forked from lijiext/lammps
59 lines
2.5 KiB
Plaintext
59 lines
2.5 KiB
Plaintext
This directory has a simple C and C++ code that shows how LAMMPS can
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be linked to a driver application as a library. The purpose is to
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illustrate how another code could perform computations while using
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LAMMPS to perform MD, or how an umbrella code or script could call
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both LAMMPS and some other code to perform a coupled calculation.
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simple.cpp is the C++ driver
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simple.c is the C driver
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The 2 codes do the same thing, so you can compare them to see how to
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drive LAMMPS in this manner. The C driver is similar in spirit to
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what one could use from a Fortran program or scripting language.
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You can then build either driver code with a compile line something
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like this, which includes paths to the LAMMPS library interface, MPI,
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and FFTW (assuming you built LAMMPS as a library with its PPPM
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solver).
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This builds the C++ driver with the LAMMPS library using a C++ compiler:
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g++ -I/home/sjplimp/lammps/src -c simple.cpp
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g++ -L/home/sjplimp/lammps/src simple.o \
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-llmp_g++ -lfftw -lmpich -lpthread -o simpleCC
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This builds the C driver with the LAMMPS library using a C compiler:
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gcc -I/home/sjplimp/lammps/src -c simple.c
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gcc -L/home/sjplimp/lammps/src simple.o \
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-llmp_g++ -lfftw -lmpich -lpthread -lstdc++ -o simpleC
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You then run simpleCC or simpleC on a parallel machine on some number
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of processors Q with 2 arguments:
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mpirun -np Q simpleCC P in.lj
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P is the number of procs you want LAMMPS to run on (must be <= Q) and
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in.lj is a LAMMPS input script.
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The driver will launch LAMMPS on P procs, read the input script a line
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at a time, and pass each command line to LAMMPS. The final line of
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the script is a "run" command, so LAMMPS will run the problem.
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The driver then requests all the atom coordinates from LAMMPS, moves
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one of the atoms a small amount "epsilon", passes the coordinates back
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to LAMMPS, and runs LAMMPS again. If you look at the output, you
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should see a small energy change between runs, due to the moved atom.
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The C driver is calling C-style routines in the src/library.cpp file
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of LAMMPS. You could add any functions you wish to this file to
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manipulate LAMMPS data however you wish.
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The C++ driver does the same thing, except that it instantiates LAMMPS
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as an object first. Some of the functions in src/library.cpp can be
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invoked directly as methods within appropriate LAMMPS classes, which
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is what the driver does. Any public LAMMPS class method could be
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called from the driver this way. However the get/put functions are
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only implemented in src/library.cpp, so the C++ driver calls them as
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C-style functions.
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