lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9960 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-05-30 17:54:44 +00:00
parent 2c34287e2f
commit d3ae4be6ef
4 changed files with 56 additions and 37 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
lib/awpmd/Makefile.lammps.empty Normal file
View File

@ -0,0 +1,5 @@
# Settings that the LAMMPS build will import when this package library is used
user-awpmd_SYSINC =
user-awpmd_SYSLIB =
user-awpmd_SYSPATH =

0
lib/awpmd/Makefile.lammps → lib/awpmd/Makefile.lammps.installed
View File

5
lib/awpmd/Makefile.lammps.linalg Normal file
View File

@ -0,0 +1,5 @@
# Settings that the LAMMPS build will import when this package library is used
user-awpmd_SYSINC =
user-awpmd_SYSLIB = -llinalg
user-awpmd_SYSPATH = -L../../lib/linalg

83
lib/awpmd/README
View File

@ -1,5 +1,28 @@
AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library
Ilya Valuev, Igor Morozov, JIHT RAS
valuev at physik.hu-berlin.de
June 2011
This is version 0.9 of the AWPMD library taken from JIHT GridMD project.
It contains interface to calculate electronic and electron-ion Hamiltonian,
norm matrix and forces for AWPMD method.
AWPMD is an open source program distributed under the terms
of wxWidgets Library License (see license directory for details).
-------------------------------------------------
This directory has source files to build a library that LAMMPS
links against when using the AWPMD package.
links against when using the USER-AWPMD package.
This library must be built with a C++ compiler, before LAMMPS is
built, so LAMMPS can link against it.
Build the library using one of the provided Makefiles or create your
own, specific to your compiler and system. For example:
make -f Makefile.g++
When you are done building this library, two files should
exist in this directory:
@ -7,47 +30,33 @@ exist in this directory:
libawpmd.a the library LAMMPS will link against
Makefile.lammps settings the LAMMPS Makefile will import
The latter file will have settings like this (can be omitted if blank):
Makefile.lammps is created by the make command, by copying one of the
Makefile.lammps.* files. See the EXTRAMAKE setting at the top of the
Makefile.* files.
user-awpmd_SYSINC =
user-awpmd_SYSLIB = -lblas -llapack
user-awpmd_SYSPATH =
It is IMPORTANT that you examine the final Makefile.lammps to insure
it is correct for your system, else the LAMMPS build will likely fail.
SYSINC is for settings needed to compile LAMMPS source files
SYSLIB is for additional system libraries needed by this package
SYSPATH is the path(s) to where those libraries are
Makefile.lammps has settings for 3 variables:
You must insure these settings are correct for your system, else
the LAMMPS build will likely fail.
user-awpmd_SYSINC = leave blank for this package
user-awpmd_SYSLIB = BLAS and LAPACK libraries needed by this package
user-awpmd_SYSPATH = path(s) to where those libraries are
-------------------------------------------------------------------------
You have several choices for these settings:
AWPMD (Antisymmetrized Wave Packet Molecular Dynamics) library
If the 2 libraries are already installed on your system, the settings
in Makefile.lammps.installed should work.
Ilya Valuev, Igor Morozov, JIHT RAS
valuev at physik.hu-berlin.de
June 2011
--------------
This is version 0.9 of the AWPMD library taken from JIHT GridMD project.
It contains interface to calculate electronic and electron-ion Hamiltonian,
norm matrix and forces for AWPMD method.
This library must be built with a C++ compiler, before LAMMPS is
built, so LAMMPS can link against it.
Build the library using one of the provided Makefiles or creating your
own, specific to your compiler and system. For example:
make -f Makefile.openmpi++
If the build is successful, you should end up with a libawpmd.a file.
--------------
AWPMD is an open source program distributed under the terms
of wxWidgets Library License (see license directory for details).
If they are not, you can install them yourself, and make
the appropriate settings.
If you want to use the version provided with LAMMPS in lib/linalg,
then the settings in Makefile.lammps.linalg should work. Note that in
this case you also need to build the linear-algebra in lib/linalg; see
the lib/linalg/README for more details.
You can leave these settings blank and specify them in your
src/MAKE/Makefile.machine file instead. In this case you should edit
the Makefile.* to use Makefile.lammps.empty when it creates
Makefile.lammps.