Code: Select all
[18:44:35] + Processing work unit
[18:44:35] Core required: FahCore_a3.exe
[18:44:35] Core found.
[18:44:35] Working on queue slot 03 [April 10 18:44:35 UTC]
[18:44:35] + Working ...
[18:44:35]
[18:44:35] *------------------------------*
[18:44:35] Folding@Home Gromacs SMP Core
[18:44:35] Version 2.27 (Dec. 15, 2010)
[18:44:35]
[18:44:35] Preparing to commence simulation
[18:44:35] - Ensuring status. Please wait.
[18:44:45] - Looking at optimizations...
[18:44:45] - Working with standard loops on this execution.
[18:44:45] - Created dyn
[18:44:45] - Files status OK
[18:44:45] - Expanded 3811517 -> 4169428 (decompressed 109.3 percent)
[18:44:45] Called DecompressByteArray: compressed_data_size=3811517 data_size=4169428, decompressed_data_size=4169428 diff=0
[18:44:45] - Digital signature verified
[18:44:45]
[18:44:45] Project: 6097 (Run 0, Clone 36, Gen 192)
[18:44:45]
[18:44:45] Entering M.D.
:-) G R O M A C S (-:
Groningen Machine for Chemical Simulation
:-) VERSION 4.5.3 (-:
Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,
Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff,
Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz,
Michael Shirts, Alfons Sijbers, Peter Tieleman,
Berk Hess, David van der Spoel, and Erik Lindahl.
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2010, The GROMACS development team at
Uppsala University & The Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
:-) Gromacs (-:
Reading file work/wudata_03.tpr, VERSION 4.5.1-dev-20100930-afd66-dirty (single precision)
Starting 4 threads
[18:44:51] Mapping NT from 4 to 4
Making 1D domain decomposition 1 x 4 x 1
starting mdrun 'Solvated system'
96500000 steps, 386000.0 ps (continuing from step 96000000, 384000.0 ps).
[18:44:52] Completed 0 out of 500000 steps (0%)
step 96000000: Water molecule starting at atom 37134 can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
[18:44:53] CoreStatus = 0 (0)
[18:44:53] Sending work to server
[18:44:53] Project: 6097 (Run 0, Clone 36, Gen 192)
[18:44:53] - Error: Could not get length of results file work/wuresults_03.dat
[18:44:53] - Error: Could not read unit 03 file. Removing from queue.
[18:44:53] - Preparing to get new work unit...
[18:44:53] Cleaning up work directory