LAMMPS developer,
I just built LAMMPS on our XC40 with the REAX package. I built as follows:
cd lib/reax
make
<successfully built reax library>
cd ../../src
make clean-all
make yes-reax
make
<succesfull build of lammps with reax>
However when I run my reax test case I get the following error:
LAMMPS (15 May 2015)
Reading data file ...
orthogonal box = (144.223 148.554 145.205) to (205.777 201.446 204.795)
4 by 4 by 4 MPI processor grid
reading atoms ...
18518 atoms
Finding 1-2 1-3 1-4 neighbors ...
Special bond factors lj: 0 0 0
Special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
ERROR: Unknown pair style (../force.cpp:176)
Application 1857365 exit codes: 1
Am I missing something in my build?
George Petit
Lockheed Martin
ARL DSRC Customer Support Team Lead
[email protected]...
410-278-9283
What is the pair style line in your input script?
And if you run lmp_machine -h it will list
all the pair styles available in that executable.
Steve
LAMMPS developer,
I just built LAMMPS on our XC40 with the REAX package. I built as follows:
unless there is a very particular reason to use the old REAX, please
install the USER-REAXC package instead.
the fortran based REAX code is effectively unmaintained, all features
of REAX (and then some) should be available in USER-REAXC and
USER-REAXC should be much faster and has better memory management (the
fortran code is based on static arrays).
axel.
Agree d with Axel. If you have to build reax, the syntax should be
make -f Makefile.foo
Ray
2015/6/12 上午7:57於 “Axel Kohlmeyer” <akohlmey@…43…4…>寫道：
Ray,
I did use "make -f Makefie.intel" when I built the REAX library. Sorry I wasn't clearer on that. I cannot find USER_REAXC or REAXC source code anywhere in the download I am building from. Is there a separate download for this library?
George Petit
Lockheed Martin
ARL DSRC Customer Support Team Lead
[email protected]...
410-278-9283
Ray,
I did use "make -f Makefie.intel" when I built the REAX library. Sorry I wasn't clearer on that. I cannot find USER_REAXC or REAXC source code anywhere in the download I am building from. Is there a separate download for this library?
what version of the source do you use? have you looked at the LAMMPS
documentation and description of package?
there is no library for USER-REAXC it is all in a single package in
the main LAMMPS source directory. this is all explained in detail in
the documentation. please have another look.
axel.