Hi All,
I am new to using lamps. I have gotten it to run on some of the examples, just not the reax example. On the http://lammps.sandia.gov/download.html download page, I first downloaded “LAMMPS — C++ version (9 Jan 2009), original release, GPL license, 15.4 Mb” and got a package named lammps-9Jan09, but that one didn’t seem to have the reax force field. Then I downloaded “Upgrade to the last major release (9 Jan 2009 C++ version) with all subsequent bug fixes and new features described on this page”, and I got a package named lamps-23-Mar09, that one had the reax force field and reax example.
When I run the lamps-23-Mar09 version however, the lamps executable says that it is version 9 Jan 2009. It complains when I run the reax example, but not the crack example. I deleted the other package and executable, so I am sure that I am using the lamps-23-Mar09 package.
~/lammps-23Mar09/examples/reax
$ …/…/src/lmp.exe < in.reax.rdx
LAMMPS (9 Jan 2009)
Reading data file …
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 processor grid
21 atoms
ERROR: Invalid pair style
I am guessing that there is some sort of versioning issue going on. Can anyone help me out?
Thanks,
Mark
Hi Mark,
One possibility is that you didn’t compile the code correctly.
Did you use the reax package when compiling?
Also it seems you are using cygwin or some form of linux
for windows. You may need to modify some things in your makefile.
I am pasting an example from the “serial” compilation of the code
that I have but I don’t know how useful it will be for you.
Let me know how it works,
George
CC = g++
CCFLAGS = -g -O -I…/STUBS -DFFT_NONE -I…/…/lib/reax
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L…/STUBS -L…/…/lib/reax
USRLIB = -lmpi -lreax -lg2c
SYSLIB =
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
George Papakonstantopoulos, Ph.D.
Materials Analysis and Molecular Modeling Group,
Division of Analytical and Systems Research,
Arkema Inc. Research Center
Reax was added after the 9Jan09 release, so it's in
the current (upgrade) tarball but not the original 9Jan09
one. Both are available on the download page. You do
have to build it with the reax package in place and the
reax library compiled. The doc pages on building LAMMPS
tell you how to do this. Also, any upgrade version will
still print out the original version (9Jan in this case), since
that string in the code isn't changed every time there is
a patch. The tarball will unpack to the correct version
name however.
Steve