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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14072 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-09-24 22:48:28 +00:00
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4
examples/COUPLE/README
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@ -20,8 +20,8 @@ make mode=shlib machine
to create the static library liblammps_machine.a or the shared library
liblammps_machine.so for your code to link against. A soft link
(liblammps.a or liblammps.so) is also created that points to the most
recently built static or shared library. Your code can simply use the
soft link if you prefer.
recently built static or shared library. Your code build can simply
use the soft link if you prefer.
The library interface to LAMMPS is in src/library.cpp. Routines can
be easily added to this file so an external program can perform the

45
examples/COUPLE/simple/README
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@ -11,36 +11,29 @@ simple.f90 is the Fortran driver
libfwrapper.c is the Fortran-to-C wrapper
The 3 codes do the same thing, so you can compare them to see how to
drive LAMMPS in this manner. The C driver is similar in spirit to what
one could use to write a scripting language interface. See
python/examples/simple.py for an example of using Python as a wrapper
in that way. The Fortran driver in addition requires a wrapper
library that interfaces the C interface of the LAMMPS library to
Fortran and also translates the MPI communicator from Fortran to C.
drive LAMMPS from each language. See lammps/python/example/simple.py
to do something similar from Python. The Fortran driver requires an
additional wrapper library that interfaces the C interface of the
LAMMPS library to Fortran and also translates the MPI communicator
from Fortran to C.
First, you must build LAMMPS as a library, either static or shared.
See http://lammps.sandia.gov/doc/Section_start.html#start_5 for
details. To build it as a static library type this from
the src directory:
make makelib
make -f Makefile.lib g++
You can then build either driver code with a compile lines like these,
which include paths to the LAMMPS library interface, MPI, and FFTW
(assuming you built LAMMPS as a library with its PPPM solver).
Once you have built LAMMPS as a library (see examples/COUPLE/README),
you can then build any of the driver codes with compile lines like
these, which include paths to the LAMMPS library interface, MPI (an
installed MPICH in this case), and FFTW (assuming you built LAMMPS as
a library with its PPPM solver).
This builds the C++ driver with the LAMMPS library using a C++ compiler:
g++ -I/home/sjplimp/lammps/src -c simple.cpp
g++ -L/home/sjplimp/lammps/src simple.o \
-llammps_g++ -lfftw -lmpich -lmpl -lpthread -o simpleCC
-llammps -lfftw -lmpich -lmpl -lpthread -o simpleCC
This builds the C driver with the LAMMPS library using a C compiler:
gcc -I/home/sjplimp/lammps/src -c simple.c
gcc -L/home/sjplimp/lammps/src simple.o \
-llammps_g++ -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
-llammps -lfftw -lmpich -lmpl -lpthread -lstdc++ -o simpleC
This builds the Fortran wrapper and driver with the LAMMPS library
using a Fortran and C compiler, using the wrapper in the fortran
@ -50,12 +43,12 @@ cp ../fortran/libfwrapper.c .
gcc -I/home/sjplimp/lammps/src -c libfwrapper.c
gfortran -I/home/sjplimp/lammps/src -c simple.f90
gfortran -L/home/sjplimp/lammps/src simple.o libfwrapper.o \
-llammps_g++ -lfftw -lfmpich -lmpich -lpthread -lstdc++ -o simpleF
-llammps -lfftw -lfmpich -lmpich -lpthread -lstdc++ -o simpleF
You then run simpleCC, simpleC, or simpleF on a parallel machine
on some number of processors Q with 2 arguments:
mpirun -np Q simpleCC P in.lj
% mpirun -np Q simpleCC P in.lj
P is the number of procs you want LAMMPS to run on (must be <= Q) and
in.lj is a LAMMPS input script.
@ -80,8 +73,8 @@ extend the wrapper if desired.
The C++ driver does the same thing, except that it instantiates LAMMPS
as an object first. Some of the functions in src/library.cpp can be
invoked directly as methods within appropriate LAMMPS classes, which
is what the driver does. Any public LAMMPS class method could be
called from the driver this way. However the get/put functions are
only implemented in src/library.cpp, so the C++ driver calls them as
C-style functions.
by-passed and invoked directly as methods within appropriate LAMMPS
classes, which is what the driver does. Any public LAMMPS class
method could be called from the driver this way. However the get/put
functions are only implemented in src/library.cpp, so the C++ driver
calls them as C-style functions.