changes in fix_latte (d43bd57a) · Commits · 郑智淋 / lammps

lib/latte/Makefile.lammps.ifort

+21 −4

Original line number	Diff line number	Diff line
		# Settings that the LAMMPS build will import when this package library is used
		# Settings that the LAMMPS build will import when this package is installed
		# Change all the flags and paths accordingly
		# If using PROGRESS/BML set PROGRESS to ON
		# For more information about these libraries see:
		# BML: https://github.com/qmmd/bml
		# PROGRESS: https://github.com/losalamos/qmd-progress
		# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download

		latte_SYSINC =
		latte_SYSLIB = -lifcore -lsvml -lompstub -limf
		latte_SYSPATH = -L/opt/intel/fce/10.0.023/lib
		latte_PATH = ${HOME}/exaalt/LATTE
		progress_PATH = ${HOME}/qmd-progress
		bml_PATH = ${HOME}/bml
		metis_PATH = ${HOME}/Programs/metis-5.1.0

		latte_SYSINC = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
		latte_SYSLIB = -openmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a \
		-lifcore -lsvml -lompstub -limf -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 \
		-lmkl_intel_thread -lmkl_core -lmkl_intel_thread -lpthread -openmp -O0 \
		# Uncomment the following line to use PROGRESS/BML
		latte_SYSLIB += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml -L${metis_PATH}/install -lmetis


		latte_SYSPATH = -L/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64

+14 −3

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "force.h"
		#include "update.h"
		#include "neighbor.h"
		#include "domain.h"
		#include "neigh_request.h"
		#include "neigh_list.h"
		#include "modify.h"
		@@ -29,7 +30,7 @@ using namespace LAMMPS_NS;
		using namespace FixConst;

		extern "C" {
		void latte(int, double, int, double);
		void latte(int, double, int, int, double, double, double, double);
		}

		#define INVOKED_PERATOM 8
		@@ -226,7 +227,17 @@ void FixLatte::post_force(int vflag)
		modify->addstep_compute(update->ntimestep+1);
		*/
		int natoms = (int) atom->natoms;
		latte(&natoms,&atom->x[0][0],atom->type,&atom->f[0][0]);
		// int* n1types -> (int) atom->ntypes;
		// domain->boxlo;
		// domain->boxhi;
		// domain->boylo;
		// domain->boyhi;
		// domain->bozlo;
		// domain->bozhi;
		// double* lo = &domain->boxlo;

		latte(&natoms,&atom->x[0][0],atom->type,&atom->ntypes,&atom->mass[1], \
		&domain->boxlo[0],&domain->boxhi[0], &atom->f[0][0]);
		// latte(&natoms,&atom->x[0][0],atom->type);

		// construct H0,S,Z