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mention example using the new Fortran module in examples/COUPLE/simple

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This commit is contained in:
Axel Kohlmeyer
2020-10-14 23:29:03 -04:00
parent 88644caaec
commit dc8e6bc5ab
2 changed files with 13 additions and 12 deletions
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18
doc/src/Fortran.rst
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@ -19,10 +19,12 @@ for a simple program using the Fortran interface would be:
mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps
Please note, that the MPI compiler wrapper is only required when the Please note, that the MPI compiler wrapper is only required when the
calling the library from an MPI parallel code. Please also note the order calling the library from an MPI parallel code. Please also note the
of the source files: the lammps.f90 file needs to be compiled first, order of the source files: the ``lammps.f90`` file needs to be compiled
since it provides the ``LIBLAMMPS`` module that is imported by the first, since it provides the ``LIBLAMMPS`` module that is imported by
Fortran code using the interface. the Fortran code using the interface. A working example code can be
found together with equivalent examples in C and C++ in the
``examples/COUPLE/simple`` folder of the LAMMPS distribution.
.. versionadded:: 9Oct2020 .. versionadded:: 9Oct2020
@ -36,11 +38,11 @@ Fortran code using the interface.
.. note:: .. note::
A contributed (and complete!) Fortran interface that is more A contributed (and complete!) Fortran interface that more
closely resembling the C-library interface is available closely resembles the C-library interface is available
in the ``examples/COUPLE/fortran2`` folder. Please see the in the ``examples/COUPLE/fortran2`` folder. Please see the
``README`` file in that folder for more information about that ``README`` file in that folder for more information about it
Fortran interface and how to contact its author and maintainer. and how to contact its author and maintainer.
---------- ----------

7
examples/COUPLE/simple/simple.f90
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@ -116,12 +116,11 @@ PROGRAM f_driver
natoms = NINT(lmp%get_natoms()) natoms = NINT(lmp%get_natoms())
ALLOCATE(x(3*natoms)) ALLOCATE(x(3*natoms))
! these calls are commented out, b/c libfwrapper.c ! these calls are commented out, because they are not interfaced yet
! needs to be updated to use gather_atoms and scatter_atoms
!CALL lammps_gather_atoms(ptr,'x',1,3,x) !CALL lmp%gather_atoms('x',1,3,x)
!x(1) = x(1) + epsilon !x(1) = x(1) + epsilon
!CALL lammps_scatter_atoms(ptr,'x',1,3,x) !CALL lmp%scatter_atoms('x',1,3,x)
DEALLOCATE(x) DEALLOCATE(x)