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[17:32:36]
[17:32:36] *------------------------------*
[17:32:36] Folding@Home Gromacs SMP Core
[17:32:36] Version 2.07 (Sun Apr 19 14:51:09 PDT 2009)
[17:32:36]
[17:32:36] Preparing to commence simulation
[17:32:36] - Ensuring status. Please wait.
[17:32:37] Called DecompressByteArray: compressed_data_size=4836660 data_size=24035457, decompressed_data_size=24035457 diff=0
[17:32:37] - Digital signature verified
[17:32:37]
[17:32:37] Project: 2671 (Run 19, Clone 69, Gen 25)
[17:32:37]
[17:32:37] Assembly optimizations on if available.
[17:32:37] Entering M.D.
[17:32:46] Run 19, Clone 69, Gen 25)
[17:32:46]
[17:32:47] Entering M.D.
NNODES=4, MYRANK=1, HOSTNAME=computenode
NNODES=4, MYRANK=0, HOSTNAME=computenode
NNODES=4, MYRANK=3, HOSTNAME=computenode
NNODES=4, MYRANK=2, HOSTNAME=computenode
NODEID=0 argc=20
NODEID=1 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 (-:
Reading file work/wudata_05.tpr, VERSION 3.3.99_development_20070618 (single precision)
NODEID=2 argc=20
NODEID=3 argc=20
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 1D domain decomposition 1 x 1 x 4
starting mdrun '22884 system in water'
6500000 steps, 13000.0 ps (continuing from step 6250000, 12500.0 ps).
[17:41:42] pleted 2500 out of 250000 steps (1%)
[17:50:25] Completed 5000 out of 250000 steps (2%)
[17:59:07] Completed 7500 out of 250000 steps (3%)
[18:07:49] Completed 10000 out of 250000 steps (4%)
[18:16:31] Completed 12500 out of 250000 steps (5%)
[18:25:14] Completed 15000 out of 250000 steps (6%)
[18:33:56] Completed 17500 out of 250000 steps (7%)
[18:42:41] Completed 20000 out of 250000 steps (8%)
[18:51:28] Completed 22500 out of 250000 steps (9%)
[19:00:15] Completed 25000 out of 250000 steps (10%)
[19:09:01] Completed 27500 out of 250000 steps (11%)
[19:17:48] Completed 30000 out of 250000 steps (12%)
[19:26:35] Completed 32500 out of 250000 steps (13%)
[19:35:24] Completed 35000 out of 250000 steps (14%)
[19:44:14] Completed 37500 out of 250000 steps (15%)
[19:53:03] Completed 40000 out of 250000 steps (16%)
[20:01:54] Completed 42500 out of 250000 steps (17%)
[20:10:43] Completed 45000 out of 250000 steps (18%)
[20:19:32] Completed 47500 out of 250000 steps (19%)
[20:28:21] Completed 50000 out of 250000 steps (20%)
[20:37:08] Completed 52500 out of 250000 steps (21%)
[20:45:56] Completed 55000 out of 250000 steps (22%)
[20:54:44] Completed 57500 out of 250000 steps (23%)
[21:03:32] Completed 60000 out of 250000 steps (24%)
[21:12:19] Completed 62500 out of 250000 steps (25%)
[21:21:06] Completed 65000 out of 250000 steps (26%)
[21:29:54] Completed 67500 out of 250000 steps (27%)
[21:38:44] Completed 70000 out of 250000 steps (28%)
[21:47:15] - Autosending finished units... [May 9 21:47:15 UTC]
[21:47:15] Trying to send all finished work units
[21:47:15] + No unsent completed units remaining.
[21:47:15] - Autosend completed
[21:47:35] Completed 72500 out of 250000 steps (29%)
[21:56:25] Completed 75000 out of 250000 steps (30%)
[22:05:13] Completed 77500 out of 250000 steps (31%)
[22:14:01] Completed 80000 out of 250000 steps (32%)
[22:22:48] Completed 82500 out of 250000 steps (33%)
[22:31:36] Completed 85000 out of 250000 steps (34%)
[22:40:25] Completed 87500 out of 250000 steps (35%)
[22:49:15] Completed 90000 out of 250000 steps (36%)
[22:58:03] Completed 92500 out of 250000 steps (37%)
[23:06:50] Completed 95000 out of 250000 steps (38%)
[23:15:38] Completed 97500 out of 250000 steps (39%)
[23:24:26] Completed 100000 out of 250000 steps (40%)
[23:33:17] Completed 102500 out of 250000 steps (41%)
[23:42:07] Completed 105000 out of 250000 steps (42%)
[23:50:57] Completed 107500 out of 250000 steps (43%)
[23:59:46] Completed 110000 out of 250000 steps (44%)
[00:08:34] Completed 112500 out of 250000 steps (45%)
[00:17:26] Completed 115000 out of 250000 steps (46%)
[00:26:15] Completed 117500 out of 250000 steps (47%)
[00:35:07] Completed 120000 out of 250000 steps (48%)
[00:43:58] Completed 122500 out of 250000 steps (49%)
[00:52:50] Completed 125000 out of 250000 steps (50%)
[01:01:43] Completed 127500 out of 250000 steps (51%)
[01:10:37] Completed 130000 out of 250000 steps (52%)
[01:19:32] Completed 132500 out of 250000 steps (53%)
[01:28:27] Completed 135000 out of 250000 steps (54%)
[01:37:22] Completed 137500 out of 250000 steps (55%)
[01:46:17] Completed 140000 out of 250000 steps (56%)
[01:55:07] Completed 142500 out of 250000 steps (57%)
[02:03:58] Completed 145000 out of 250000 steps (58%)
[02:12:49] Completed 147500 out of 250000 steps (59%)
[02:21:43] Completed 150000 out of 250000 steps (60%)
[02:30:37] Completed 152500 out of 250000 steps (61%)
[02:39:22] Completed 155000 out of 250000 steps (62%)
[02:48:08] Completed 157500 out of 250000 steps (63%)
[02:56:53] Completed 160000 out of 250000 steps (64%)
Step 6411275, time 12822.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 56981220198.444717, max 3364836081664.000000 (between atoms 1072 and 1074)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
Step 6411275, time 12822.6 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 266152056.328266, max 15976105984.000000 (between atoms 1119 and 1121)
bonds that rotated more than 90 degrees:
atom 1 atom 2 angle previous, current, constraint length
1759 1760 91.1 0.1090 986.5942 0.1090
1759 1761 90.0 0.1090 573.7192 0.1090
1762 1763 90.0 0.1090 1.1847 0.1090
1762 1764 90.0 0.1090 1.2364 0.1090
759 760 90.0 0.1090 0.1624 0.1090
902 903 90.0 0.1080 647.5130 0.1080
1048 1049 90.0 0.1090 29.8827 0.1090
1072 1073 90.0 0.1090 9793312768.0000 0.1090
1072 1074 90.0 0.1090 366767112192.0000 0.1090
1072 1075 90.0 0.1090 10120730624.0000 0.1090
1101 1102 90.0 0.1090 0.4604 0.1090
1103 1104 90.0 0.1090 1.4689 0.1090
1105 1107 90.0 0.1090 0.4581 0.1090
1089 1090 90.0 0.1090 3.6018 0.1090
1089 1091 99.6 0.1090 20.5103 0.1090
1094 1095 90.7 0.1010 722.5540 0.1010
759 760 90.0 0.1090 0.1624 0.1090
1119 1120 90.0 0.1090 33718968.0000 0.1090
1119 1121 90.0 0.1090 1741395456.0000 0.1090
1125 1126 90.0 0.1090 0.9613 0.1090
t = 12822.551 ps: Water molecule starting at atom 141886 can not be settled.
Check for bad contacts and/or reduce the timestep.
t = 12822.551 ps: Water molecule starting at atom 146467 can not be settled.
Check for bad contacts and/or reduce the timestep.
[03:01:22]
[03:01:22] 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_Sendrecv: Error message texts are not available
[0]0:Return code = 102
[0]1:Return code = 0, signaled with Segmentation fault
[0]2:Return code = 0, signaled with Segmentation fault
[0]3:Return code = 1
[03:01:26] CoreStatus = 66 (102)
[03:01:26] + Shutdown requested by user. Exiting.***** Got a SIGTERM signal (15)
[03:01:26] Killing all core threads
Folding@Home Client Shutdown.