Building LAMMPS with REAX

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” <[email protected]…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.

I.e. src/USER-REAXC.

Steve