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7d290b98cb
All input files now have the "echo" directive. Also where necessary the baselines have been updated upto and including br2_dk.out. There is more to follow...
257 lines
9.3 KiB
Text
257 lines
9.3 KiB
Text
argument 1 = fsc.nw
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============================== echo of input deck ==============================
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echo
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memory heap 1 mb stack 36 mb global 12 mb
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start fsc
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prepare
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system fsc_em
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new_top new_seq
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end
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task prepare
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prepare
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read rst fsc_em.rst
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write pdb fsc_em.pdb
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end
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task prepare
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 6.0
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------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2010
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = arcen
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program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
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date = Mon Oct 25 15:19:34 2010
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compiled = Mon_Oct_25_14:31:37_2010
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source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
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nwchem branch = Development
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input = fsc.nw
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prefix = fsc.
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data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/fsc.db
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status = startup
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nproc = 4
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time left = -1s
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Memory information
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------------------
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heap = 131073 doubles = 1.0 Mbytes
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stack = 4718593 doubles = 36.0 Mbytes
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global = 1572864 doubles = 12.0 Mbytes (distinct from heap & stack)
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total = 6422530 doubles = 49.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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NWChem Input Module
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-------------------
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Prepare Module
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--------------
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Force field amber
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Directories used for fragment and segment files
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
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./
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Parameter files used to resolve force field parameters
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
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./amber.par
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PDB geometry fsc.pdb
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Created sequence ./fsc.seq
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Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
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Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
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Parameter file ./amber.par
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Total charge 0.000000
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Created topology fsc.top
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Topology fsc.top
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No command file found: Default restart directives
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Crystal waters done
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Solute centered in x-dimension
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Solute centered in y-dimension
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Solute centered in z-dimension
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Boxsize determined to 5.563100 5.398600 6.141000
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6HID ND1 7THR O 0.945448
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6HID HD1 7THR O 1.037411
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6HID NE2 37ARG NH1 0.736789
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29HIE ND1 47ASN OD1 1.704052
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29HIE NE2 47ASN OD1 1.854083
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29HIE HE2 47ASN OD1 1.938611
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Created restart fsc_em.rst
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Task times cpu: 0.5s wall: 0.6s
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NWChem Input Module
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-------------------
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Prepare Module
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--------------
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Force field amber
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Directories used for fragment and segment files
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
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./
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Parameter files used to resolve force field parameters
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
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/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
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./amber.par
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Using existing topology fsc.top
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Topology fsc.top
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Restart generation using command file directives
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Read restart fsc_em.rst
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Created pdb fsc_em.pdb
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Task times cpu: 0.2s wall: 0.2s
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Summary of allocated global arrays
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-----------------------------------
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No active global arrays
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GA Statistics for process 0
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------------------------------
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create destroy get put acc scatter gather read&inc
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calls: 0 0 0 0 0 0 0 0
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number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
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bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
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bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
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Max memory consumed for GA by this process: 0 bytes
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MA_summarize_allocated_blocks: starting scan ...
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MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
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MA usage statistics:
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allocation statistics:
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heap stack
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---- -----
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current number of blocks 0 0
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maximum number of blocks 7 33
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current total bytes 0 0
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maximum total bytes 1404048 4783384
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maximum total K-bytes 1405 4784
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maximum total M-bytes 2 5
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NWChem Input Module
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-------------------
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CITATION
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--------
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Please cite the following reference when publishing
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results obtained with NWChem:
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M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
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T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
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E. Apra, T.L. Windus, W.A. de Jong
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"NWChem: a comprehensive and scalable open-source
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solution for large scale molecular simulations"
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Comput. Phys. Commun. 181, 1477 (2010)
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doi:10.1016/j.cpc.2010.04.018
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AUTHORS & CONTRIBUTORS
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----------------------
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E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
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M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
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J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
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R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
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V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
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G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
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R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
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D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
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K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
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B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
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X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
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M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
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Total times cpu: 0.7s wall: 0.8s
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