Merge pull request #2357 from akohlmey/lib-get-mpi-comm (101d3914) · Commits · 郑智淋 / lammps

doc/src/pg_lib_properties.rst

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		@@ -21,6 +21,11 @@ event as atoms are migrating between sub-domains.

		-----------------------

		.. doxygenfunction:: lammps_get_mpi_comm
		:project: progguide

		-----------------------

		.. doxygenfunction:: lammps_get_natoms
		:project: progguide

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		@@ -332,6 +332,8 @@ class lammps(object):

		self.lib.lammps_version.argtypes = [c_void_p]

		self.lib.lammps_get_mpi_comm.argtypes = [c_void_p]

		self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)]

		self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p]
		@@ -601,6 +603,28 @@ class lammps(object):

		# -------------------------------------------------------------------------

		def get_mpi_comm(self):
		"""Get the MPI communicator in use by the current LAMMPS instance

		This is a wrapper around the :cpp:func:`lammps_get_mpi_comm` function
		of the C-library interface. It will return ``None`` if either the
		LAMMPS library was compiled without MPI support or the mpi4py
		Python module is not available.

		:return: MPI communicator
		:rtype: MPI_Comm
		"""

		if self.has_mpi4py and self.has_mpi_support:
		from mpi4py import MPI
		f_comm = self.lib.lammps_get_mpi_comm(self.lmp)
		c_comm = MPI.Comm.f2py(f_comm)
		return c_comm
		else:
		return None

		# -------------------------------------------------------------------------

		def file(self, path):
		"""Read LAMMPS commands from a file.

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		@@ -532,6 +532,40 @@ int lammps_version(void *handle)
		return atoi(lmp->universe->num_ver);
		}


		/* ---------------------------------------------------------------------- */

		/** Return current LAMMPS world communicator as integer
		*
		\verbatim embed:rst

		This will take the LAMMPS "world" communicator and convert it to an
		integer using ``MPI_Comm_c2f()``, so it is equivalent to the
		corresponding MPI communicator in Fortran. This way it can be safely
		passed around between different programming languages. To convert it
		to the C language representation use ``MPI_Comm_f2c()``.

		If LAMMPS was compiled with MPI_STUBS, this function returns -1.

		.. versionadded:: 15Sep2020

		\endverbatim
		* \sa lammps_open_fortran
		*
		* \param handle pointer to a previously created LAMMPS instance
		* \return Fortran representation of the LAMMPS world communicator */

		int lammps_get_mpi_comm(void *handle)
		{
		#ifdef MPI_STUBS
		return -1;
		#else
		LAMMPS lmp = (LAMMPS ) handle;
		MPI_Fint f_comm = MPI_Comm_c2f(lmp->world);
		return f_comm;
		#endif
		}

		/* ---------------------------------------------------------------------- */

		/** Return the total number of atoms in the system.

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		@@ -98,6 +98,7 @@ void lammps_commands_string(void handle, const char str);
		* ----------------------------------------------------------------------- */

		int lammps_version(void *handle);
		int lammps_get_mpi_comm(void* handle);
		double lammps_get_natoms(void *handle);
		double lammps_get_thermo(void handle, char keyword);

+8 −0

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		@@ -41,5 +41,13 @@ protected:
		}
		};

		TEST_F(LAMMPS_properties, get_mpi_comm) {
		int f_comm = lammps_get_mpi_comm(lmp);
		if (lammps_config_has_mpi_support())
		EXPECT_GE(f_comm,0);
		else
		EXPECT_EQ(f_comm,-1);
		};

		TEST_F(LAMMPS_properties, box) {
		};