In order to use the LAMMPS potential you must first build the serial library
version of LAMMPS. This can be done by following the instructions in the
lammps documentation . For
most cases executing these commands from the LAMMPS src folder should work:
$ cd STUBS
$ make
$ cd ..
$ make yes-manybody serial mode=lib
Once you have compiled the library copy liblammps_serial.a and
STUBS/libmpi_stubs.a to the client/potentials/LAMMPS directory in the Eon
source code. The Eon client can then be built like so:
$ make LAMMPS_POT=1
After setting the potential to lammps in config.ini you need to place a
LAMMPS input file in the potfiles directory in your simulation. This file should
be named in.lammps and it needs to specify what potential LAMMPS should use.
Here is an example in.lammps file that uses the morse potential:
pair_style morse 9.5 #morse potential with 9.5 Angstrom cutoff
pair_coeff * * 0.7102 1.6047 2.797 #specify parameters
pair_modify shift yes #shift the potential to be zero at the cutoff
If you compiled LAMMPS with the MEAM package you need to copy
lib/meam/libmeam.a from the LAMMPS directory to
potentials/LAMMPS in EON. After that, add the following line to
client/Makefile:
LDFLAGS += potentials/LAMMPS/libmeam.a
Compile LAMMPS with the USER-OMP package. Then add the following line
to client/Makefile:
LDFLAGS += -fopenmp
See below for setting the number of threads.
lammps_logging: This option enables/disables the LAMMPS logfile. If enabled
LAMMPS will log to the file log.lammps.
default:
false
lammps_threads: Controls how many threads to use if LAMMPS has been compiled with OpenMP support via the USER-OMP LAMMPS package.
default:
0
To build the LAMMPS serial library with Intel compilers, make these following
modifications (from the LAMMPS src directory):
STUBS/Makefile : set CC to icpc or icpx
MAKE/Makefile.serial : set CC and LINK to icpc or icpx
To build the EON client with Intel compilers, make these following modifications
to EON’s client/Makefile:
Set CC to icc
Set CXX to icpc
Add -std=c++11 to CXXFLAGS
In the Fortran compiler settings section, comment out the FC, FFLAGS, FAR, and LDFLAGS lines under #gfortran, and uncomment them under #ifort