forked from lijiext/lammps
34 lines
1.4 KiB
Plaintext
34 lines
1.4 KiB
Plaintext
LAMMPS cmm-cg example problems
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Each of these sub-directories contains a sample problem for the CMM
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coarse grained MD potentials that you can run with LAMMPS. The
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represent some typical uses and are also used to verify the
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implmentation in LAMMPS.
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Each problem has an input script (in.*) and produces a log file
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(log.*) and trajectory file in compressed .xtc format (*.xtc) when it
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runs. Inputs are usually set up to read the start configuration and
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topology from a data file (data.*) and the matching force field
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parameter from an include file (parms.*).
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A few sample log file outputs on different machines and different
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numbers of processors are included in the directories to compare your
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answers to. E.g. a log file like log.crack.date.foo.P means it ran on
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P processors of machine "foo" with the dated version of LAMMPS. Note
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that these problems should get statistically similar answers when run
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on different machines or different numbers of processors, but not
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identical answers to those in the log of dump files included here.
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See the Errors section of the LAMMPS documentation for more
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discussion.
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The examples also provide matching topology files for visualization
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(*.psf) so that the .xtc trajectories can be visualized with VMD.
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These are the sample systems the various sub-directories:
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peg-verlet: coarse grained PEG surfactant/water mixture lamella
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verlet version
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this example uses the plain LJ term only, no charges
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(more to come)
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