[lammps-users] question of compilation LAMMPS w/h MEAM library

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1

Dear All,

Hi, I have a question of LAMMPS compilation w/h MEAM library.
Here is my steps of compilation of LAMMPS.

  1. I complied LAMMPS using Makefile.serial. It worked well. lmp_serial was appeared.
  2. Built MEAM library at lib/meam directroy. It also done well.
  3. Complied LAMMPS using Makefile.mymachine_meam. It also compiled well. lmp_mymachine_meam was appeared.

Here is my Makefile.mymachine_meam

nano_meam = Intel, mpiCC, MPI, FFTW, MEAM library

SHELL = /bin/sh

System-specific settings

CC = mpiCC
CCFLAGS = -O2 -l…/…/…/lib/meam -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = mpiCC
LINKFLAGS = -O -L…/…/lib/meam
-L…/…/…/fftw-3.2alpha3/libs
USRLIB = -lfftw -lgfortran -lmeam -lmpich
SYSLIB = -lpthread -lstdc++ -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size

Link target

(EXE): (OBJ)
(LINK) (LINKFLAGS) (OBJ) (USRLIB) (SYSLIB) -o (EXE)
(SIZE) (EXE)

Library target

lib: (OBJ) (ARCHIVE) (ARFLAGS) (EXE) $(OBJ)

Compilation rules

.o:.cpp
(CC) (CCFLAGS) -c $<

.d:.cpp
(CC) (CCFLAGS) (DEPFLAGS) < > $@

Individual dependencies

DEPENDS = (OBJ:.o=.d) include (DEPENDS)

  1. Then I complied meam package using make yes-meam. It done well.
  2. But when I tried to complie meam again, It failed.

So, my questions are following:

  1. After compilation of meam package, do I have to compile LAMMP w/h MEAM again?
  2. If I have to do, how do I correct my Make file?

Please give me a help.
Thank you.

Regards,
HeeSung Choi

2

Dear All,

Hi, I have a question of LAMMPS compilation w/h MEAM library.

[...]

4. Then I complied meam package using make yes-meam. It done well.
5. But when I tried to complie meam again, It failed.

what is the error message? compile errors usually print multiple
lines of subsequent errors following the very first error, so please
check closely.

So, my questions are following:

1. After compilation of meam package, do I have to compile LAMMP w/h MEAM
again?

unless you enable MEAM with "make yes-meam", you don't have a
MEAM capable package. the name of the make file and executable
are irrelevant. so yes, you have to compile again.

2. If I have to do, how do I correct my Make file?

nobody can tell you without seeing what is the error message?

cheers,
   axel.

3

The correct order of steps is
1) build MEAM lib in lib/meam
2) in src, type make yes-meam
3) build LAMMPS with a MEAM-enabled makefile, e.g. make g++_meam

that's it - now you should be able to run examples/meam/in.meam and
get it to work

Steve