diff --git a/lib/awpmd/Makefile.lammps b/lib/awpmd/Makefile.lammps.empty similarity index 77% copy from lib/awpmd/Makefile.lammps copy to lib/awpmd/Makefile.lammps.empty index 6b089784a..d80c517f3 100644 --- a/lib/awpmd/Makefile.lammps +++ b/lib/awpmd/Makefile.lammps.empty @@ -1,5 +1,5 @@ # Settings that the LAMMPS build will import when this package library is used user-awpmd_SYSINC = -user-awpmd_SYSLIB = -lblas -llapack +user-awpmd_SYSLIB = user-awpmd_SYSPATH = diff --git a/lib/awpmd/Makefile.lammps b/lib/awpmd/Makefile.lammps.installed similarity index 100% copy from lib/awpmd/Makefile.lammps copy to lib/awpmd/Makefile.lammps.installed diff --git a/lib/awpmd/Makefile.lammps b/lib/awpmd/Makefile.lammps.linalg similarity index 59% rename from lib/awpmd/Makefile.lammps rename to lib/awpmd/Makefile.lammps.linalg index 6b089784a..bf2a7a2c6 100644 --- a/lib/awpmd/Makefile.lammps +++ b/lib/awpmd/Makefile.lammps.linalg @@ -1,5 +1,5 @@ # Settings that the LAMMPS build will import when this package library is used user-awpmd_SYSINC = -user-awpmd_SYSLIB = -lblas -llapack -user-awpmd_SYSPATH = +user-awpmd_SYSLIB = -llinalg +user-awpmd_SYSPATH = -L../../lib/linalg diff --git a/lib/awpmd/README b/lib/awpmd/README index 548f86536..0f813d623 100644 --- a/lib/awpmd/README +++ b/lib/awpmd/README @@ -1,53 +1,62 @@ -This directory has source files to build a library that LAMMPS -links against when using the AWPMD package. - -When you are done building this library, two files should -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): - -user-awpmd_SYSINC = -user-awpmd_SYSLIB = -lblas -llapack -user-awpmd_SYSPATH = - -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 - -You must insure these settings are correct for your system, else -the LAMMPS build will likely fail. - -------------------------------------------------------------------------- - 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 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 creating your +Build the library using one of the provided Makefiles or create your own, specific to your compiler and system. For example: -make -f Makefile.openmpi++ +make -f Makefile.g++ -If the build is successful, you should end up with a libawpmd.a file. +When you are done building this library, two files should +exist in this directory: --------------- +libawpmd.a the library LAMMPS will link against +Makefile.lammps settings the LAMMPS Makefile will import -AWPMD is an open source program distributed under the terms -of wxWidgets Library License (see license directory for details). +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. + +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. + +Makefile.lammps has settings for 3 variables: + +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: + +If the 2 libraries are already installed on your system, the settings +in Makefile.lammps.installed should work. + +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.