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@ -23,17 +23,45 @@ in.spparks SPPARKS input script, without the run command
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lmppath.h contains path to LAMMPS home directory
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spkpath.h contains path to SPPARKS home directory
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After editing the Makefile.g++, lmppath.h, and spkpath.h files to make
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them suitable for your box, type:
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-----------------------------------
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make -f Makefile.g++
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(1) To build and run this coupled application, you must have SPPARKS
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built on your system. It's WWW site is https://spparks.github.io and
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it can be downloaded as a tarball or cloned as a local Git repo.
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and you should get a lmpspk executable.
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To build SPPARKS, do the following:
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NOTE: To build and run this coupled application, you must of course,
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have SPPARKS built on your system. It's WWW site is
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http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source
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code.
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% cd spparks/src
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% make mpi
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% make mode=lib mpi # build SPPARKS as a library
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-----------------------------------
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(2) You must also build the coupling library in
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lammps/examples/COUPLE/library.
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To build the coupling library, do the following:
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% cd lammps/examples/COUPLE/library
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% make -f Makefile.mpi
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-----------------------------------
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(3) Edit the Makefile.mpi, lmppath.h, and spkpath.h files in this
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directory to make them suitable for your box. Each of the 3 files
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has a comment telling you what to do.
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-----------------------------------
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(4) Build the coupled lmpspk application in this directory.
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% make -f Makefile.mpi
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This should give you a lmpspk executable.
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-----------------------------------
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(5) Run the test simulation
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You can run lmpspk in serial or parallel as:
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@ -65,11 +93,15 @@ The driver code launches both SPPARKS and LAMMPS in parallel and they
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both decompose their spatial domains in the same manner. The datums
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in SPPARKS (lattice sites) are the same as the datums in LAMMPS
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(coarse-grained particles). If this were not the case, more
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sophisticated inter-code communication could be performed.
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sophisticated inter-code communication could be performed. Note that
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the in.lammps and data.lammps files are not inputs; they are generated
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by the lmpspk driver.
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You can look at the log files in the directory to see sample LAMMPS
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and SPPARKS output for this simulation. Dump files produced by the
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run are stored as dump.mc and dump.md. The image*.png files show
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snapshots from both the LAMMPS and SPPARKS output. Note that the
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in.lammps and data.lammps files are not inputs; they are generated by
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the lmpspk driver.
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You can look at the log files in the directory to see LAMMPS and
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SPPARKS output for this simulation run on 1 and 4 processors. Dump
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files produced by the run are named dump.mc and dump.md. The image
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PPM files show snapshots from the SPPARKS and LAMMPS output. Compare
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the image_spparks.0019.ppm and image_lammps.0190.ppm file. They were
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written at the same point in the simulation by both codes. The color
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maps for the 2 codes are not the same, but the morphology of the
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grains is.
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Steve Plimpton