diff --git a/lib/latte/Makefile.lammps.gfortran b/lib/latte/Makefile.lammps.gfortran index 76913c6e5b..37003db31d 100644 --- a/lib/latte/Makefile.lammps.gfortran +++ b/lib/latte/Makefile.lammps.gfortran @@ -4,7 +4,7 @@ # For more information about these libraries see: # BML: https://github.com/qmmd/bml # PROGRESS: https://github.com/losalamos/qmd-progress -# METIS: +# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download latte_PATH = ${HOME}/exaalt/LATTE progress_PATH = ${HOME}/qmd-progress @@ -12,7 +12,7 @@ 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 = -fopenmp ${latte_PATH}/liblatte/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \ +latte_SYSLIB = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \ -lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \ -lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm diff --git a/lib/latte/README b/lib/latte/README index 423f47ac52..3acd85095a 100644 --- a/lib/latte/README +++ b/lib/latte/README @@ -2,31 +2,41 @@ This directory contains build settings for the LATTE library which is required to use the LATTE package and its fix latte command in a LAMMPS input script. -Information about the LATTE DFTB code can be found at ... The LATTE -developement effort is led by Anders Niklasson, etc at LANLS. +Information about the LATTE DFTB code can be found at: +https://github.com/losalamos/LATTE + +The LATTE development effort is led by Marc Cawkwell and +Anders Niklasson at Los Alamos National Laboratory. To download, build, and install LATTE as a library on your system, -follow these steps. We are working on scripts that will automate this -process. +follow these steps: + +- Download or clone the LATTE source code from: + https://github.com/losalamos/LATTE. -Go to this web site: https://??? and download a current tarball. The -tarball you download is "latte-??.tgz", which can be unpacked in this -directory or wherever you wish: +- Modify the makefile.CHOICES according to your system architecture + and compilers. + +- Set the MAKELIB flag to ON in makefile.CHOICES and finally, build the + code with the make command. -tar xvfz latte*tgz - -Note that if you unpack and build LATTE in this directory, when you +Note that if you unpack and build LATTE in this directory, if you download a new LAMMPS tarball, the files you have added here will be -lost. So you likely want to build it somewhere else. +lost. So you likely want to build it somewhere else. The recommended +place is the home directory. -Build instructions for LATTE library ... +To build LAMMPS with the LATTE library you should follow the following +instructions: -When you have successully built the LATTE library, you can build -LAMMPS with the LATTE package installed: +- makefile.lammps.* to makefile.lammps in the /lammps/lib/latte directory. -$ cd lammps/src -$ make yes-latte -$ make g++ (or whatever target you wish) +- Change the path, flags and compilers on the makefile.lammps according + to your compilers, architecture and the LATTE location. + +- Finally, you should execute the following commands: + $ cd lammps/src + $ make yes-latte + $ make g++ (or whatever target you wish) Note that the Makefile.lammps file in this directory is required to allow the LAMMPS build to find the necessary LATTE files. You should