From d3ae4be6effb332120e3d7288a73ed61adde0da2 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 30 May 2013 17:54:44 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9960 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/awpmd/Makefile.lammps.empty | 5 ++ ...efile.lammps => Makefile.lammps.installed} | 0 lib/awpmd/Makefile.lammps.linalg | 5 ++ lib/awpmd/README | 83 ++++++++++--------- 4 files changed, 56 insertions(+), 37 deletions(-) create mode 100644 lib/awpmd/Makefile.lammps.empty rename lib/awpmd/{Makefile.lammps => Makefile.lammps.installed} (100%) create mode 100644 lib/awpmd/Makefile.lammps.linalg diff --git a/lib/awpmd/Makefile.lammps.empty b/lib/awpmd/Makefile.lammps.empty new file mode 100644 index 0000000000..d80c517f3d --- /dev/null +++ b/lib/awpmd/Makefile.lammps.empty @@ -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 = diff --git a/lib/awpmd/Makefile.lammps b/lib/awpmd/Makefile.lammps.installed similarity index 100% rename from lib/awpmd/Makefile.lammps rename to lib/awpmd/Makefile.lammps.installed diff --git a/lib/awpmd/Makefile.lammps.linalg b/lib/awpmd/Makefile.lammps.linalg new file mode 100644 index 0000000000..bf2a7a2c6b --- /dev/null +++ b/lib/awpmd/Makefile.lammps.linalg @@ -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 diff --git a/lib/awpmd/README b/lib/awpmd/README index 548f86536d..0f813d623c 100644 --- a/lib/awpmd/README +++ b/lib/awpmd/README @@ -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.