Hello,
I have created my own C code to model a metal lattice, but I am relying on
LAMMPS to compute forces and potentials for each atom using the EAM
potential (pair_style eam).
I am trying to compile the LJ example COUPLE/simple.c, however I am
running into the following issues.
For compilation, the gcc command listed in the example did not work, but
mpicc did work. Would this syntax still be OK?
*mpicc -L/Desktop/lammps/src -c simple.c -llammps -lfftw -lmpich -lmpl
-lpthread -lstdc++ -o simpleC*
yes, and no. you should not need to like to -lmpich and -lmpi, as those
are automatically added by mpicc.
you are missing the -I flag to the LAMMPS src folder so mpicc can find the
library.h include file.
*mpirun -np 1 simpleC 1 in.lj*
In the header, I commented out the following line. What libraries would I
need for this LJ example, and what would I later need when implementing the
EAM potential?
*//#include "library.h"*
**
you should not do that. this header file contains all the prototypes and
data structures for the library interface.
I am getting the following warnings after compilation using the mpicc line:
*simple.c: In function ‘main’:simple.c:75:20: warning: implicit
declaration of function ‘lammps_open’ [-Wimplicit-function-declaration]
if (lammps == 1) lammps_open(0,NULL,comm_lammps,&lmp);*
* ^~~~~~~~~~~*
that is a direct consequence of your commenting out the library.h
include. it can create serious problems.
I am also getting the following error when I try to run the program using
the mpirun line for both 1 and 2 processors:
*--------------------------------------------------------------------------mpirun
was unable to find the specified executable file, and thereforedid not
launch the job. This error was first reported for processrank 0; it may
have occurred for other processes as well.NOTE: A common cause for this
error is misspelling a mpirun command line parameter option (remember
that mpirun interprets the first unrecognized command line token as
the executable).Node: anne-HP-NotebookExecutable:
simpleC--------------------------------------------------------------------------*
that is because you are ignoring the fact, that the local directory is not
in the $PATH search path for executables (for security reasons).
in summary, none of these are LAMMPS issues, but an indication of lack of
experience with compiling/programming and linux/unix environments.
you'll be better off and get help faster, if you consult somebody local
that is familiar with these.
axel.