tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

changes in latte makefile for lattelib and README

Browse Source
This commit is contained in:
Christian Negre
2016-11-14 16:11:12 -07:00
committed by Richard Zamora
parent e59552c2ec
commit ef8d507338
2 changed files with 29 additions and 19 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
lib/latte/Makefile.lammps.gfortran
View File

@ -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

44
lib/latte/README
View File

@ -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