git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9968 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-05-30 19:26:34 +00:00
parent c50f626457
commit 52a814dff1
2 changed files with 41 additions and 33 deletions

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@ -1,5 +1,9 @@
# library build makefile for colvars module
# which file will be copied to Makefile.lammps
EXTRAMAKE = Makefile.lammps.empty
# ------ SETTINGS ------
CXX = i686-pc-mingw32-g++
@ -28,6 +32,7 @@ default: $(LIB) $(EXE)
$(LIB): $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
@cp $(EXTRAMAKE) Makefile.lammps
colvars_standalone: colvars_main.o colvarproxy_standalone.o $(LIB)
$(CXX) -o $@ $(CXXFLAGS) $^

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@ -1,26 +1,8 @@
This directory has source files to build a library that LAMMPS
links against when using the USER-COLVARS package.
When you are done building this library, two files should
exist in this directory:
libcolvars.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):
colvars_SYSINC =
colvars_SYSLIB =
colvars_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.
-------------------------------------------------------------------------
This library is the portable "colvars" module, originally interfaced
with the NAMD MD code, to provide an extensible software framework,
that allows enhanced sampling in molecular dynamics simulations.
The module is written to maximize performance, portability,
flexibility of usage for the user, and extensibility for the developer.
The following publication describes the principles of
the implementation of this library:
@ -30,21 +12,42 @@ the implementation of this library:
J. Hénin, G. Fiorin, C. Chipot, and M. L. Klein,
J. Chem. Theory Comput., 6, 35-47 (2010).
This library is the portable "colvars" module, originally interfaced
with the NAMD MD code, to provide an extensible software framework,
that allows enhanced sampling in molecular dynamics simulations.
The module is written to maximize performance, portability,
flexibility of usage for the user, and extensibility for the developer.
-------------------------------------------------
This directory has source files to build a library that LAMMPS
links against when using the USER-COLVARS 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
own, specific to your compiler and system. For example:
Build the library using one of the provided Makefile.* files or create
your own, specific to your compiler and system. For example:
make -f Makefile.g++
If the build is successful, you should end up with a libcolvars.a file.
When you are done building this library, two files should
exist in this directory:
libcolvars.a the library LAMMPS will link against
Makefile.lammps settings the LAMMPS Makefile will import
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.
IMPORTANT: You must 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-colvars_SYSINC = leave blank for this package unless debugging
user-colvars_SYSLIB = leave blank for this package
user-colvars_SYSPATH = leave blank for this package
You have several choices for these settings:
Since they do not normally need to be set, the settings in
Makefile.lammps.empty should work.
If you want to set a debug flag recognized by the library, the
settings in Makefile.lammps.debug should work.