diff --git a/lib/mscg/README b/lib/mscg/README index b73c8563cd1bc4d76051fcff05acb6c9d4fbaee2..329eebba969629ce734734dbf4bdaa92e1a097de 100755 --- a/lib/mscg/README +++ b/lib/mscg/README @@ -6,12 +6,11 @@ The MS-CG library is available at https://github.com/uchicago-voth/MSCG-release and was developed by Jacob Wagner in Greg Voth's group at the University of Chicago. -This library requires a compiler with C++11 support (e.g., g++ v4.9+), -LAPACK, and the GNU scientific library (GSL v 2.1+). +This library requires a the GNU scientific library (GSL v 2.1+). You can type "make lib-mscg" from the src directory to see help on how to download and build this library via make commands, or you can do -the same thing by typing "python Install.py" from within this +the same thing by typing "python Install.py -m <machine>" from within this directory, or you can do it manually by following the instructions below. @@ -21,17 +20,17 @@ You must perform the following steps yourself. 1. Download MS-CG at https://github.com/uchicago-voth/MSCG-release either as a tarball or via SVN, and unpack the tarball either in - this /lib/mscg directory or somewhere else on your system. + this lib/mscg directory or somewhere else on your system. + +2. Ensure that you have GSL installed and a compiler with support for C++11. -2. Ensure that you have LAPACK and GSL (or Intel MKL) as well as a compiler - with support for C++11. - 3. Compile MS-CG from within its home directory using your makefile of choice: - % make -f Makefile."name" libmscg.a - It is recommended that you start with Makefile.g++_simple - for most machines + % make -f Makefile.<machine> libmscg.a + It is recommended that you start with Makefile.g++_simple for + most machines. There are also two Makefile with settings matching + the "mpi" and "serial" makefiles in the main LAMMPS folder. -4. There is no need to install MS-CG if you only wish +4. There is no need to install MS-CG system-wide if you only wish to use it from LAMMPS. 5. Create two soft links in this dir (lib/mscg) to the MS-CG src @@ -43,6 +42,9 @@ You must perform the following steps yourself. % ln -s /usr/local/include includelink % ln -s /usr/local/lib liblink +6. Copy a suitable Makefile.lammps.<machine> to Makefile.lammps or + copy Makefile.lammps.default to Makefile.lammps and edit as needed. + ----------------- When these steps are complete you can build LAMMPS with the MS-CG