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[06:10:49] *------------------------------*
[06:10:49] Folding@Home Gromacs SMP Core
[06:10:49] Version 2.10 (Sun Aug 30 03:43:28 CEST 2009)
[06:10:49] 
[06:10:49] Preparing to commence simulation
[06:10:49] - Ensuring status. Please wait.
[06:10:49] Files status OK
[06:10:50] - Expanded 4835226 -> 24044373 (decompressed 497.2 percent)
[06:10:50] Called DecompressByteArray: compressed_data_size=4835226 data_size=24044373, decompressed_data_size=24044373 diff=0
[06:10:51] - Digital signature verified
[06:10:51] 
[06:10:51] Project: 2671 (Run 59, Clone 80, Gen 122)
[06:10:51] 
[06:10:51] Assembly optimizations on if available.
[06:10:51] Entering M.D.
[06:11:00] un 59, Clone 80, Gen 122)
[06:11:00] 
[06:11:00] Entering M.D.
NNODES=4, MYRANK=1, HOSTNAME=fold55
NNODES=4, MYRANK=0, HOSTNAME=fold55
NODEID=0 argc=20
NNODES=4, MYRANK=3, HOSTNAME=fold55
NODEID=1 argc=20
NNODES=4, MYRANK=2, HOSTNAME=fold55
NODEID=2 argc=20
NODEID=3 argc=20
Reading file work/wudata_00.tpr, VERSION 3.3.99_development_20070618 (single precision)
Note: tpx file_version 48, software version 68

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 '22887 system in water'
30750000 steps,  61500.0 ps (continuing from step 30500000,  61000.0 ps).

t = 61000.003 ps: Water molecule starting at atom 39907 can not be settled.
Check for bad contacts and/or reduce the timestep.
[06:11:10] Completed 0 out of 250000 steps  (0%)

t = 61000.005 ps: Water molecule starting at atom 137968 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.007 ps: Water molecule starting at atom 39907 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.009 ps: Water molecule starting at atom 137968 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.011 ps: Water molecule starting at atom 38731 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.013 ps: Water molecule starting at atom 137968 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.015 ps: Water molecule starting at atom 38731 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.017 ps: Water molecule starting at atom 137968 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.019 ps: Water molecule starting at atom 38731 can not be settled.
Check for bad contacts and/or reduce the timestep.

t = 61000.021 ps: Water molecule starting at atom 137968 can not be settled.
Check for bad contacts and/or reduce the timestep.

Step 30500010:
The charge group starting at atom 38731 moved than the distance allowed by the domain decomposition (1.200000) in direction Z
distance out of cell 175.460800
Old coordinates:    9.513    0.233   11.192
New coordinates:  -73.201  151.582  186.917
Old cell boundaries in direction Z:    7.500   11.250
New cell boundaries in direction Z:    7.395   11.456

-------------------------------------------------------
Program mdrun, VERSION 4.0.99_development_20090605
Source code file: domdec.c, line: 4038

Fatal error:
A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated
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 2, will try to stop all the nodes
Halting parallel program mdrun on CPU 2 out of 4

gcq#0: Thanx for Using GROMACS - Have a Nice Day

application called MPI_Abort(MPI_COMM_WORLD, -1) - process 2
[06:11:12] 
[06:11:12] Folding@home Core Shutdown: INTERRUPTED
application called MPI_Abort(MPI_COMM_WORLD, 102) - process 0
[06:24:51] ***** Got an Activate signal (2)
[06:24:51] Killing all core threads

Folding@Home Client Shutdown.

Code: Select all

06:09:39] 
[06:09:39] *------------------------------*
[06:09:39] Folding@Home Gromacs SMP Core
[06:09:39] Version 2.10 (Sun Aug 30 03:43:28 CEST 2009)
[06:09:39] 
[06:09:39] Preparing to commence simulation
[06:09:39] - Ensuring status. Please wait.
[06:09:40] Called DecompressByteArray: compressed_data_size=4835226 data_size=24044373, decompressed_data_size=24044373 diff=0
[06:09:40] - Digital signature verified
[06:09:40] 
[06:09:40] Project: 2671 (Run 59, Clone 80, Gen 122)
[06:09:40] 
[06:09:40] Assembly optimizations on if available.
[06:09:40] Entering M.D.
[06:09:50] un 59, Clone 80, Gen 122)
[06:09:50] 
[06:09:50] Entering M.D.
[06:10:03] CoreStatus = FF (255)
[06:10:03] Sending work to server
[06:10:03] Project: 2671 (Run 59, Clone 80, Gen 122)
[06:10:03] - Error: Could not get length of results file work/wuresults_04.dat
[06:10:03] - Error: Could not read unit 04 file. Removing from queue.