Code: Select all
[22:21:18]
[22:21:18] *------------------------------*
[22:21:18] Folding@Home Gromacs SMP Core
[22:21:18] Version 2.07 (Sun Apr 19 14:51:09 PDT 2009)
[22:21:18]
[22:21:18] Preparing to commence simulation
[22:21:18] - Ensuring status. Please wait.
[22:21:28] - Looking at optimizations...
[22:21:28] - Working with standard loops on this execution.
[22:21:28] - Files status OK
[22:21:29] - Expanded 4829656 -> 24057089 (decompressed 498.1 percent)
[22:21:29] Called DecompressByteArray: compressed_data_size=4829656
data_size=24057089, decompressed_data_size=24057089 diff=0
[22:21:29] - Digital signature verified
[22:21:29]
[22:21:29] Project: 2671 (Run 18, Clone 43, Gen 41)
[22:21:29]
[22:21:29] Entering M.D.
NNODES=8, MYRANK=0, HOSTNAME=computenode
NNODES=8, MYRANK=1, HOSTNAME=computenode
NNODES=8, MYRANK=3, HOSTNAME=computenode
NNODES=8, MYRANK=4, HOSTNAME=computenode
NNODES=8, MYRANK=5, HOSTNAME=computenode
NNODES=8, MYRANK=6, HOSTNAME=computenode
NNODES=8, MYRANK=7, HOSTNAME=computenode
NNODES=8, MYRANK=2, HOSTNAME=computenode
NODEID=0 argc=20
NODEID=1 argc=20
NODEID=4 argc=20
NODEID=5 argc=20
NODEID=6 argc=20
NODEID=7 argc=20
:-) G R O M A C S (-:
Groningen Machine for Chemical Simulation
:-) VERSION 4.0.99_development_20090307 (-:
Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2008, The GROMACS development team,
check out http://www.gromacs.org for more information.
:-) mdrun (-:
NODEID=2 argc=20
NODEID=3 argc=20
Reading file work/wudata_03.tpr, VERSION 3.3.99_development_20070618 (single
precision)
Note: tpx file_version 48, software version 64
NOTE: The tpr file used for this simulation is in an old format, for less memory
usage and possibly more performance create a new tpr file with an up to date
version of grompp
Making 3D domain decomposition 2 x 2 x 2
starting mdrun '22884 system in water'
10500000 steps, 21000.0 ps (continuing from step 10250001, 20500.0 ps).
[22:21:39] Completed 0 out of 249999 steps (0%)
[22:26:05] Completed 2500 out of 249999 steps (1%)
[22:30:30] Completed 5000 out of 249999 steps (2%)
[22:34:56] Completed 7500 out of 249999 steps (3%)
[22:39:22] Completed 10000 out of 249999 steps (4%)
[22:43:47] Completed 12500 out of 249999 steps (5%)
[22:48:13] Completed 15000 out of 249999 steps (6%)
[22:52:39] Completed 17500 out of 249999 steps (7%)
[22:57:04] Completed 20000 out of 249999 steps (8%)
[23:01:30] Completed 22500 out of 249999 steps (9%)
[23:05:56] Completed 25000 out of 249999 steps (10%)
[23:10:21] Completed 27500 out of 249999 steps (11%)
[23:14:48] Completed 30000 out of 249999 steps (12%)
[23:19:16] Completed 32500 out of 249999 steps (13%)
[23:23:44] Completed 35000 out of 249999 steps (14%)
[23:28:12] Completed 37500 out of 249999 steps (15%)
[23:32:40] Completed 40000 out of 249999 steps (16%)
[23:37:08] Completed 42500 out of 249999 steps (17%)
[23:41:36] Completed 45000 out of 249999 steps (18%)
[23:46:04] Completed 47500 out of 249999 steps (19%)
[23:50:32] Completed 50000 out of 249999 steps (20%)
[23:54:59] Completed 52500 out of 249999 steps (21%)
[23:59:27] Completed 55000 out of 249999 steps (22%)
[00:03:55] Completed 57500 out of 249999 steps (23%)
[00:08:23] Completed 60000 out of 249999 steps (24%)
[00:12:51] Completed 62500 out of 249999 steps (25%)
[00:17:19] Completed 65000 out of 249999 steps (26%)
Step 10315310, time 20630.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 509.383297, max 15237.924805 (between atoms 9672 and 9673)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
Step 10315310, time 20630.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 5.773730, max 297.070892 (between atoms 11669 and 11671)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
11289 11291 90.0 0.1090 0.6698 0.1090
11672 11674 90.2 8.7047 0.1643 0.1090
11672 11673 90.0 6.8561 2.1979 0.1090
11672 11675 90.0 8.3121 36.0128 0.1090
5777 5778 90.0 0.5009 5.1167 0.1090
11669 11671 111.7 0.3414 32.4897 0.1090
11669 11670 90.0 0.1090 34.1951 0.1090
10325 10326 90.0 0.4479 1.5822 0.1090
11644 11645 90.0 0.1090 0.4734 0.1090
Step 10315310, time 20630.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 358.625534, max 15237.924805 (between atoms 9672 and 9673)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
4259 4260 90.0 0.1090 4.5417 0.1090
4450 4452 90.0 0.1090 0.9919 0.1090
10829 10830 90.0 0.4556 3.2323 0.1010
10785 10787 90.0 0.1090 0.4911 0.1090
10737 10738 90.0 0.1010 0.2872 0.1010
505 506 90.0 0.1090 1.9281 0.1090
507 508 90.0 0.4787 51.8586 0.1090
507 509 90.0 0.3642 61.7774 0.1090
4471 4473 97.9 0.1090 39.9602 0.1090
4471 4474 116.5 0.1090 35.7568 0.1090
4475 4477 103.6 0.1090 40.9394 0.1090
4343 4344 90.0 0.1090 0.2154 0.1090
4388 4389 90.0 0.1090 3.7605 0.1090
10825 10826 90.0 0.5165 6.5142 0.0960
11193 11194 90.0 0
Step 10315310, time 20630.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 57.473960, max 3712.856934 (between atoms 679 and 681)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
4259 4260 90.0 0.1090 4.5417 0.1090
4409 4411 90.0 0.1090 1.2499 0.1090
4580 4581 90.0 0.1080 1.5914 0.1080
4388 4389 90.0 0.1090 3.7605 0.1090
665 667 90.0 0.1090 0.3326 0.1090
679 681 90.0 0.2856 404.8104 0.1090
679 680 123.9 0.1010 6.7729 0.1090
11152 11153 90.0 0.2637 1.0347 0.1090
11134 11136 110.2 0.4294 74.2297 0.1090
11134 11135 110.9 0.5443 12.2151 0.1090
4767 4770 90.0 0.3145 96.2100 0.1010
4767 4768 90.0 0.2089 1.5046 0.1010
4767 4769 90.0 0.2753 1.3019 0.1010
8993 8995 90.0 0.1090 2.1965 0.1090
8993 8996 90.0 0.109 9346 9347 90.0 0.5116 28.6651
0.1090
9346 9348 90.0 0.5157 21.0119 0.1090
11624 11625 90.0 0.1080 0.8579 0.1080
8548 8549 90.0 0.9739 629.3276 0.1090
8559 8560 91.3 0.2150 30.3048 0.1090
9842 9844 90.0 0.1090 0.2621 0.1090
9846 9847 108.8 0.5820 28.7578 0.1080
9001 9002 90.0 0.1090 1.8929 0.1090
9811 9813 90.0 0.1090 0.4725 0.1090
9403 9404 90.0 0.1090 0.2747 0.1090
9858 9859 90.0 0.1010 1.1418 0.1010
9425 9427 103.4 0.1090 37.4836 0.1090
9430 9432 90.0 0.1010 0.3562 0.1010
9483 9484 90.0 0.3244 256.3080 0.1090
9491 9493 90.0 0.1090 0.5931 0.1090
8612 8614 90.0 0.1090 0.8384 0.1090
t = 20630.621 ps: Water molecule starting at atom 99325 can not be settled.
Check for bad contacts and/or reduce the timestep.
.1090 0.5526 0.1090
10458 10459 90.0 0.6787 67.1243 0.1010
10489 10490 90.0 0.7882 5.9902 0.1010
10980 10981 90.0 0.1090 0.3894 0.1090
11035 11037 96.4 0.1010 88.1655 0.1010
4744 4745 113.1 7.8048 14.6102 0.1090
10790 10791 90.0 6.6888 0.1204 0.1010
10796 10798 90.0 0.1591 0.2297 0.1090
10800 10801 90.0 0.1090 12.8426 0.0960
10833 10834 99.2 0.2460 109.3367 0.1090
11311 11312 90.0 0.1090 0.4421 0.1090
11311 11313 90.0 0.1090 0.4435 0.1090
10404 10405 101.9 0.5896 93.6729 0.1080
10769 10770 90.0 1.3167 0.2474 0.1090
10777 10779 100.6 0.6194 67.2000 0.1090
10777 10780 107.0 0.5696 28.0080 0.1090
10842 10843 95.3 0.1357 137.0781 0.1090
10842 10844 90.0 0.4134 7.3957 0.1090
10842 10845 90.0 0.3540 7.7238 0.1090
11403 11405 90.0 0.1090 0.1534 0 2.1925 0.1090
9032 9033 90.0 0.2143 1.5314 0.1090
0.1090
11406 11408 90.0 0.9821 1.7144 0.1090
11436 11437 90.0 1.0378 33.4182 0.1080
10743 10745 90.0 0.6721 0.8167 0.1090
10743 10746 90.0 0.9053 1.2611 0.1090
10773 10774 90.0 0.7705 2.2289 0.1090
10773 10775 90.0 0.2036 3.1094 0.1090
10907 10908 90.0 0.2051 1.2554 0.1090
10907 10909 90.0 0.2507 4.5682 0.1090
10910 10911 90.0 0.4713 1.0634 0.1090
10912 10913 90.0 0.1692 1.5844 0.1090
10912 10914 90.0 0.2217 0.2806 0.1090
10912 10915 90.0 0.2536 0.1449 0.1090
10426 10427 90.0 0.1817 0.2272 0.1090
10432 10434 90.0 0.4532 1.8321 0.1090
10435 10436 90.0 0.2108 0.9276 0.1090
10750 10751 90.0 0.5578 0.3912 0.1090
10948 10949 90.0 0.2198 25.3153 0.1090
11497 11498 90.0 0.2039 0.9414 0.1090
10476 10477 90.0 0.7465 1.7452 0.1090
10942 10943 127.9 0.7621 20.5156 0.1090
10942 10944 110.0 0.7121 20.9713 0.1090
11502 11504 90.0 0.3775 0.4186 0.1010
10505 10506 90.0 0.3246 87.9425 0.1090
10515 10516 90.0 0.3297 5.7292 0.1010
10554 10556 90.0 0.3318 145.9546 0.1090
10982 10983 90.0 0.2370 1.8855 0.1090
10982 10984 90.0 0.8731 28.0828 0.1090
10982 10985 90.0 0.2405 1.6975 0.1090
11387 11388 90.0 0.6919 3.5242 0.1090
11387 11389 90.0 0.6537 3.5198 0.1090
11387 11390 90.0 0.6231 3.8045 0.1090
18678 18679 135.1 0.2628 5.9414 0.0960
11414 11415 90.0 0.3967 1.3224 0.1090
11421 11423 90.0 0.2199 1.1255 0.1010
11428 11429 90.0 0.1236 0.3537 0.1090
11430 11431 90.0 0.1010 0.5038 0.1090
11430 11432 125.6 0.7980 22.5511 0.1090
10739 10740 90.0 0.1090 0.6210 0.1090
11446 11447 90.0 0.4735 1.7674 0.1010
11448 11449 90.0 0.9298 2.4686 0.1090
11472 11473 90.0 0.2661 1.0967 0.1010
11474 11475 90.0 0.8188 7.6769 0.1090
11493 11494 90.0 0.1693 0.2648 0.1010
10557 10558 90.0 0.7936 5.1546 0.1090
10557 10559 90.0 0.1010 0.5387 0.1090
10562 10563 90.0 1.1692 3.9714 0.1010
10626 10628 90.0 0.3425 0.1748 0.1090
10643 10644 90.0 0.1442 1.0588 0.1010
10552 10553 90.0 1.4616 8.1679 0.1090
10567 10568 90.0 0.3850 0.1653 0.1010
10573 10574 90.0 0.1090 0.5972 0.1090
10529 10530 90.0 1.1514 16.9261 0.1090
10529 10531 90.0 0.2182 6.1990 0.1090
10529 10532 90.0 0.3041 5.6397 0.1090
10191 10192 90.0 6.3694 1.0855 0.1090
10191 10193 90.0 0.1010 0.8223 0.1090
10114 10115 90.0 0.0957 0.2574 0.1090
10114 10116 90.0 0.0957 0.2537 0.1090
10114 10117 90.0 0.8049 15.3164 0.1090
10148 10149 90.0 0.1090 0.7580 0.1090
10081 10082 90.0 0.2140 27.0319 0.1080
10104 10105 90.0 0.8087 0.9356 0.1090
11476 11477 90.0 0.6585 2.3247 0.1090
10077 10079 90.0 0.2042 3.3386 0.1090
10645 10646 90.0 0.4393 3.0872 0.1090
10647 10649 90.0 0.2827 17.2811 0.1090
10650 10652 114.7 0.7968 53.6051 0.1090
10098 10099 141.1 1.1626 6.2103 0.1090
10101 10102 90.0 0.1514 6.0540 0.1090
10101 10103 90.0 0.7497 28.0038 0.1090
10065 10066 90.0 0.7910 44.5430 0.1090
10065 10067 90.0 0.6683 0.1877 0.1090
10069 10070 90.0 0.1090 10.3641 0.0960
4522 4523 112.7 6.5261 38.0160 0.1090
4524 4525 90.0 0.5820 42.3740 0.1090
4524 4526 90.0 0.5103 41.2437 0.1090
4498 4499 90.0 0.1514 1.1081 0.1010
4502 4504 90.0 0.1471 0.4158 0.1090
4488 4490 90.0 0.5521 1.0481 0.1090
4555 4556 90.0 0.1010 1.7670 0.1090
4575 4576 90.0 0.3382 1.5919 0.1090
4751 4752 90.0 0.1260 1.8103 0.1010
4738 4739 112.1 0.2637 38.9151 0.1090
4738 4740 123.9 0.6708 18.3195 0.1090
4747 4748 90.0 1.1339 3.2696 0.1090
665 667 90.0 0.1090 0.3326 0.1090
4363 4365 112.3 0.2133 36.9459 0.1090
4375 4376 90.0 0.1090 4.0782 0.1010
4379 4380 98.9 0.2317 58.0851 0.1090
658 659 90.0 0.2163 5.0011 0.1090
679 680 123.9 0.1010 6.7729 0.1090
679 681 90.0 0.2856 404.8104 0.1090
687 688 90.0 0.1090 22.6325 0.1010
11672 11673 90.0 6.8561 2.1979 0.1090
11672 11674 90.2 8.7047 0.1643 0.1090
11672 11675 90.0 8.3121 36.0128 0.1090
10337 10338 90.0 0.4590 10.3016 0.1010
10339 10340 90.0 0.4963 0.5284 0.1090
10356 10357 90.0 0.2849 4.0865 0.1010
11271 11272 90.0 0.5341 4.0219 0.1090
11285 11286 90.0 0.1557 2.8056 0.1090
11287 11288 90.0 0.2257 0.1235 0.1090
11289 11291 90.0 0.1090 0.6698 0.1090
11293 11295 90.0 0.1532 19.0918 0.1090
11296 11297 90.0 0.2941 1.0870 0.1090
10346 10349 93.7 0.1395 114.2264 0.1090
10376 10377 90.0 0.8719 3.5089 0.1090
10376 10378 90.0 0.1216 2.8086 0.1090
11264 11265 90.0 0.1090 23.8189 0.1080
11207 11208 90.0 0.1735 4.9200 0.1090
11209 11211 90.0 0.1476 0.7344 0.1090
11225 11226 90.0 0.1080 0.1577 0.1010
11174 11175 108.1 0.7442 52.7458 0.1090
11176 11178 90.0 0.3421 1.2021 0.1090
11179 11180 115.9 0.2185 21.4804 0.1090
11215 11216 90.0 0.8613 29.4977 0.1080
11219 11220 90.0 0.2055 2.4896 0.1080
11221 11222 102.6 0.4686 45.0605 0.1080
11152 11153 90.0 0.2637 1.0347 0.1090
10498 10499 90.0 0.3722 0.5816 0.1010
11134 11135 110.9 0.5443 12.2151 0.1090
11134 11136 110.2 0.4294 74.2297 0.1090
11304 11305 96.9 0.9468 81.5889 0.1090
11306 11308 90.0 0.3878 1.2473 0.1090
11315 11316 90.0 0.1809 1.3999 0.1090
11315 11317 90.0 0.2142 0.1431 0.1090
11315 11318 90.0 0.3120 0.1426 0.1090
10358 10359 90.0 0.1767 6.4828 0.1090
10360 10361 90.0 0.5954 4.6349 0.1090
10366 10368 99.3 0.1520 37.7035 0.1090
10366 10369 135.5 0.2651 25.4387 0.1090
10372 10373 90.0 0.2152 3.6707 0.1010
11438 11439 90.0 0.1080 1.4039 0.1080
10395 10396 97.4 0.4912 49.3087 0.1090
10415 10416 90.0 0.1351 0.2011 0.1010
10417 10418 90.0 0.9730 51.1520 0.1090
11546 11547 90.0 0.3470 2.0509 0.1010
11557 11558 90.0 0.1572 21.3376 0.1090
10422 10423 90.0 0.8902 0.7783 0.1010
10441 10442 90.0 0.1428 2.7507 0.1010
10443 10444 90.0 0.9246 1.5829 0.1090
11183 11186 90.0 0.7216 3.0162 0.1090
11527 11528 90.0 0.1235 0.2044 0.1010
11533 11534 90.0 0.1090 0.8584 0.1090
11533 11535 111.0 0.4666 12.2901 0.1090
11533 11536 90.0 0.6228 2.4940 0.1090
11537 11538 90.0 0.1090 1.2613 0.1090
11537 11539 106.0 0.1542 42.9812 0.1090
11540 11541 90.0 0.2837 0.6264 0.1090
11540 11542 90.0 0.3252 0.1206 0.1090
11540 11543 90.0 0.3815 0.1309 0.1090
9941 9942 92.8 0.7277 134.5579 0.1080
10445 10447 90.0 0.2041 5.3696 0.1090
10450 10451 109.4 0.1090 29.1231 0.1080
10452 10453 90.0 0.1396 0.1833 0.1010
10612 10613 90.0 0.6331 3.5984 0.1090
10612 10614 90.0 0.1010 2.7567 0.1090
10637 10638 90.0 0.4012 1.3414 0.1080
10539 10540 90.0 0.1080 0.2873 0.1090
10597 10599 90.0 0.2106 12.4837 0.1010
10597 10600 90.0 0.3141 11.2622 0.1010
22974 22975 90.0 0.5386 5.1536 0.1092
22980 22981 152.8 0.2598 7.7298 0.1092
22983 22985 98.3 0.3814 135.0267 0.1092
22986 22987 90.0 0.1092 0.2652 0.0960
10198 10199 90.0 6.9071 1.0859 0.1010
10202 10204 90.0 0.1448 4.2272 0.1090
9467 9468 90.0 0.6461 42.9470 0.1090
9467 9470 90.1 0.4072 0.9281 0.1090
11399 11401 90.0 0.1730 4.3956 0.1090
11440 11441 90.0 0.4790 3.2306 0.1080
9544 9545 90.0 0.2239 2.7324 0.1080
11515 11516 90.0 1.0173 2.8772 0.1080
11517 11518 90.0 0.7791 13.7656 0.1080
11519 11520 90.0 0.4524 2.1591 0.1080
11521 11522 98.3 0.1408 6.6724 0.1080
9952 9953 90.0 0.1753 1.6599 0.1010
9959 9960 90.0 0.2072 2.3899 0.1090
9965 9968 90.0 0.2154 34.9196 0.1090
9971 9972 90.0 0.1843 0.1352 0.1010
10135 10137 90.0 0.1360 0.5776 0.1090
11509 11510 90.0 1.2274 9.3829 0.1090
11511 11512 90.0 0.5382 4.7709 0.1090
9973 9974 94.8 0.1487 29.1144 0.1090
9977 9979 90.0 0.1543 0.3421 0.1090
10607 10608 106.8 0.3475 46.4562 0.1090
10616 10617 109.1 0.2074 52.4050 0.1090
10632 10633 90.0 0.2263 8.4436 0.1080
10585 10586 90.0 0.1080 0.2016 0.1090
10591 10593 90.0 0.4941 14.6549 0.1090
10610 10611 90.0 0.1218 0.1503 0.1090
10165 10166 90.0 0.3676 7.3044 0.1090
10167 10169 90.0 0.7827 17.3322 0.1090
Step 10315310, time 20630.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 0.432755, max 22.802246 (between atoms 4758 and 4759)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
4767 4769 90.0 0.2753 1.3019 0.1010
4767 4768 90.0 0.2089 1.5046 0.1010
4767 4770 90.0 0.3145 96.2100 0.1010
10173 10174 90.0 0.2097 22.9019 0.1090
10187 10188 90.0 0.2816 3.0473 0.1010
10128 10129 90.0 0.1080 2.1887 0.1090
10128 10131 90.0 0.5794 39.8351 0.1090
10170 10172 90.0 0.3692 5.8490 0.1090
10176 10177 90.0 0.6054 3.0850 0.1010
9581 9583 90.0 0.1457 0.3269 0.1090
9588 9589 90.0 0.1389 0.1102 0.1010
10095 10097 90.0 0.6469 136.4030 0.1090
9994 9995 97.4 0.2171 70.2540 0.1090
9997 9998 90.0 0.2128 2.2403 0.1090
10000 10001 90.0 0.4527 2.0977 0.1090
10182 10183 90.0 0.9073 0.0953 0.1010
9568 9569 90.0 0.0957 0.1174 0.1090
9570 9571 90.0 0.6764 0.8509 0.1090
9573 9574 90.0 1.4579 4.9218 0.0960
10034 10035 90.0 0.1514 1.1499 0.1010
10038 10039 90.0 0.1010 0.2115 0.1090
10043 10045 90.0 0.1794 0.1697 0.1010
10059 10060 9
A list of missing interactions:
Bond of 12048 missing 71
Angle of 42174 missing 72
Ryckaert-Bell. of 53067 missing 138
LJ-14 of 60876 missing 523
exclusions of 250275 missing 1321
0.0 0.5030 0.3159 0.1010
10048 10049 90.0 0.4513 3.4588 0.1010
10052 10053 90.0 0.4701 0.3837 0.1090
10052 10054 90.0 0.5250 0.3880 0.1090
10055 10056 90.0 0.1559 6.5533 0.0960
4538 4540 90.0 7.0233 28.5757 0.1090
5777 5778 90.0 0.5009 5.1167 0.1090
5785 5787 90.0 0.5940 0.6096 0.1090
5785 5788 90.0 0.5818 0.2051 0.1090
4369 4370 90.0 0.9103 0.9901 0.1010
4547 4548 90.0 0.3518 4.5902 0.1090
4767 4768 90.0 0.2089 1.5046 0.1010
4767 4769 90.0 0.2753 1.3019 0.1010
4767 4770 90.0 0.3145 96.2100 0.1010
4366 4367 90.0 0.4184 2.4103 0.1090
4718 4719 90.0 0.3636 0.2274 0.1090
9346 9347 90.0 0.5116 28.6651 0.1090
9346 9348 90.0 0.5157 21.0119 0.1090
10341 10342 90.0 0.7219 4.7802 0.1090
10341 10343 90.0 0.5266 43.9888 0.1090
11637 11638 90.0 0.4390 0.3086 0.1010
11665 11667 90.0 0.1385 3.0755 0.1090
11665 11668 155.1 0.4828 15.8957 0.1090
11669 11670 90.0 0.1090 34.1951 0.1090
11669 11671 111.7 0.3414 32.4897 0.1090
8548 8549 90.0 0.9739 629.3276 0.1090
8550 8552 90.0 0.3654 5.4761 0.1090
8559 8560 91.3 0.2150 30.3048 0.1090
10381 10382 90.0 0.2474 18.6512 0.1090
10385 10388 113.0 0.4120 23.0521 0.1090
11631 11632 118.1 0.2938 27.2133 0.1080
8574 8576 90.0 0.2269 0.4949 0.1090
8574 8577 90.0 0.2600 0.1833 0.1090
9846 9847 108.8 0.5820 28.7578 0.1080
8993 8995 90.0 0.1090 2.1965 0.1090
8993 8996 90.0 0.1090 2.1925 0.1090
9010 9011 90.0 0.1010 1.9245 0.1010
9848 9849 90.0 0.1010 0.8452 0.1080
9850 9851 97.3 0.6592 25.3879 0.1080
9852 9853 90.0 0.1080 0.1727 0.1080
11217 11218 90.0 0.1080 0.1465 0.1080
9014 9015 90.0 0.7360 1.3986 0.1090
9025 9026 90.0 0.1090 25.5679 0.1080
9027 9028 113.9 0.1440 22.9209 0.1080
9032 9033 90.0 0.2143 1.5314 0.1090
9035 9037 90.0 0.4824 0.2516 0.1090
9676 9677 90.0 0.9331 0.3226 0.1090
9679 9680 90.0 0.5417 14.6495 0.0960
9698 9701 96.7 0.5968 48.1322 0.1090
11117 11118 90.0 0.1514 4.2535 0.1090
11644 11645 90.0 0.1090 0.4734 0.1090
9412 9413 90.0 7.3701 22.7214 0.1090
9412 9414 90.0 0.2543 32.3176 0.1090
10325 10326 90.0 0.4479 1.5822 0.1090
10331 10333 90.0 0.1551 4.4318 0.1090
11608 11609 90.0 0.1090 33.5317 0.1090
11610 11611 90.0 0.6449 130.5345 0.1090
11610 11612 90.0 0.5149 1.5934 0.1090
11610 11613 90.0 0.5515 0.8872 0.1090
9891 9892 90.0 0.4207 0.1025 0.1010
9896 9897 90.0 0.1514 1.1135 0.1010
9902 9904 90.0 0.1534 0.6520 0.1090
11566 11567 105.0 0.2324 43.8101 0.1090
9826 9827 90.0 0.2854 0.7040 0.1080
9834 9835 90.0 0.1080 0.2118 0.1080
9842 9844 90.0 0.1090 0.2621 0.1090
9656 9657 90.0 0.5396 13.1833 0.1010
9943 9944 90.0 0.1449 100.0594 0.1080
9945 9946 90.0 0.2541 3.6418 0.1080
23027 23028 99.8 0.7089 52.0888 0.1095
23027 23029 114.6 0.1394 13.8206 0.1095
23027 23030 90.0 0.3776 23.4713 0.1095
23031 23033 90.0 0.1457 90.2153 0.1092
23034 23035 90.0 0.3371 3.2519 0.1092
22989 22990 129.7 0.7258 11.1933 0.1105
9425 9427 103.4 0.1090 37.4836 0.1090
9445 9446 105.5 0.2951 32.0964 0.1090
9445 9447 97.5 0.2864 35.9580 0.1090
9456 9457 90.0 0.6623 0.5098 0.1090
9460 9461 90.0 0.9232 153.9563 0.1090
9460 9462 90.0 0.8577 1.4604 0.1090
9460 9463 90.0 0.8150 1.3664 0.1090
11570 11571 90.0 1.2181 1.9608 0.1010
11572 11573 90.0 0.4253 4.9337 0.1090
11574 11575 90.0 0.6063 37.0131 0.1090
9539 9540 90.0 0.8247 11.9925 0.1080
9918 9920 90.0 0.4205 0.4454 0.1090
9619 9620 90.0 0.3416 2.6215 0.1010
9914 9915 90.0 0.9405 18.5746 0.1090
9922 9923 90.0 0.1232 3.6207 0.1090
9922 9925 90.0 0.6964 33.3674 0.1090
9930 9931 90.0 0.4974 5.3828 0.1090
9961 9962 90.0 0.2038 15.9991 0.1090
9634 9635 90.0 0.3533 0.2636 0.1090
9634 9636 90.0 0.2536 0.2345 0.1090
9637 9638 117.2 0.3889 12.4160 0.1090
9651 9652 90.0 0.1213 2.7598 0.1090
9651 9653 93.4 0.1332 85.8223 0.1090
9474 9475 90.0 0.2825 23.7051 0.1090
9474 9476 90.0 0.2141 18.9683 0.1090
9483 9484 90.0 0.3244 256.3080 0.1090
9489 9490 102.5 0.6233 53.3739 0.1090
9511 9512 90.0 0.2057 0.1544 0.1090
9524 9525 90.0 0.3611 17.0779 0.1090
9535 9537 90.0 0.3868 4.2834 0.1090
9594 9595 90.0 0.6719 8.9977 0.1010
9596 9597 90.0 0.3803 0.7303 0.1090
9613 9614 90.0 0.2166 0.1119 0.1090
9613 9616 90.0 0.3291 0.1215 0.1090
9601 9602 90.0 0.8652 0.2928 0.1090
10016 10018 90.0 0.2075 5.0721 0.1090
10019 10020 115.9 0.8579 38.7702 0.1090
9557 9558 90.0 0.4771 44.9712 0.1090
10025 10026 90.0 0.1090 0.4579 0.1090
10025 10027 90.0 0.5806 6.3466 0.1090
10028 10029 90.0 0.1222 0.2209 0.1010
10028 10030 90.0 0.4164 0.2711 0.1010
10028 10031 90.0 0.3501 0.2809 0.1010
5731 5732 90.0 6.8586 7.2773 0.1090
5731 5733 90.0 0.2062 2.4307 0.1090
5731 5734 90.0 0.2971 1.6244 0.1090
5800 5802 90.0 0.2109 0.2094 0.1010
5841 5844 124.9 0.5733 11.9321 0.1090
5845 5847 90.0 0.2102 2.3054 0.1090
t = 20630.621 ps: Water molecule starting at atom 47944 can not be settled.
Check for bad contacts and/or reduce the timestep.
-------------------------------------------------------
Program mdrun, VERSION 4.0.99_development_20090307
Source code file: domdec_top.c, line: 172
Software inconsistency error:
Some interactions seem to be assigned multiple times
For more information and tips for trouble shooting please check the GROMACS Wiki
at
http://wiki.gromacs.org/index.php/Errors
-------------------------------------------------------
Thanx for Using GROMACS - Have a Nice Day
Error on node 1, will try to stop all the nodes
Halting parallel program mdrun on CPU 1 out of 8
gcq#0: Thanx for Using GROMACS - Have a Nice Day
[cli_1]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, -1) - process 1
[00:17:52]
[00:17:52] Folding@home Core Shutdown: INTERRUPTED
[cli_0]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 102) - process 0
[cli_3]: aborting job:
Fatal error in MPI_Allreduce: Error message texts are not available
[cli_4]: aborting job:
Fatal error in MPI_Allreduce: Error message texts are not available
[cli_5]: aborting job:
Fatal error in MPI_Allreduce: Error message texts are not available
[cli_7]: aborting job:
Fatal error in MPI_Allreduce: Error message texts are not available
[0]0:Return code = 102
[0]1:Return code = 255
[0]2:Return code = 0, signaled with Quit
[0]3:Return code = 1
[0]4:Return code = 1
[0]5:Return code = 1
[0]6:Return code = 0, signaled with Quit
[0]7:Return code = 1
[00:18:00] CoreStatus = FF (255)
[00:18:00] Sending work to server
[00:18:00] Project: 2671 (Run 18, Clone 43, Gen 41)
[00:18:00] - Error: Could not get length of results file work/wuresults_03.dat
[00:18:00] - Error: Could not read unit 03 file. Removing from queue.
[00:18:00] Trying to send all finished work units
[00:18:00] + No unsent completed units remaining.
[00:18:00] - Preparing to get new work unit...
[00:18:00] + Attempting to get work packet
[00:18:00] - Will indicate memory of 16003 MB
[00:18:00] - Connecting to assignment server
[00:18:00] Connecting to http://assign.stanford.edu:8080/
[00:18:11] Posted data.
[00:18:11] Initial: 43AB; - Successful: assigned to (171.67.108.24).
[00:18:11] + News From Folding@Home: Welcome to Folding@Home
[00:18:11] Loaded queue successfully.
[00:18:11] Connecting to http://171.67.108.24:8080/
[00:18:11] Posted data.
[00:18:11] Initial: 0000; - Error: Bad packet type from server, expected work
assignment
[00:18:12] - Attempt #1 to get work failed, and no other work to do.
Waiting before retry.
[00:18:19] + Attempting to get work packet
[00:18:19] - Will indicate memory of 16003 MB
[00:18:19] - Connecting to assignment server
[00:18:19] Connecting to http://assign.stanford.edu:8080/
[00:18:20] Posted data.
[00:18:20] Initial: 43AB; - Successful: assigned to (171.67.108.24).
[00:18:20] + News From Folding@Home: Welcome to Folding@Home
[00:18:20] Loaded queue successfully.
[00:18:20] Connecting to http://171.67.108.24:8080/
[00:18:26] Posted data.
[00:18:26] Initial: 0000; - Receiving payload (expected size: 4833953)
[00:18:47] - Downloaded at ~224 kB/s
[00:18:47] - Averaged speed for that direction ~242 kB/s
[00:18:47] + Received work.
[00:18:47] Trying to send all finished work units
[00:18:47] + No unsent completed units remaining.
[00:18:47] + Closed connections
[00:18:52]
[00:18:52] + Processing work unit
[00:18:52] Core required: FahCore_a2.exe
[00:18:52] Core found.
[00:18:52] Working on queue slot 04 [June 2 00:18:52 UTC]
[00:18:52] + Working ...
[00:18:52] - Calling './mpiexec -np 8 -host 127.0.0.1 ./FahCore_a2.exe -dir work/
-suffix 04 -checkpoint 15 -verbose -lifeline 16939 -version 624'