progress 4.1 42 R -226471.81 -742016.59 -204455.22 720000.00 T= 13764.78 K progress 4.2 43 R -340501.82 -741405.66 -199096.16 600000.00 T= 13750.075 K progress 4.3 44 R -604198.00 -771624.81 -192573.19 360000.00 T= 13720.665 K progress 4.4 45 T -477067.97 -658995.89 -178072.08 360000.00 T= 13691.255 K progress 4.5 46 R -479455.19 -724784.71 -194670.48 440000.00 T= 13676.55 K progress 4.6 47 R -627298.20 -653860.02 -173438.18 200000.00 T= 13661.845 K progress 4.7 48 R -650077.45 -667712.96 -182364.48 200000.00 T= 13603.025 K progress 4.8 49 T -598614.40 -641128.56 -157485.84 200000.00 T= 13588.32 K progress 4.9 50 R -590630.69 -631064.49 -159566.20 200000.00 T= 13558.91 K progress 5.0 51 R -698230.86 -645951.48 -172279.38 120000.00 T= 13544.205 K progress 5.1 52 R -545391.58 -587217.73 -158173.85 200000.00 T= 13426.565 K progress 5.2 53 R -588061.89 -625696.72 -162365.17 200000.00 T= 13411.86 K progress 5.3 54 R -547175.58 -587661.22 -159514.36 200000.00 T= 13382.45 K progress 5.4 55 R -623332.88 -626573.69 -156759.18 160000.00 T= 13338.335 K progress 5.5 56 R -575883.91 -606154.20 -169729.71 200000.00 T= 13250.105 K progress 5.6 57 R -638388.39 -605947.34 -152441.04 120000.00 T= 13205.99 K progress 5.7 58 T -573751.94 -576979.74 -156772.19 160000.00 T= 13176.58 K progress 5.8 59 R -557543.87 -567887.21 -149656.66 160000.00 T= 13132.465 K progress 5.9 60 R -592576.02 -590120.21 -162455.80 160000.00 T= 13088.35 K progress 6.0 61 R -520612.21 -568046.94 -152565.26 200000.00 T= 13058.94 K progress 6.1 62 R -830007.85 -724592.36 -185415.49 80000.00 T= 12985.415 K progress 6.2 63 R -776091.44 -768909.96 -207181.49 200000.00 T= 12970.71 K progress 6.3 64 R -779169.38 -751163.48 -188005.90 160000.00 T= 12941.3 K progress 6.4 65 R -780016.19 -753512.01 -186504.18 160000.00 T= 12911.89 K progress 6.5 66 T -766464.72 -755510.93 -170953.79 160000.00 T= 12853.07 K progress 6.6 67 R -731285.91 -780094.71 -191191.20 240000.00 T= 12838.365 K progress 6.7 68 T -767211.01 -796864.57 -210346.44 240000.00 T= 12823.66 K progress 6.8 69 R -803912.66 -766771.28 -197141.37 160000.00 T= 12794.25 K progress 6.9 70 R -729812.90 -726080.38 -163732.53 160000.00 T= 12779.545 K progress 7.0 71 T -686220.32 -812940.95 -193279.37 320000.00 T= 12720.725 K progress 7.1 72 T -692857.08 -716907.14 -175949.94 200000.00 T= 12676.61 K progress 7.2 73 T -468147.38 -606780.59 -141366.78 280000.00 T= 12661.905 K progress 7.3 74 T -597223.88 -730934.47 -186289.41 320000.00 T= 12647.2 K progress 7.4 75 T -620071.59 -659504.41 -160567.18 200000.00 T= 12617.79 K progress 7.5 76 R -517081.38 -574474.05 -142607.33 200000.00 T= 12603.085 K progress 7.6 77 T -518801.45 -669172.50 -169628.96 320000.00 T= 12588.38 K progress 7.7 78 R -536742.10 -679220.61 -177521.49 320000.00 T= 12573.675 K progress 7.8 79 T -630283.13 -634883.04 -155400.09 160000.00 T= 12514.855 K progress 7.9 80 R -396962.94 -668406.42 -168556.52 440000.00 T= 12485.445 K progress 8.0 81 T -363296.04 -731490.13 -191805.91 560000.00 T= 12456.035 K progress 8.1 82 R -530053.38 -642132.17 -167921.20 280000.00 T= 12426.625 K progress 8.2 83 R -471029.97 -664884.49 -166145.49 360000.00 T= 12397.215 K progress 8.3 84 T -485049.87 -665391.52 -179658.35 360000.00 T= 12382.51 K progress 8.4 85 R -635588.96 -744709.64 -210879.31 320000.00 T= 12367.805 K progress 8.5 86 T -606281.05 -689220.02 -197061.03 280000.00 T= 12353.1 K progress 8.6 87 T -586740.29 -607468.37 -179271.92 200000.00 T= 12338.395 K progress 8.7 88 R -548264.30 -611202.19 -177062.12 240000.00 T= 12279.575 K progress 8.8 89 R -623212.11 -683918.73 -179293.38 240000.00 T= 12264.87 K progress 8.9 90 T -567088.73 -665114.79 -181973.94 280000.00 T= 12250.165 K progress 9.0 91 R -559221.04 -660306.01 -178915.03 280000.00 T= 12176.64 K progress 9.1 92 R -556255.92 -625612.75 -170643.16 240000.00 T= 12161.935 K progress 9.2 93 R -556882.81 -596161.01 -160721.79 200000.00 T= 12103.115 K progress 9.3 94 R -523273.45 -592881.93 -170391.52 240000.00 T= 12059.0 K progress 9.4 95 R -516967.48 -582056.59 -174910.89 240000.00 T= 12044.295 K progress 9.5 96 R -524572.34 -624043.75 -180528.58 280000.00 T= 12029.59 K progress 9.6 97 R -534687.21 -570899.50 -163787.70 200000.00 T= 12014.885 K progress 9.7 98 R -501407.49 -557230.15 -144177.34 200000.00 T= 11956.065 K progress 9.8 99 T -597508.51 -588462.66 -169045.85 160000.00 T= 11941.36 K progress 9.9 100 R -484763.68 -596123.35 -168640.33 280000.00 T= 11882.54 K progress 10.0 101 T -582531.94 -581027.02 -161504.92 160000.00 T= 11853.13 K progress 10.1 102 T -505518.30 -647328.13 -178190.16 320000.00 T= 11794.31 K progress 10.2 103 R -691615.68 -670754.49 -180861.20 160000.00 T= 11779.605 K progress 10.3 104 R -709123.34 -707003.71 -202119.63 200000.00 T= 11750.195 K progress 10.4 105 R -666620.21 -667469.64 -199150.57 200000.00 T= 11735.49 K progress 10.5 106 T -557288.43 -612758.74 -184529.69 240000.00 T= 11720.785 K progress 10.6 107 R -637824.00 -633543.47 -164280.54 160000.00 T= 11706.08 K progress 10.7 108 R -557499.86 -597307.57 -160192.28 200000.00 T= 11676.67 K progress 10.8 109 R -380623.03 -582631.05 -157991.98 360000.00 T= 11661.965 K progress 10.9 110 T -80347.49 -466639.23 -133708.27 520000.00 T= 11647.26 K progress 11.0 111 R -199344.15 -564868.10 -154476.05 520000.00 T= 11632.555 K progress 11.1 112 R -97335.76 -636393.32 -180942.44 720000.00 T= 11617.85 K progress 11.2 113 R -509393.00 -645223.73 -184169.27 320000.00 T= 11603.145 K progress 11.3 114 R -688477.77 -719145.61 -209332.15 240000.00 T= 11588.44 K progress 11.4 115 R -610759.10 -736366.89 -194392.21 320000.00 T= 11573.735 K progress 11.5 116 R -615075.57 -701077.87 -193997.69 280000.00 T= 11544.325 K progress 11.6 117 R -614800.36 -699296.17 -195504.19 280000.00 T= 11529.62 K progress 11.7 118 T -628045.77 -708772.52 -199273.25 280000.00 T= 11514.915 K progress 11.8 119 R -652989.11 -759874.65 -213114.47 320000.00 T= 11441.39 K progress 11.9 120 T -587440.51 -732631.44 -214809.06 360000.00 T= 11367.865 K progress 12.0 121 T -834505.52 -770020.98 -224484.54 160000.00 T= 11338.455 K progress 12.1 122 T -742117.35 -735602.81 -206514.54 200000.00 T= 11309.045 K progress 12.2 123 R -787510.92 -738520.27 -208990.64 160000.00 T= 11294.34 K progress 12.3 124 R -734124.74 -727883.52 -206241.22 200000.00 T= 11235.52 K progress 12.4 125 T -758854.22 -767765.41 -191088.80 200000.00 T= 11206.11 K progress 12.5 126 R -783635.15 -815996.54 -207638.61 240000.00 T= 11191.405 K progress 12.6 127 T -807962.24 -794060.39 -213901.86 200000.00 T= 11176.7 K progress 12.7 128 R -752329.30 -770403.94 -221925.36 240000.00 T= 11161.995 K progress 12.8 129 T -805527.81 -765919.87 -199607.94 160000.00 T= 11103.175 K progress 12.9 130 R -845668.84 -768417.89 -197250.95 120000.00 T= 11073.765 K progress 13.0 131 T -824952.15 -751906.33 -193045.82 120000.00 T= 11059.06 K progress 13.1 132 R -811553.17 -736186.68 -195366.49 120000.00 T= 11029.65 K progress 13.2 133 R -870102.89 -736242.81 -213860.08 80000.00 T= 11014.945 K progress 13.3 134 R -904011.61 -770153.62 -213858.00 80000.00 T= 10956.125 K progress 13.4 135 R -914512.38 -769395.23 -225117.15 80000.00 T= 10912.01 K progress 13.5 136 T -817821.97 -770455.97 -207366.00 160000.00 T= 10882.6 K progress 13.6 137 T -695395.72 -744338.03 -191057.69 240000.00 T= 10867.895 K progress 13.7 138 R -557369.62 -605269.16 -152100.47 200000.00 T= 10838.485 K progress 13.8 139 R -692526.27 -741263.89 -191262.38 240000.00 T= 10764.96 K progress 13.9 140 T -762960.27 -755453.25 -207507.02 200000.00 T= 10735.55 K progress 14.0 141 T -819971.11 -742588.74 -197382.38 120000.00 T= 10691.435 K progress 14.1 142 R -804648.62 -732439.58 -192209.04 120000.00 T= 10662.025 K progress 14.2 143 R -819567.45 -763245.75 -216321.70 160000.00 T= 10647.32 K progress 14.3 144 R -887613.21 -790458.77 -217154.44 120000.00 T= 10588.5 K progress 14.4 145 R -938524.94 -796360.98 -222163.97 80000.00 T= 10559.09 K progress 14.5 146 R -960606.94 -812787.14 -227819.80 80000.00 T= 10485.565 K progress 14.6 147 R -619101.44 -653220.50 -165880.94 200000.00 T= 10250.285 K progress 14.7 148 R -642777.96 -673931.42 -168846.54 200000.00 T= 10191.465 K progress 14.8 149 R -546591.79 -601941.10 -144650.69 200000.00 T= 10176.76 K progress 14.9 150 T -675191.95 -660242.15 -174949.80 160000.00 T= 10162.055 K progress 15.0 151 R -894065.43 -809736.00 -204329.43 120000.00 T= 10147.35 K progress 15.1 152 R -904339.16 -797469.75 -226869.41 120000.00 T= 9956.185 K progress 15.2 153 R -794968.46 -800100.50 -234867.95 240000.00 T= 9926.775 K progress 15.3 154 T -706580.56 -808056.18 -218524.37 320000.00 T= 9838.545 K progress 15.4 155 R -722077.76 -820353.43 -221724.33 320000.00 T= 9823.84 K progress 15.5 156 T -768678.17 -838455.77 -210222.40 280000.00 T= 9809.135 K progress 15.6 157 T -696549.19 -901654.38 -234894.81 440000.00 T= 9794.43 K progress 15.7 158 T -790522.39 -875378.14 -235144.25 320000.00 T= 9779.725 K progress 15.8 159 R -790149.00 -853171.27 -216977.73 280000.00 T= 9691.495 K progress 15.9 160 R -719030.34 -824241.90 -214788.44 320000.00 T= 9676.79 K progress 16.0 161 R -775156.84 -844944.51 -210212.33 280000.00 T= 9662.085 K progress 16.1 162 T -757524.68 -757571.69 -199952.99 200000.00 T= 9647.38 K progress 16.2 163 T -830265.64 -783787.90 -206477.74 160000.00 T= 9603.265 K progress 16.3 164 T -788556.53 -869089.53 -239467.00 320000.00 T= 9544.445 K progress 16.4 165 T -787183.40 -766977.38 -220206.02 200000.00 T= 9529.74 K progress 16.5 166 T -846522.69 -754684.99 -211837.70 120000.00 T= 9485.625 K progress 16.6 167 T -798032.60 -777233.74 -220798.86 200000.00 T= 9294.46 K progress 16.7 168 R -876696.64 -791217.17 -205479.47 120000.00 T= 9265.05 K progress 16.8 169 T -864173.44 -809866.72 -214306.72 160000.00 T= 9191.525 K progress 16.9 170 R -864413.41 -777149.70 -207263.71 120000.00 T= 9162.115 K progress 17.0 171 R -884759.43 -785056.65 -219702.78 120000.00 T= 9118.0 K progress 17.1 172 R -868553.78 -779462.84 -209090.94 120000.00 T= 9073.885 K progress 17.2 173 T -802979.60 -786986.01 -215993.58 200000.00 T= 9059.18 K progress 17.3 174 T -843767.09 -819539.67 -224227.42 200000.00 T= 9029.77 K progress 17.4 175 T -876031.80 -813896.53 -222135.27 160000.00 T= 8956.245 K progress 17.5 176 R -791797.01 -742806.94 -208990.07 160000.00 T= 8794.49 K progress 17.6 177 R -784424.46 -803476.48 -220947.98 240000.00 T= 8779.785 K progress 17.7 178 T -748992.35 -834336.83 -234655.52 320000.00 T= 8441.57 K progress 17.8 179 R -764099.26 -849499.80 -234599.46 320000.00 T= 8426.865 K progress 17.9 180 R -892616.01 -860004.68 -232611.33 200000.00 T= 8353.34 K progress 18.0 181 T -770145.91 -832281.37 -217864.54 280000.00 T= 8206.29 K progress 18.1 182 T -542878.59 -770504.48 -212374.11 440000.00 T= 8176.88 K progress 18.2 183 R -559428.18 -745172.40 -214255.78 400000.00 T= 8147.47 K progress 18.3 184 T -539366.01 -836493.75 -222872.26 520000.00 T= 8132.765 K progress 18.4 185 T -761991.83 -789199.39 -212792.43 240000.00 T= 8118.06 K progress 18.5 186 R -747231.02 -777439.70 -209791.32 240000.00 T= 8073.945 K progress 18.6 187 T -796215.03 -811369.95 -224845.07 240000.00 T= 8029.83 K progress 18.7 188 T -852327.13 -825746.93 -226580.20 200000.00 T= 7956.305 K progress 18.8 189 R -841486.84 -817850.99 -223635.85 200000.00 T= 7912.19 K progress 18.9 190 T -781744.52 -777453.84 -204290.68 200000.00 T= 7735.73 K progress 19.0 191 T -777698.74 -742006.33 -195692.41 160000.00 T= 7706.32 K progress 19.1 192 T -773134.02 -745483.41 -187650.60 160000.00 T= 7691.615 K progress 19.2 193 R -761882.00 -759155.43 -202726.57 200000.00 T= 7632.795 K progress 19.3 194 R -787772.12 -779615.65 -208156.47 200000.00 T= 7588.68 K progress 19.4 195 R -700814.05 -733167.79 -207646.26 240000.00 T= 7559.27 K progress 19.5 196 T -723082.44 -816648.05 -226434.38 320000.00 T= 7544.565 K progress 19.6 197 R -721077.63 -789409.01 -211668.63 280000.00 T= 7456.335 K progress 19.7 198 R -738192.07 -797191.53 -221000.54 280000.00 T= 7368.105 K progress 19.8 199 T -790320.15 -795719.26 -234600.89 240000.00 T= 7279.875 K progress 19.9 200 R -790320.15 -795719.26 -234600.89 240000.00 T= 7265.17 K progress 20.0 Long traj 201 R -808702.98 -812619.84 -236083.14 240000.00 T= 7235.76 K progress 20.1 202 T -777921.87 -796629.95 -221291.93 240000.00 T= 6985.775 K progress 20.2 203 R -771241.87 -792396.10 -218845.77 240000.00 T= 6971.07 K progress 20.3 204 R -774793.19 -794563.97 -220229.21 240000.00 T= 6956.365 K progress 20.4 205 R -796159.52 -777285.34 -218874.18 200000.00 T= 6838.725 K progress 20.5 206 T -796887.43 -779216.64 -217670.79 200000.00 T= 6779.905 K progress 20.6 207 R -793948.27 -776277.48 -217670.79 200000.00 T= 6750.495 K progress 20.7 208 T -778362.77 -803279.75 -215083.01 240000.00 T= 6662.265 K progress 20.8 209 T -775302.90 -765831.56 -209471.34 200000.00 T= 6603.445 K progress 20.9 210 R -767064.93 -857538.10 -229526.83 320000.00 T= 6529.92 K progress 21.0 211 R -775672.28 -861487.80 -234184.48 320000.00 T= 6500.51 K progress 21.1 212 T -670690.52 -886147.90 -224542.62 440000.00 T= 6471.1 K progress 21.2 213 T -700191.31 -822620.51 -237570.80 360000.00 T= 6441.69 K progress 21.3 214 T -766475.19 -872237.29 -254237.91 360000.00 T= 6426.985 K progress 21.4 215 R -731672.71 -850852.89 -240819.82 360000.00 T= 6397.575 K progress 21.5 216 R -730119.72 -881172.86 -248946.86 400000.00 T= 6368.165 K progress 21.6 217 R -814133.68 -887759.04 -246374.64 320000.00 T= 6324.05 K progress 21.7 218 R -813065.29 -886690.65 -246374.64 320000.00 T= 6177.0 K progress 21.8 219 R -710397.61 -903732.14 -246665.46 440000.00 T= 6147.59 K progress 21.9 220 T -701884.46 -863947.93 -237936.53 400000.00 T= 6118.18 K progress 22.0 221 R -741143.20 -865982.75 -235160.45 360000.00 T= 6088.77 K progress 22.1 222 R -854078.98 -840356.98 -213722.00 200000.00 T= 6059.36 K progress 22.2 223 R -853516.27 -837085.06 -216431.21 200000.00 T= 5985.835 K progress 22.3 224 T -858531.39 -813127.81 -205403.58 160000.00 T= 5927.015 K progress 22.4 225 R -911300.77 -841803.10 -229497.67 160000.00 T= 5897.605 K progress 22.5 226 R -913829.04 -843082.56 -230746.48 160000.00 T= 5809.375 K progress 22.6 227 R -867760.85 -837455.11 -230305.73 200000.00 T= 5750.555 K progress 22.7 228 R -879104.59 -820610.75 -218493.84 160000.00 T= 5677.03 K progress 22.8 229 T -954577.43 -800024.50 -234552.94 80000.00 T= 5574.095 K progress 22.9 230 R -899110.12 -789034.92 -230075.20 120000.00 T= 5559.39 K progress 23.0 231 R -955222.71 -802338.51 -232884.20 80000.00 T= 5544.685 K progress 23.1 232 R -950386.90 -799698.38 -230688.53 80000.00 T= 5324.11 K progress 23.2 233 R -910735.70 -798086.78 -232648.92 120000.00 T= 5309.405 K progress 23.3 234 R -891652.37 -813197.01 -238455.37 160000.00 T= 5294.7 K progress 23.4 235 R -920565.72 -804674.71 -235891.01 120000.00 T= 5265.29 K progress 23.5 236 R -892210.05 -784363.95 -227846.10 120000.00 T= 4985.895 K progress 23.6 237 R -875709.51 -744856.16 -210853.35 80000.00 T= 4971.19 K progress 23.7 238 R -879049.55 -747036.65 -212012.91 80000.00 T= 4882.96 K progress 23.8 239 R -879049.55 -747036.65 -212012.91 80000.00 T= 4868.255 K progress 23.9 240 R -879607.76 -775972.48 -223635.27 120000.00 T= 4706.5 K progress 24.0 241 R -898368.21 -780621.03 -237747.18 120000.00 T= 4559.45 K progress 24.1 242 R -901502.50 -783755.31 -237747.18 120000.00 T= 4382.99 K progress 24.2 243 T -924940.35 -813204.15 -231736.20 120000.00 T= 4368.285 K progress 24.3 244 R -924818.79 -813082.59 -231736.20 120000.00 T= 4133.005 K progress 24.4 245 R -928254.91 -787332.71 -220922.19 80000.00 T= 3912.43 K progress 24.5 246 R -900645.78 -786868.86 -233776.92 120000.00 T= 3883.02 K progress 24.6 247 R -886290.39 -768976.13 -237314.27 120000.00 T= 3721.265 K progress 24.7 248 R -886659.47 -774522.48 -232136.99 120000.00 T= 3647.74 K progress 24.8 249 R -887603.45 -781214.32 -226389.13 120000.00 T= 3412.46 K progress 24.9 250 R -919238.96 -781124.96 -218114.00 80000.00 T= 3118.36 K progress 25.0 251 R -924166.36 -784310.59 -219855.77 80000.00 T= 2941.9 K progress 25.1 252 T -926208.65 -786025.78 -220182.87 80000.00 T= 2883.08 K progress 25.2 253 R -945585.59 -791928.17 -233657.42 80000.00 T= 2383.11 K progress 25.3 254 R -980282.57 -828097.48 -232185.09 80000.00 T= 2118.42 K progress 25.4 255 R -963713.94 -818279.05 -225434.89 80000.00 T= 2074.305 K progress 25.5 256 R -960964.60 -814162.74 -226801.86 80000.00 T= 1986.075 K progress 25.6 257 R -951680.93 -809423.11 -222257.82 80000.00 T= 1383.17 K progress 25.7 258 R -960964.60 -814162.74 -226801.86 80000.00 T= 1192.005 K progress 25.8 259 R -967606.17 -822171.29 -225434.89 80000.00 T= 1059.66 K progress 25.9 msg save long traj Save long msg save best.pdb msg save plot e_step.png Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 771, in fig.savefig("e_step.png", dpi = 500, format = 'png', transparent = False) File "/usr/local/lib/python2.7/dist-packages/matplotlib/figure.py", line 1814, in savefig self.canvas.print_figure(fname, **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backend_bases.py", line 2259, in print_figure **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 507, in print_png FigureCanvasAgg.draw(self) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 422, in draw self.renderer = self.get_renderer(cleared=True) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 444, in get_renderer self.renderer = RendererAgg(w, h, self.figure.dpi) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 92, in __init__ self._renderer = _RendererAgg(int(width), int(height), dpi, debug=False) MemoryError: In RendererAgg: Out of memory Error in run_mc Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 551, in change_atom_list, change_chains, change_chains1, trans_vec = translation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 262, in translation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 330, in _reconstruct memo[id(x)] = y MemoryError start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 0 - -122462.97 -699723.43 -142739.54 720000.00 1 R -128528.84 -707897.63 -140631.21 720000.00 T= 15000.0 K progress 0.1 2 T -194684.35 -654117.11 -140567.24 600000.00 T= 14985.295 K progress 0.2 3 R -176097.60 -631506.64 -144590.96 600000.00 T= 14970.59 K progress 0.3 4 R -52890.41 -632586.73 -140303.68 720000.00 T= 14955.885 K progress 0.4 5 R -76049.18 -656661.34 -139387.84 720000.00 T= 14941.18 K progress 0.5 6 T -97484.93 -621096.56 -156388.37 680000.00 T= 14897.065 K progress 0.6 7 R 186823.69 -542232.21 -150944.10 880000.00 T= 14823.54 K progress 0.7 8 T -38841.59 -598679.92 -160161.66 720000.00 T= 14808.835 K progress 0.8 9 T 34771.54 -568791.53 -156436.93 760000.00 T= 14794.13 K progress 0.9 10 T -138365.51 -596189.00 -142176.51 600000.00 T= 14764.72 K progress 1.0 11 T -170039.41 -615878.22 -154161.18 600000.00 T= 14750.015 K progress 1.1 12 T -170447.70 -594347.91 -136099.79 560000.00 T= 14720.605 K progress 1.2 13 T -270756.45 -594115.66 -156640.79 480000.00 T= 14705.9 K progress 1.3 14 R -172580.84 -694952.46 -157628.37 680000.00 T= 14676.49 K progress 1.4 15 T -312889.92 -656469.41 -136420.51 480000.00 T= 14647.08 K progress 1.5 16 T -290035.69 -638773.08 -131262.61 480000.00 T= 14632.375 K progress 1.6 17 R -378707.94 -611103.71 -127604.23 360000.00 T= 14617.67 K progress 1.7 18 T -375820.25 -640859.99 -134960.26 400000.00 T= 14588.26 K progress 1.8 19 R -382086.80 -649119.13 -132967.66 400000.00 T= 14558.85 K progress 1.9 20 R -177560.81 -573386.66 -124174.15 520000.00 T= 14500.03 K progress 2.0 21 R -212314.63 -562456.82 -129857.80 480000.00 T= 14470.62 K progress 2.1 22 R -238845.80 -591157.48 -127688.32 480000.00 T= 14455.915 K progress 2.2 23 R -354911.71 -660426.99 -134484.72 440000.00 T= 14411.8 K progress 2.3 24 R -185039.26 -580865.10 -124174.15 520000.00 T= 14397.095 K progress 2.4 25 T -438654.47 -632539.28 -126115.20 320000.00 T= 14382.39 K progress 2.5 26 T -356627.31 -582261.88 -134365.43 360000.00 T= 14294.16 K progress 2.6 27 R -349547.23 -581347.59 -128199.64 360000.00 T= 14191.225 K progress 2.7 28 R -349405.55 -606062.06 -143343.50 400000.00 T= 14176.52 K progress 2.8 29 R -306515.51 -676081.74 -150433.77 520000.00 T= 14147.11 K progress 2.9 30 T -320334.77 -682228.88 -158105.88 520000.00 T= 14088.29 K progress 3.0 31 R -143353.79 -703704.20 -159649.59 720000.00 T= 14073.585 K progress 3.1 32 T -332232.99 -727812.96 -164420.03 560000.00 T= 14058.88 K progress 3.2 33 R -332591.76 -730292.97 -162298.79 560000.00 T= 14044.175 K progress 3.3 34 T -312754.04 -748250.23 -164503.81 600000.00 T= 13955.945 K progress 3.4 35 R -299737.05 -774779.18 -164957.87 640000.00 T= 13926.535 K progress 3.5 36 R -274875.11 -653815.35 -141059.76 520000.00 T= 13911.83 K progress 3.6 37 R -314375.51 -676173.12 -158202.39 520000.00 T= 13897.125 K progress 3.7 38 R -300548.13 -704314.37 -156233.76 560000.00 T= 13882.42 K progress 3.8 39 T -53106.16 -695850.51 -157255.65 800000.00 T= 13867.715 K progress 3.9 40 R 18291.59 -691046.57 -170661.84 880000.00 T= 13853.01 K progress 4.0 41 R 79931.67 -640112.90 -159955.44 880000.00 T= 13838.305 K progress 4.1 42 R -444972.40 -629081.40 -135891.00 320000.00 T= 13823.6 K progress 4.2 43 R -486811.33 -657771.80 -149039.54 320000.00 T= 13808.895 K progress 4.3 44 R -358203.39 -652033.04 -146170.35 440000.00 T= 13720.665 K progress 4.4 45 T -196715.65 -608805.03 -147910.62 560000.00 T= 13705.96 K progress 4.5 46 T -311502.45 -551354.49 -160147.96 400000.00 T= 13691.255 K progress 4.6 47 R -233315.51 -610797.94 -142517.58 520000.00 T= 13661.845 K progress 4.7 48 T -162812.89 -698405.35 -144407.54 680000.00 T= 13632.435 K progress 4.8 49 T -321317.44 -699446.38 -141871.06 520000.00 T= 13617.73 K progress 4.9 50 R -234817.83 -647708.47 -147109.36 560000.00 T= 13558.91 K progress 5.0 51 R -265569.21 -629883.62 -155685.58 520000.00 T= 13544.205 K progress 5.1 52 T -279514.44 -644573.61 -154940.83 520000.00 T= 13485.385 K progress 5.2 53 T -165659.61 -694279.57 -151380.04 680000.00 T= 13382.45 K progress 5.3 54 T -359870.25 -720346.60 -159523.65 520000.00 T= 13353.04 K progress 5.4 55 T -270267.14 -744376.49 -165890.65 640000.00 T= 13279.515 K progress 5.5 56 T -379734.99 -647450.83 -132284.16 400000.00 T= 13264.81 K progress 5.6 57 T -420593.78 -677862.45 -142731.33 400000.00 T= 13235.4 K progress 5.7 58 R -483616.85 -694440.26 -149176.59 360000.00 T= 13161.875 K progress 5.8 59 T -308263.29 -657320.47 -130942.82 480000.00 T= 13132.465 K progress 5.9 60 T -384882.20 -660128.14 -124754.06 400000.00 T= 13117.76 K progress 6.0 61 R -394270.54 -669106.46 -125164.08 400000.00 T= 13088.35 K progress 6.1 62 R -316653.16 -640682.95 -115970.21 440000.00 T= 13073.645 K progress 6.2 63 T -325337.38 -652171.23 -113166.15 440000.00 T= 13058.94 K progress 6.3 64 R -239305.13 -664327.51 -134977.62 560000.00 T= 13044.235 K progress 6.4 65 T -183660.78 -641808.63 -141852.15 600000.00 T= 13000.12 K progress 6.5 66 R -417871.75 -685633.70 -132238.05 400000.00 T= 12985.415 K progress 6.6 67 T -235897.37 -728413.54 -147483.84 640000.00 T= 12941.3 K progress 6.7 68 T -280196.18 -701172.15 -139024.03 560000.00 T= 12926.595 K progress 6.8 69 R -277840.14 -698991.24 -138848.90 560000.00 T= 12911.89 K progress 6.9 70 T -242826.46 -688952.89 -153873.57 600000.00 T= 12897.185 K progress 7.0 71 T -303326.38 -709998.77 -153327.61 560000.00 T= 12867.775 K progress 7.1 72 T -280632.68 -690992.82 -149639.86 560000.00 T= 12853.07 K progress 7.2 73 T -304807.84 -747335.02 -157472.83 600000.00 T= 12779.545 K progress 7.3 74 T -243587.67 -728186.18 -155401.49 640000.00 T= 12720.725 K progress 7.4 75 T -353751.58 -749733.02 -164018.56 560000.00 T= 12691.315 K progress 7.5 76 R -348919.50 -743446.47 -165473.03 560000.00 T= 12661.905 K progress 7.6 77 R -332328.54 -738148.77 -154179.77 560000.00 T= 12529.56 K progress 7.7 78 R -322618.14 -736378.01 -146240.13 560000.00 T= 12514.855 K progress 7.8 79 T -365311.55 -739833.75 -145477.80 520000.00 T= 12500.15 K progress 7.9 80 R -440161.35 -803489.35 -156672.00 520000.00 T= 12470.74 K progress 8.0 81 T -541955.12 -845494.18 -176460.94 480000.00 T= 12456.035 K progress 8.1 82 R -589292.30 -888762.59 -180529.71 480000.00 T= 12441.33 K progress 8.2 83 R -493693.37 -828192.02 -185501.34 520000.00 T= 12382.51 K progress 8.3 84 T -423033.62 -814505.49 -168528.13 560000.00 T= 12323.69 K progress 8.4 85 T -330382.22 -819942.72 -190439.50 680000.00 T= 12308.985 K progress 8.5 86 T -404723.54 -805891.80 -158831.74 560000.00 T= 12264.87 K progress 8.6 87 T -465597.98 -808888.54 -176709.43 520000.00 T= 12235.46 K progress 8.7 88 T -396386.65 -798936.40 -157450.25 560000.00 T= 12206.05 K progress 8.8 89 T -259461.04 -848741.77 -170719.27 760000.00 T= 12161.935 K progress 8.9 90 R -298050.61 -719387.04 -138663.58 560000.00 T= 12132.525 K progress 9.0 91 T -355741.17 -731234.30 -144506.87 520000.00 T= 12117.82 K progress 9.1 92 R -416536.62 -775825.84 -160710.78 520000.00 T= 12073.705 K progress 9.2 93 R -401607.52 -759580.86 -162026.66 520000.00 T= 11985.475 K progress 9.3 94 T -358374.85 -736568.50 -141806.35 520000.00 T= 11970.77 K progress 9.4 95 R -445995.59 -810041.84 -155953.75 520000.00 T= 11941.36 K progress 9.5 96 R -485927.27 -800961.87 -164965.39 480000.00 T= 11926.655 K progress 9.6 97 T -390324.79 -782136.47 -168188.33 560000.00 T= 11911.95 K progress 9.7 98 R -243321.76 -800752.48 -162569.27 720000.00 T= 11897.245 K progress 9.8 99 T -92739.30 -815919.55 -156819.75 880000.00 T= 11853.13 K progress 9.9 100 R -181463.20 -789326.93 -152136.27 760000.00 T= 11838.425 K progress 10.0 101 T -215510.19 -722391.59 -133118.60 640000.00 T= 11823.72 K progress 10.1 102 R -117088.71 -758689.10 -158399.61 800000.00 T= 11794.31 K progress 10.2 103 R -95840.88 -776355.79 -159485.09 840000.00 T= 11779.605 K progress 10.3 104 R -264792.45 -744585.40 -160207.05 640000.00 T= 11764.9 K progress 10.4 105 T -248343.00 -752252.89 -176090.11 680000.00 T= 11676.67 K progress 10.5 106 T -207583.33 -758363.96 -169219.37 720000.00 T= 11544.325 K progress 10.6 107 T -217182.33 -734743.60 -162438.73 680000.00 T= 11529.62 K progress 10.7 108 R -126867.37 -803935.35 -162932.02 840000.00 T= 11500.21 K progress 10.8 109 R -78002.84 -789527.11 -168475.73 880000.00 T= 11485.505 K progress 10.9 110 R -217674.20 -779143.63 -158530.57 720000.00 T= 11470.8 K progress 11.0 111 R -227426.10 -714623.27 -152802.83 640000.00 T= 11441.39 K progress 11.1 112 R -293158.96 -738968.26 -154190.70 600000.00 T= 11411.98 K progress 11.2 113 R -234029.91 -720951.24 -153078.66 640000.00 T= 11367.865 K progress 11.3 114 T -417021.47 -778316.87 -158704.60 520000.00 T= 11353.16 K progress 11.4 115 T -365321.22 -729121.39 -156199.83 520000.00 T= 11220.815 K progress 11.5 116 R -342636.48 -779102.42 -163534.06 600000.00 T= 11206.11 K progress 11.6 117 R -364288.73 -727940.14 -156348.59 520000.00 T= 11132.585 K progress 11.7 118 T -225648.86 -643086.21 -142562.65 560000.00 T= 11044.355 K progress 11.8 119 R -312965.83 -578105.45 -134860.38 400000.00 T= 11029.65 K progress 11.9 120 R -223997.62 -597906.99 -146090.63 520000.00 T= 11000.24 K progress 12.0 121 T -280583.72 -647297.80 -153285.92 520000.00 T= 10985.535 K progress 12.1 122 T -322780.64 -694091.17 -148689.48 520000.00 T= 10941.42 K progress 12.2 123 R -326816.68 -695000.22 -151816.46 520000.00 T= 10926.715 K progress 12.3 124 T -169144.79 -674196.19 -134948.60 640000.00 T= 10882.6 K progress 12.4 125 T -440794.19 -727060.03 -153734.16 440000.00 T= 10764.96 K progress 12.5 126 R -388828.98 -714487.61 -154341.38 480000.00 T= 10691.435 K progress 12.6 127 T -119874.73 -651465.93 -148408.81 680000.00 T= 10676.73 K progress 12.7 128 R -106093.69 -668811.83 -157281.86 720000.00 T= 10662.025 K progress 12.8 129 R -108755.59 -599842.93 -148912.66 640000.00 T= 10647.32 K progress 12.9 130 R -264225.40 -548418.37 -155807.02 440000.00 T= 10588.5 K progress 13.0 131 R -251511.42 -535704.39 -155807.02 440000.00 T= 10412.04 K progress 13.1 132 R -304117.03 -660411.31 -163705.72 520000.00 T= 10397.335 K progress 13.2 133 T -232297.49 -584433.25 -127864.24 480000.00 T= 10353.22 K progress 13.3 134 R -489526.00 -714080.60 -135445.40 360000.00 T= 10323.81 K progress 13.4 135 R -561945.31 -735438.27 -146507.04 320000.00 T= 10250.285 K progress 13.5 136 R -505665.83 -727128.01 -138537.82 360000.00 T= 9985.595 K progress 13.6 137 T -353107.26 -747377.43 -165729.83 560000.00 T= 9941.48 K progress 13.7 138 T -298629.73 -662617.57 -156012.16 520000.00 T= 9926.775 K progress 13.8 139 R -509086.99 -708321.90 -160765.09 360000.00 T= 9912.07 K progress 13.9 140 R -406692.66 -664701.65 -181991.01 440000.00 T= 9882.66 K progress 14.0 141 R -409167.41 -667176.40 -181991.01 440000.00 T= 9544.445 K progress 14.1 142 R -356364.98 -648223.42 -148141.56 440000.00 T= 9382.69 K progress 14.2 143 T -360680.95 -680274.62 -160406.33 480000.00 T= 9367.985 K progress 14.3 144 R -332576.14 -677827.68 -134748.45 480000.00 T= 9220.935 K progress 14.4 145 T -81303.75 -728570.31 -152733.44 800000.00 T= 9206.23 K progress 14.5 146 R -54079.50 -706940.35 -147139.15 800000.00 T= 9191.525 K progress 14.6 147 R -86668.32 -696564.48 -150103.84 760000.00 T= 9147.41 K progress 14.7 148 R -32623.70 -764672.45 -147951.24 880000.00 T= 9132.705 K progress 14.8 149 T -50245.48 -821047.32 -189198.15 960000.00 T= 9103.295 K progress 14.9 150 R 61897.95 -778558.24 -159543.81 1000000.00 T= 9088.59 K progress 15.0 151 T 44051.19 -813999.92 -181948.89 1040000.00 T= 9073.885 K progress 15.1 152 R -6892.81 -822960.39 -183932.42 1000000.00 T= 9044.475 K progress 15.2 153 T 73447.74 -826398.00 -180154.26 1080000.00 T= 9029.77 K progress 15.3 154 R -157717.55 -884856.52 -192861.02 920000.00 T= 9015.065 K progress 15.4 155 R -99447.84 -943955.53 -195492.31 1040000.00 T= 8985.655 K progress 15.5 156 T 10732.52 -911945.70 -197321.78 1120000.00 T= 8897.425 K progress 15.6 157 R 34933.37 -805491.38 -159575.25 1000000.00 T= 8794.49 K progress 15.7 158 T -37397.08 -820272.18 -177124.90 960000.00 T= 8706.26 K progress 15.8 159 T -208859.39 -746185.01 -182674.38 720000.00 T= 8662.145 K progress 15.9 160 R -145457.37 -752884.57 -192572.79 800000.00 T= 8544.505 K progress 16.0 161 T -226089.37 -709149.37 -196940.00 680000.00 T= 8368.045 K progress 16.1 162 R -227034.55 -711404.49 -195630.06 680000.00 T= 8206.29 K progress 16.2 163 T -144781.81 -744151.09 -200630.72 800000.00 T= 8059.24 K progress 16.3 164 T -178383.15 -739254.88 -199128.26 760000.00 T= 8015.125 K progress 16.4 165 T -169095.26 -707216.75 -181878.51 720000.00 T= 7809.255 K progress 16.5 166 T -159045.05 -791579.57 -207465.48 840000.00 T= 7779.845 K progress 16.6 167 R -146157.17 -778724.41 -207432.75 840000.00 T= 7735.73 K progress 16.7 168 T -152869.25 -753324.85 -199544.40 800000.00 T= 7676.91 K progress 16.8 169 R -158049.65 -760811.85 -197237.80 800000.00 T= 7544.565 K progress 16.9 170 R -90711.58 -782595.34 -188116.24 880000.00 T= 7529.86 K progress 17.0 171 R -153208.06 -764794.93 -188413.13 800000.00 T= 7515.155 K progress 17.1 172 T -225527.39 -717160.48 -188366.92 680000.00 T= 7485.745 K progress 17.2 173 R -215257.34 -685000.24 -170257.10 640000.00 T= 7456.335 K progress 17.3 174 R -127466.21 -654456.65 -153009.56 680000.00 T= 7397.515 K progress 17.4 175 T -213429.03 -639350.75 -174078.28 600000.00 T= 7368.105 K progress 17.5 176 R -137411.65 -615711.68 -161699.97 640000.00 T= 7294.58 K progress 17.6 177 R -88312.48 -571702.20 -156610.28 640000.00 T= 7279.875 K progress 17.7 178 R -108593.62 -592869.63 -155723.98 640000.00 T= 7221.055 K progress 17.8 179 R -189331.30 -621997.19 -167334.12 600000.00 T= 7176.94 K progress 17.9 180 T -234323.51 -615202.76 -179120.75 560000.00 T= 7162.235 K progress 18.0 181 R -188207.65 -582078.81 -166128.84 560000.00 T= 7132.825 K progress 18.1 182 R -141013.09 -517245.85 -143767.23 520000.00 T= 7103.415 K progress 18.2 183 R -108959.21 -550606.97 -158352.24 600000.00 T= 7074.005 K progress 18.3 184 T -61096.78 -517288.51 -143808.27 600000.00 T= 7044.595 K progress 18.4 185 T -180445.53 -552281.78 -148163.74 520000.00 T= 7015.185 K progress 18.5 186 R -224345.89 -554594.53 -149751.36 480000.00 T= 7000.48 K progress 18.6 187 R -305492.55 -587049.05 -158443.50 440000.00 T= 6971.07 K progress 18.7 188 R -209477.46 -542227.66 -147249.80 480000.00 T= 6941.66 K progress 18.8 189 R -225736.88 -561195.53 -144541.35 480000.00 T= 6926.955 K progress 18.9 190 R -74795.22 -524077.90 -150717.33 600000.00 T= 6765.2 K progress 19.0 191 R -70690.00 -549734.83 -160955.16 640000.00 T= 6735.79 K progress 19.1 192 R -122972.65 -525822.80 -157149.85 560000.00 T= 6662.265 K progress 19.2 193 R -127060.59 -525731.43 -161329.16 560000.00 T= 6574.035 K progress 19.3 194 R -128683.49 -524779.24 -163904.26 560000.00 T= 6441.69 K progress 19.4 195 R -241327.44 -559998.28 -161329.16 480000.00 T= 6382.87 K progress 19.5 196 R -243387.38 -560831.13 -162556.25 480000.00 T= 6368.165 K progress 19.6 197 R -107458.89 -507111.63 -160347.26 560000.00 T= 6235.82 K progress 19.7 198 R -102794.86 -502355.65 -160439.22 560000.00 T= 6191.705 K progress 19.8 199 R -102523.48 -502084.27 -160439.22 560000.00 T= 6162.295 K progress 19.9 200 T -122438.68 -482100.98 -160337.70 520000.00 T= 6147.59 K progress 20.0 Long traj 201 T -177074.46 -458555.53 -158518.93 440000.00 T= 6088.77 K progress 20.1 202 R -128647.03 -423395.79 -145251.24 440000.00 T= 6029.95 K progress 20.2 203 R -66535.32 -417150.66 -129384.66 480000.00 T= 5985.835 K progress 20.3 204 T -235433.09 -470970.95 -124462.14 360000.00 T= 5956.425 K progress 20.4 205 R -197279.32 -474169.60 -123109.72 400000.00 T= 5941.72 K progress 20.5 206 T -288028.49 -500271.04 -147757.45 360000.00 T= 5927.015 K progress 20.6 207 R -322754.12 -491539.58 -151214.54 320000.00 T= 5912.31 K progress 20.7 208 T -237030.66 -466318.96 -130711.70 360000.00 T= 5897.605 K progress 20.8 209 R -346790.34 -443893.42 -102896.92 200000.00 T= 5882.9 K progress 20.9 210 R -345697.46 -436011.23 -109686.23 200000.00 T= 5794.67 K progress 21.0 211 R -272738.62 -467124.06 -125614.55 320000.00 T= 5735.85 K progress 21.1 212 R -331979.57 -424646.33 -107333.24 200000.00 T= 5706.44 K progress 21.2 213 R -335561.13 -424592.64 -110968.48 200000.00 T= 5677.03 K progress 21.3 214 T -304516.18 -384619.55 -119896.64 200000.00 T= 5647.62 K progress 21.4 215 R -331745.73 -370506.03 -121239.71 160000.00 T= 5618.21 K progress 21.5 216 R -336852.04 -381164.63 -115687.41 160000.00 T= 5603.505 K progress 21.6 217 R -330179.51 -373161.85 -117017.66 160000.00 T= 5529.98 K progress 21.7 218 T -290546.43 -325316.46 -125229.97 160000.00 T= 5515.275 K progress 21.8 219 R -284535.22 -339803.89 -104731.33 160000.00 T= 5485.865 K progress 21.9 220 R -289161.41 -336197.37 -112964.04 160000.00 T= 5412.34 K progress 22.0 221 R -287496.13 -336502.99 -110993.14 160000.00 T= 5382.93 K progress 22.1 222 R -279625.58 -293589.26 -106036.32 120000.00 T= 5368.225 K progress 22.2 223 T -278033.18 -297810.27 -100222.91 120000.00 T= 5353.52 K progress 22.3 224 T -243548.91 -278514.95 -85033.96 120000.00 T= 5338.815 K progress 22.4 225 T -250758.24 -282875.50 -87882.74 120000.00 T= 5279.995 K progress 22.5 226 R -253857.45 -282873.79 -90983.67 120000.00 T= 5265.29 K progress 22.6 227 T -274416.88 -294838.91 -99577.96 120000.00 T= 5250.585 K progress 22.7 228 R -268713.05 -289128.11 -99584.94 120000.00 T= 5221.175 K progress 22.8 229 T -272479.84 -294396.55 -98083.28 120000.00 T= 5191.765 K progress 22.9 230 T -318961.24 -324378.52 -114582.73 120000.00 T= 5177.06 K progress 23.0 231 T -308702.83 -419210.54 -129492.29 240000.00 T= 5162.355 K progress 23.1 232 T -269090.17 -389217.29 -119872.88 240000.00 T= 5074.125 K progress 23.2 233 T -398170.77 -402586.04 -115584.72 120000.00 T= 5044.715 K progress 23.3 234 R -395666.34 -429090.45 -126575.89 160000.00 T= 5030.01 K progress 23.4 235 R -398129.44 -404112.45 -114017.00 120000.00 T= 4971.19 K progress 23.5 236 R -404264.88 -405528.71 -118736.17 120000.00 T= 4956.485 K progress 23.6 237 T -495919.83 -434971.92 -140947.91 80000.00 T= 4882.96 K progress 23.7 238 R -488787.52 -426619.00 -142168.52 80000.00 T= 4838.845 K progress 23.8 239 T -553898.93 -431622.14 -162276.79 40000.00 T= 4780.025 K progress 23.9 240 R -525215.10 -444831.44 -160383.66 80000.00 T= 4691.795 K progress 24.0 241 R -515712.44 -437265.13 -158447.31 80000.00 T= 4588.86 K progress 24.1 242 R -544991.61 -423230.25 -161761.36 40000.00 T= 4574.155 K progress 24.2 243 T -552236.38 -422741.93 -169494.44 40000.00 T= 4559.45 K progress 24.3 244 T -524374.38 -410296.52 -154077.86 40000.00 T= 4544.745 K progress 24.4 245 T -526587.24 -407472.88 -159114.37 40000.00 T= 4515.335 K progress 24.5 246 T -576708.04 -432366.10 -184341.94 40000.00 T= 4471.22 K progress 24.6 247 T -581308.19 -475644.98 -185663.21 80000.00 T= 4397.695 K progress 24.7 248 T -558391.65 -446050.07 -192341.59 80000.00 T= 4353.58 K progress 24.8 249 T -587091.44 -467842.03 -199249.41 80000.00 T= 4338.875 K progress 24.9 250 T -662312.02 -511784.12 -230527.90 80000.00 T= 4324.17 K progress 25.0 251 R -726195.78 -522596.41 -243599.37 40000.00 T= 4309.465 K progress 25.1 252 T -624794.65 -499540.01 -205254.64 80000.00 T= 4265.35 K progress 25.2 253 T -726507.28 -520678.56 -245828.72 40000.00 T= 4250.645 K progress 25.3 254 R -726782.34 -520953.62 -245828.72 40000.00 T= 3691.855 K progress 25.4 255 T -683797.61 -531074.74 -232722.87 80000.00 T= 3221.295 K progress 25.5 256 R -613361.37 -489977.30 -203384.07 80000.00 T= 3191.885 K progress 25.6 257 T -627014.85 -473905.13 -193109.72 40000.00 T= 3162.475 K progress 25.7 258 R -619863.48 -470096.63 -189766.85 40000.00 T= 3147.77 K progress 25.8 259 T -619298.34 -470428.46 -188869.88 40000.00 T= 3103.655 K progress 25.9 260 R -608198.21 -487006.00 -201192.22 80000.00 T= 3088.95 K progress 26.0 261 R -619822.39 -459977.58 -199844.81 40000.00 T= 3074.245 K progress 26.1 262 T -656698.11 -487844.69 -208853.42 40000.00 T= 3000.72 K progress 26.2 263 R -664451.92Segmentation fault (core dumped) start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 0 - -398892.77 -740373.19 -218519.58 560000.00 1 R -186895.40 -646947.97 -179947.43 640000.00 T= 14985.295 K progress 0.1 2 R -351629.87 -613868.47 -177761.41 440000.00 T= 14955.885 K progress 0.2 3 T -380057.27 -639975.01 -180082.26 440000.00 T= 14941.18 K progress 0.3 4 R -377645.13 -637709.97 -179935.16 440000.00 T= 14926.475 K progress 0.4 5 T -420197.98 -642634.21 -177563.77 400000.00 T= 14911.77 K progress 0.5 6 R -331153.99 -608726.46 -162427.54 440000.00 T= 14897.065 K progress 0.6 7 T -231139.61 -589177.67 -161961.94 520000.00 T= 14882.36 K progress 0.7 8 R -304576.28 -629505.12 -155071.16 480000.00 T= 14867.655 K progress 0.8 9 T -303119.02 -621794.37 -161324.65 480000.00 T= 14852.95 K progress 0.9 10 R -302928.52 -621603.87 -161324.65 480000.00 T= 14823.54 K progress 1.0 11 R -301630.92 -621603.87 -160027.05 480000.00 T= 14808.835 K progress 1.1 12 T -338346.56 -626313.86 -152032.70 440000.00 T= 14779.425 K progress 1.2 13 R -423442.40 -681820.99 -181621.40 440000.00 T= 14750.015 K progress 1.3 14 T -533735.53 -769480.50 -204255.03 440000.00 T= 14735.31 K progress 1.4 15 T -397384.81 -665134.07 -172250.74 440000.00 T= 14691.195 K progress 1.5 16 T -498344.79 -745826.39 -192518.40 440000.00 T= 14676.49 K progress 1.6 17 R -476295.64 -826359.24 -209936.40 560000.00 T= 14632.375 K progress 1.7 18 R -262803.74 -840244.81 -222558.93 800000.00 T= 14602.965 K progress 1.8 19 T -339134.49 -1024701.65 -274432.83 960000.00 T= 14558.85 K progress 1.9 20 T -261046.37 -1029115.77 -271930.60 1040000.00 T= 14544.145 K progress 2.0 21 R -162231.33 -968728.59 -273502.74 1080000.00 T= 14500.03 K progress 2.1 22 R -408380.20 -1005383.95 -282996.24 880000.00 T= 14470.62 K progress 2.2 23 R -526719.98 -1067434.74 -299285.24 840000.00 T= 14455.915 K progress 2.3 24 R -638182.64 -991662.50 -286520.13 640000.00 T= 14426.505 K progress 2.4 25 T -674507.58 -932610.38 -261897.19 520000.00 T= 14382.39 K progress 2.5 26 T -747851.41 -996458.63 -271392.78 520000.00 T= 14352.98 K progress 2.6 27 T -644745.21 -1035627.55 -289117.67 680000.00 T= 14308.865 K progress 2.7 28 T -747052.70 -993854.04 -273198.66 520000.00 T= 14294.16 K progress 2.8 29 T -689973.00 -1007795.29 -282177.71 600000.00 T= 14250.045 K progress 2.9 30 R -689403.88 -1006202.78 -283201.10 600000.00 T= 14220.635 K progress 3.0 31 R -636204.89 -1001675.71 -274529.18 640000.00 T= 14176.52 K progress 3.1 32 R -580482.85 -1121525.96 -298956.89 840000.00 T= 14073.585 K progress 3.2 33 T -610384.45 -1012463.32 -277921.13 680000.00 T= 14044.175 K progress 3.3 34 R -445809.60 -849899.56 -235910.04 640000.00 T= 14000.06 K progress 3.4 35 R -438562.06 -875332.31 -243229.75 680000.00 T= 13970.65 K progress 3.5 36 T -449636.38 -843236.13 -246400.25 640000.00 T= 13955.945 K progress 3.6 37 T -401247.45 -868154.40 -253093.05 720000.00 T= 13853.01 K progress 3.7 38 T -610506.61 -879813.01 -250693.60 520000.00 T= 13838.305 K progress 3.8 39 T -601945.42 -884554.41 -237391.01 520000.00 T= 13823.6 K progress 3.9 40 T -513588.54 -902380.12 -251208.42 640000.00 T= 13808.895 K progress 4.0 41 R -555280.54 -997233.70 -278046.84 720000.00 T= 13794.19 K progress 4.1 42 T -591226.23 -1005473.21 -265753.02 680000.00 T= 13779.485 K progress 4.2 43 T -439076.73 -1016438.83 -262637.90 840000.00 T= 13764.78 K progress 4.3 44 T -332720.67 -948918.00 -263802.67 880000.00 T= 13750.075 K progress 4.4 45 R -383077.26 -891821.77 -251255.49 760000.00 T= 13735.37 K progress 4.5 46 T -588142.80 -1001114.61 -307028.20 720000.00 T= 13720.665 K progress 4.6 47 R -659281.57 -1004710.91 -294570.66 640000.00 T= 13705.96 K progress 4.7 48 R -652787.44 -997803.97 -294983.47 640000.00 T= 13603.025 K progress 4.8 49 T -377447.73 -917132.52 -260315.21 800000.00 T= 13426.565 K progress 4.9 50 T -557395.59 -971054.68 -266340.90 680000.00 T= 13411.86 K progress 5.0 51 R -554181.24 -847668.06 -226513.18 520000.00 T= 13397.155 K progress 5.1 52 R -552680.79 -846167.60 -226513.18 520000.00 T= 13382.45 K progress 5.2 53 T -575908.16 -867839.88 -228068.28 520000.00 T= 13367.745 K progress 5.3 54 T -458237.06 -872024.38 -226212.69 640000.00 T= 13353.04 K progress 5.4 55 T -623205.51 -866377.23 -236828.28 480000.00 T= 13338.335 K progress 5.5 56 T -567106.82 -891634.50 -235472.32 560000.00 T= 13323.63 K progress 5.6 57 R -590344.61 -881910.64 -228433.97 520000.00 T= 13279.515 K progress 5.7 58 T -601418.25 -846584.85 -234833.40 480000.00 T= 13235.4 K progress 5.8 59 R -523426.38 -943260.58 -260165.80 680000.00 T= 13220.695 K progress 5.9 60 R -669532.63 -932583.80 -256948.83 520000.00 T= 13191.285 K progress 6.0 61 R -651290.56 -964312.77 -286977.79 600000.00 T= 13117.76 K progress 6.1 62 T -391027.22 -866582.44 -244444.78 720000.00 T= 13058.94 K progress 6.2 63 R -422706.60 -915727.99 -266978.61 760000.00 T= 13029.53 K progress 6.3 64 T -615736.82 -975198.55 -280538.27 640000.00 T= 13000.12 K progress 6.4 65 T -435458.02 -922994.03 -272463.98 760000.00 T= 12970.71 K progress 6.5 66 T -563769.42 -928857.72 -274911.69 640000.00 T= 12941.3 K progress 6.6 67 T -457792.37 -877150.61 -260641.76 680000.00 T= 12911.89 K progress 6.7 68 R -264254.61 -781159.71 -243094.90 760000.00 T= 12897.185 K progress 6.8 69 T -347810.45 -728609.68 -219200.77 600000.00 T= 12853.07 K progress 6.9 70 R -342428.09 -728786.15 -213641.94 600000.00 T= 12779.545 K progress 7.0 71 R -342428.09 -728786.15 -213641.94 600000.00 T= 12691.315 K progress 7.1 72 R -265409.45 -701151.67 -204257.78 640000.00 T= 12647.2 K progress 7.2 73 R -182022.38 -728771.91 -213250.47 760000.00 T= 12617.79 K progress 7.3 74 R -340518.92 -730693.60 -209825.31 600000.00 T= 12603.085 K progress 7.4 75 R -339648.15 -722202.94 -217445.22 600000.00 T= 12558.97 K progress 7.5 76 R -283984.78 -713495.17 -210489.61 640000.00 T= 12529.56 K progress 7.6 77 T -355164.67 -775923.50 -219241.17 640000.00 T= 12514.855 K progress 7.7 78 R -353692.72 -809465.78 -224226.94 680000.00 T= 12500.15 K progress 7.8 79 T -592673.80 -836747.28 -235926.52 480000.00 T= 12485.445 K progress 7.9 80 T -459627.66 -854743.57 -244884.09 640000.00 T= 12470.74 K progress 8.0 81 R -401779.58 -938554.98 -263224.60 800000.00 T= 12411.92 K progress 8.1 82 T -641358.32 -962159.82 -279198.50 600000.00 T= 12397.215 K progress 8.2 83 T -541809.63 -995391.29 -266418.34 720000.00 T= 12382.51 K progress 8.3 84 T -325503.76 -883196.29 -242307.47 800000.00 T= 12367.805 K progress 8.4 85 T -352649.61 -1006735.04 -305914.57 960000.00 T= 12353.1 K progress 8.5 86 T -289952.61 -1056885.12 -313067.49 1080000.00 T= 12338.395 K progress 8.6 87 R -283480.99 -1108923.97 -334557.02 1160000.00 T= 12294.28 K progress 8.7 88 R -382277.83 -1082544.67 -339733.16 1040000.00 T= 12264.87 K progress 8.8 89 T -202415.25 -999562.40 -282852.85 1080000.00 T= 12206.05 K progress 8.9 90 T -301130.53 -950813.66 -270316.86 920000.00 T= 12176.64 K progress 9.0 91 T -430529.21 -982097.56 -288431.65 840000.00 T= 12147.23 K progress 9.1 92 R -235194.73 -871608.76 -243585.97 880000.00 T= 12132.525 K progress 9.2 93 T -357134.15 -899169.96 -257964.19 800000.00 T= 12117.82 K progress 9.3 94 T -601895.36 -1003959.97 -277935.39 680000.00 T= 12088.41 K progress 9.4 95 T -533252.88 -1099748.33 -313504.56 880000.00 T= 12073.705 K progress 9.5 96 R -477104.97 -1026296.63 -290808.34 840000.00 T= 12059.0 K progress 9.6 97 R -408254.53 -994507.38 -293747.15 880000.00 T= 12044.295 K progress 9.7 98 T -305722.47 -954335.67 -271386.80 920000.00 T= 12029.59 K progress 9.8 99 T -273333.01 -822334.27 -250998.74 800000.00 T= 12014.885 K progress 9.9 100 R -93972.27 -755154.83 -218817.44 880000.00 T= 11985.475 K progress 10.0 101 R -391152.00 -762066.93 -229085.07 600000.00 T= 11970.77 K progress 10.1 102 T -401555.96 -774344.55 -227211.41 600000.00 T= 11911.95 K progress 10.2 103 T -161957.50 -776118.91 -225838.59 840000.00 T= 11838.425 K progress 10.3 104 R -361302.41 -895292.04 -266010.38 800000.00 T= 11823.72 K progress 10.4 105 T -394420.51 -855518.91 -258901.60 720000.00 T= 11794.31 K progress 10.5 106 R -400434.06 -862781.90 -257652.16 720000.00 T= 11779.605 K progress 10.6 107 T -400421.05 -868461.55 -251959.50 720000.00 T= 11735.49 K progress 10.7 108 R -300374.33 -787469.76 -232904.57 720000.00 T= 11676.67 K progress 10.8 109 R -262897.79 -676703.80 -186194.00 600000.00 T= 11661.965 K progress 10.9 110 T -216552.74 -752109.43 -224443.30 760000.00 T= 11647.26 K progress 11.0 111 T -366395.59 -713543.88 -212851.71 560000.00 T= 11617.85 K progress 11.1 112 T -257807.99 -658160.73 -199647.26 600000.00 T= 11588.44 K progress 11.2 113 R -196582.00 -734179.85 -222402.15 760000.00 T= 11559.03 K progress 11.3 114 T -329465.62 -800961.55 -248504.07 720000.00 T= 11529.62 K progress 11.4 115 R -299537.66 -782815.31 -236722.35 720000.00 T= 11367.865 K progress 11.5 116 R -282891.88 -830960.72 -251931.16 800000.00 T= 11353.16 K progress 11.6 117 T -475054.91 -831086.48 -243968.43 600000.00 T= 11309.045 K progress 11.7 118 R -346682.93 -846988.01 -259694.91 760000.00 T= 11250.225 K progress 11.8 119 T -338693.53 -773472.86 -245220.67 680000.00 T= 11235.52 K progress 11.9 120 R -364234.90 -747402.52 -216832.37 600000.00 T= 11206.11 K progress 12.0 121 T -228970.31 -765809.84 -223160.47 760000.00 T= 11191.405 K progress 12.1 122 T -655985.61 -813080.25 -242905.36 400000.00 T= 11176.7 K progress 12.2 123 R -678255.67 -832043.92 -246211.75 400000.00 T= 11103.175 K progress 12.3 124 R -439310.50 -771545.76 -227764.73 560000.00 T= 11059.06 K progress 12.4 125 T -419521.83 -719124.46 -220397.37 520000.00 T= 11029.65 K progress 12.5 126 T -419699.44 -738684.55 -201014.89 520000.00 T= 11014.945 K progress 12.6 127 T -452365.52 -754623.37 -217742.15 520000.00 T= 11000.24 K progress 12.7 128 T -360884.27 -767253.12 -233631.14 640000.00 T= 10985.535 K progress 12.8 129 T -305971.80 -697065.81 -208905.99 600000.00 T= 10970.83 K progress 12.9 130 T -477391.39 -752556.33 -204835.06 480000.00 T= 10956.125 K progress 13.0 131 R -511409.73 -775957.23 -215452.51 480000.00 T= 10882.6 K progress 13.1 132 R -460254.81 -803076.75 -217178.06 560000.00 T= 10867.895 K progress 13.2 133 R -507895.22 -757787.03 -230108.19 480000.00 T= 10853.19 K progress 13.3 134 R -508836.71 -764740.78 -224095.93 480000.00 T= 10794.37 K progress 13.4 135 T -417180.72 -749013.94 -228166.77 560000.00 T= 10779.665 K progress 13.5 136 T -464185.77 -795945.87 -228239.90 560000.00 T= 10735.55 K progress 13.6 137 R -466032.33 -796557.09 -229475.25 560000.00 T= 10691.435 K progress 13.7 138 R -407754.75 -870144.88 -257609.87 720000.00 T= 10662.025 K progress 13.8 139 R -508723.90 -798361.22 -230362.68 520000.00 T= 10632.615 K progress 13.9 140 T -593357.64 -723203.19 -230154.45 360000.00 T= 10617.91 K progress 14.0 141 T -331702.66 -809873.97 -241828.69 720000.00 T= 10559.09 K progress 14.1 142 R -397632.01 -886693.32 -270938.68 760000.00 T= 10544.385 K progress 14.2 143 T -534179.07 -875388.40 -258790.67 600000.00 T= 10529.68 K progress 14.3 144 R -490530.89 -845526.15 -245004.74 600000.00 T= 10514.975 K progress 14.4 145 R -509186.13 -851842.12 -257344.01 600000.00 T= 10500.27 K progress 14.5 146 R -491990.66 -847330.04 -244660.62 600000.00 T= 10485.565 K progress 14.6 147 T -397927.51 -806219.06 -231708.45 640000.00 T= 10470.86 K progress 14.7 148 T -431766.91 -717856.63 -193910.29 480000.00 T= 10456.155 K progress 14.8 149 R -399496.81 -775182.41 -224314.40 600000.00 T= 10397.335 K progress 14.9 150 R -351228.74 -684021.93 -187206.81 520000.00 T= 10382.63 K progress 15.0 151 T -499775.74 -782060.44 -197715.30 480000.00 T= 10367.925 K progress 15.1 152 T -527660.85 -896857.20 -230803.66 600000.00 T= 10264.99 K progress 15.2 153 R -515791.56 -785990.02 -209801.54 480000.00 T= 10250.285 K progress 15.3 154 R -369359.81 -797229.29 -212130.52 640000.00 T= 10220.875 K progress 15.4 155 R -386464.81 -814283.37 -212181.44 640000.00 T= 10206.17 K progress 15.5 156 R -507484.74 -871433.21 -236051.53 600000.00 T= 10191.465 K progress 15.6 157 R -589805.70 -879277.50 -230528.20 520000.00 T= 10176.76 K progress 15.7 158 R -617893.02 -840549.37 -217343.66 440000.00 T= 10162.055 K progress 15.8 159 R -588996.73 -882037.26 -226959.47 520000.00 T= 10147.35 K progress 15.9 160 T -291930.31 -850074.94 -241855.37 800000.00 T= 10088.53 K progress 16.0 161 R -404289.17 -830812.81 -213476.36 640000.00 T= 10073.825 K progress 16.1 162 T -536414.11 -888150.35 -248263.76 600000.00 T= 10044.415 K progress 16.2 163 R -559626.61 -980424.99 -259201.61 680000.00 T= 10000.3 K progress 16.3 164 R -548412.02 -898550.48 -249861.54 600000.00 T= 9985.595 K progress 16.4 165 R -583005.43 -866380.56 -236624.87 520000.00 T= 9941.48 K progress 16.5 166 T -592860.94 -894854.57 -258006.37 560000.00 T= 9912.07 K progress 16.6 167 R -619686.59 -957258.53 -262428.06 600000.00 T= 9765.02 K progress 16.7 168 T -639046.18 -967771.53 -271274.65 600000.00 T= 9750.315 K progress 16.8 169 T -635063.21 -978092.62 -256970.59 600000.00 T= 9720.905 K progress 16.9 170 R -576326.45 -904652.59 -231673.86 560000.00 T= 9706.2 K progress 17.0 171 R -348481.99 -850803.58 -217678.41 720000.00 T= 9647.38 K progress 17.1 172 R -374919.61 -797905.81 -217013.80 640000.00 T= 9632.675 K progress 17.2 173 R -404476.31 -856204.17 -228272.14 680000.00 T= 9617.97 K progress 17.3 174 T -503239.21 -888838.11 -254401.10 640000.00 T= 9603.265 K progress 17.4 175 R -757234.73 -1026561.39 -290673.34 560000.00 T= 9573.855 K progress 17.5 176 R -903612.23 -1087262.86 -296349.38 480000.00 T= 9456.215 K progress 17.6 177 R -929274.16 -1114279.58 -294994.58 480000.00 T= 9338.575 K progress 17.7 178 R -907473.79 -1091080.29 -296393.50 480000.00 T= 8853.31 K progress 17.8 179 R -915154.48 -1101040.63 -294113.85 480000.00 T= 8765.08 K progress 17.9 180 R -800173.62 -1002798.21 -277375.41 480000.00 T= 8632.735 K progress 18.0 181 R -815342.38 -1010659.74 -284682.64 480000.00 T= 8573.915 K progress 18.1 182 R -730821.81 -970497.29 -280324.53 520000.00 T= 8485.685 K progress 18.2 183 T -778435.46 -987423.33 -271012.13 480000.00 T= 8294.52 K progress 18.3 184 R -724148.02 -911486.30 -252661.71 440000.00 T= 8265.11 K progress 18.4 185 T -709642.33 -920337.78 -269304.55 480000.00 T= 8206.29 K progress 18.5 186 R -821072.73 -953128.01 -267944.72 400000.00 T= 8191.585 K progress 18.6 187 R -753165.25 -932044.55 -261120.70 440000.00 T= 7868.075 K progress 18.7 188 R -729118.74 -946945.72 -262173.02 480000.00 T= 7853.37 K progress 18.8 189 T -512231.24 -938151.87 -254079.37 680000.00 T= 7809.255 K progress 18.9 190 R -632710.95 -1030865.63 -281845.33 680000.00 T= 7765.14 K progress 19.0 191 R -676539.01 -941431.12 -255107.89 520000.00 T= 7735.73 K progress 19.1 192 T -622843.84 -944387.10 -278456.74 600000.00 T= 7676.91 K progress 19.2 193 R -770361.55 -1054978.63 -275382.91 560000.00 T= 7662.205 K progress 19.3 194 T -777824.79 -985083.77 -272741.02 480000.00 T= 7573.975 K progress 19.4 195 R -751528.06 -964153.09 -267374.97 480000.00 T= 7515.155 K progress 19.5 196 R -633407.35 -1036761.62 -276645.73 680000.00 T= 7456.335 K progress 19.6 197 T -621429.02 -1074818.45 -306610.57 760000.00 T= 7382.81 K progress 19.7 198 T -606647.58 -999493.80 -287153.79 680000.00 T= 7368.105 K progress 19.8 199 T -643881.47 -960618.00 -283263.47 600000.00 T= 7353.4 K progress 19.9 200 R -879617.46 -1002586.08 -277031.39 400000.00 T= 7294.58 K progress 20.0 Long traj 201 R -854895.13 -986617.20 -268277.93 400000.00 T= 7221.055 K progress 20.1 202 T -838847.04 -965422.38 -273424.67 400000.00 T= 7147.53 K progress 20.2 203 R -807723.51 -985596.45 -262127.06 440000.00 T= 7118.12 K progress 20.3 204 R -808121.12 -945281.51 -262839.61 400000.00 T= 7059.3 K progress 20.4 205 R -808693.08 -945853.47 -262839.61 400000.00 T= 7000.48 K progress 20.5 206 T -811980.35 -971227.91 -280752.43 440000.00 T= 6853.43 K progress 20.6 207 T -769964.65 -942238.62 -267726.03 440000.00 T= 6779.905 K progress 20.7 208 T -674476.98 -942752.91 -251724.07 520000.00 T= 6662.265 K progress 20.8 209 T -720197.07 -953212.34 -246984.73 480000.00 T= 6632.855 K progress 20.9 210 R -775311.06 -1002108.30 -253202.76 480000.00 T= 6618.15 K progress 21.0 211 R -640053.76 -886123.77 -233929.99 480000.00 T= 6544.625 K progress 21.1 212 T -653302.13 -928160.85 -245141.27 520000.00 T= 6515.215 K progress 21.2 213 T -674184.41 -937104.53 -257079.88 520000.00 T= 6485.805 K progress 21.3 214 T -659546.44 -867562.84 -231983.60 440000.00 T= 6471.1 K progress 21.4 215 T -564403.78 -889964.92 -234438.86 560000.00 T= 6294.64 K progress 21.5 216 R -568693.60 -892785.61 -235907.99 560000.00 T= 6279.935 K progress 21.6 217 T -357784.57 -798183.43 -199601.14 640000.00 T= 6221.115 K progress 21.7 218 R -384240.98 -809765.22 -214475.75 640000.00 T= 6191.705 K progress 21.8 219 T -499422.17 -829092.71 -230329.47 560000.00 T= 6177.0 K progress 21.9 220 R -554604.25 -753171.58 -201432.67 400000.00 T= 6162.295 K progress 22.0 221 R -533307.25 -854738.98 -238568.27 560000.00 T= 6132.885 K progress 22.1 222 R -552317.66 -913269.20 -239048.46 600000.00 T= 6118.18 K progress 22.2 223 R -523253.57 -848057.04 -235196.53 560000.00 T= 6103.475 K progress 22.3 224 R -476047.64 -918451.89 -237595.75 680000.00 T= 6088.77 K progress 22.4 225 R -718489.20 -1000232.59 -278256.61 560000.00 T= 6074.065 K progress 22.5 226 R -738821.42 -961708.58 -257112.84 480000.00 T= 6000.54 K progress 22.6 227 T -730276.92 -979668.10 -270608.82 520000.00 T= 5956.425 K progress 22.7 228 R -732814.20 -951566.03 -261248.17 480000.00 T= 5941.72 K progress 22.8 229 T -753108.06 -922371.84 -230736.22 400000.00 T= 5809.375 K progress 22.9 230 R -840136.90 -946089.16 -254047.74 360000.00 T= 5779.965 K progress 23.0 231 R -783152.90 -904861.11 -238291.79 360000.00 T= 5500.57 K progress 23.1 232 T -647404.01 -850195.28 -197208.73 400000.00 T= 5456.455 K progress 23.2 233 R -647404.01 -850195.28 -197208.73 400000.00 T= 5427.045 K progress 23.3 234 R -660096.37 -876549.52 -223546.85 440000.00 T= 5397.635 K progress 23.4 235 T -874795.15 -973806.36 -260988.79 360000.00 T= 5279.995 K progress 23.5 236 R -837957.10 -942477.29 -255479.81 360000.00 T= 4985.895 K progress 23.6 237 R -807177.73 -916935.04 -250242.68 360000.00 T= 4750.615 K progress 23.7 238 R -767316.89 -888076.41 -239240.47 360000.00 T= 4574.155 K progress 23.8 239 T -742281.83 -875150.98 -227130.85 360000.00 T= 4544.745 K progress 23.9 240 R -848982.74 -944386.32 -264596.43 360000.00 T= 4338.875 K progress 24.0 241 R -842972.99 -939485.21 -263487.78 360000.00 T= 4235.94 K progress 24.1 242 R -783882.78 -961672.72 -262210.06 440000.00 T= 4206.53 K progress 24.2 243 R -797633.15 -914533.80 -243099.35 360000.00 T= 3868.315 K progress 24.3 244 R -850415.92 -945476.68 -264939.24 360000.00 T= 3794.79 K progress 24.4 245 R -840390.12 -936902.34 -263487.78 360000.00 T= 3721.265 K progress 24.5 246 R -828253.73 -932892.32 -255361.41 360000.00 T= 3427.165 K progress 24.6 247 T -804993.45 -882322.15 -242671.29 320000.00 T= 3088.95 K progress 24.7 248 T -789837.57 -905557.46 -244280.10 360000.00 T= 3000.72 K progress 24.8 249 R -798388.37 -909259.04 -249129.34 360000.00 T= 2750.735 K progress 24.9 250 T -792892.36 -906172.78 -246719.58 360000.00 T= 2647.8 K progress 25.0 251 R -791339.45 -908456.06 -242883.39 360000.00 T= 2559.57 K progress 25.1 252 R -861402.70 -963784.69 -257618.01 360000.00 T= 2515.455 K progress 25.2 253 R -894324.19 -958159.47 -256164.72 320000.00 T= 2368.405 K progress 25.3 254 R -875761.47 -951307.98 -244453.49 320000.00 T= 1912.55 K progress 25.4 255 T -918539.26 -961673.80 -276865.46 320000.00 T= 1324.35 K progress 25.5 256 R -918539.26 -961673.80 -276865.46 320000.00 T= 1089.07 K progress 25.6 msg save long traj Save long msg save best.pdb msg save plot e_step.png Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 771, in fig.savefig("e_step.png", dpi = 500, format = 'png', transparent = False) File "/usr/local/lib/python2.7/dist-packages/matplotlib/figure.py", line 1814, in savefig self.canvas.print_figure(fname, **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backend_bases.py", line 2259, in print_figure **kwargs) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 507, in print_png FigureCanvasAgg.draw(self) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 422, in draw self.renderer = self.get_renderer(cleared=True) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 444, in get_renderer self.renderer = RendererAgg(w, h, self.figure.dpi) File "/usr/local/lib/python2.7/dist-packages/matplotlib/backends/backend_agg.py", line 92, in __init__ self._renderer = _RendererAgg(int(width), int(height), dpi, debug=False) MemoryError: In RendererAgg: Out of memory Mon Jul 27 20:12:44 2026 ['na-prot_3146.pdb', 'na-prot_8674.pdb', 'na-prot_590.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/na-prot_3146.pdb dir: /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/ file: na-prot_3146.pdb find `pwd` -iname na-prot_3146.pdb copy /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_3146.pdb to /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_3146/na-prot_3146.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_3146/na-prot_3146.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_3146/na-prot_3146.pdb msg run_mc::stderr:Traceback (most recent call last): File "/home/rpdock/mc/MC_DNA.py", line 551, in change_atom_list, change_chains, change_chains1, trans_vec = translation(change_chains) File "/home/rpdock/mc/MC_DNA.py", line 262, in translation rna_chains1 = deepcopy(rna_chains) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 230, in _deepcopy_list y.append(deepcopy(a, memo)) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 334, in _reconstruct state = deepcopy(state, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 163, in deepcopy y = copier(x, memo) File "/usr/lib/python2.7/copy.py", line 257, in _deepcopy_dict y[deepcopy(key, memo)] = deepcopy(value, memo) File "/usr/lib/python2.7/copy.py", line 190, in deepcopy y = _reconstruct(x, rv, 1, memo) File "/usr/lib/python2.7/copy.py", line 330, in _reconstruct memo[id(x)] = y MemoryError msg Refinement of #2 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/na-prot_8674.pdb dir: /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/ file: na-prot_8674.pdb find `pwd` -iname na-prot_8674.pdb copy /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_8674.pdb to /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/na-prot_590.pdb dir: /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/ file: na-prot_590.pdb find `pwd` -iname na-prot_590.pdb copy /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f/prot-na_10/na-prot_590.pdb to /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb cmd: python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb msg python /home/rpdock/mc/MC_DNA.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb run_mc::OK! = stderr empty 2026-07-27 20:25:44 npdock::MC (refinement) end 2026-07-27 20:25:44 npdock::OK 2026-07-27 20:25:44 Set finished status of 6a8b6219-b54a-4582-8861-18ffe22a440f