[EXTERNAL] Re: error running example gcmc_co2

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1

No,
This is the set in makefile in dir Machine…
How can I modify to use only g++?
Al

2

This setting is ok?

CC = g++
CCFLAGS = -g -O3
SHFLAGS = -fPIC
DEPFLAGS = -M

LINK = g++
LINKFLAGS = -g -O3
LIB =
SIZE = size

ARCHIVE = ar
ARFLAGS = -rc
SHLIBFLAGS = -shared

Al

3

Just change “g++” to mpicxx in the Makefile and see if that works.

Also, are you compiling as root? That is usually a very bad idea.

4

So, to install in /opt I must be root…and only root.
Have you any ideas about the error ???

5

To install, yes. To compile you don’t have to. Typically you do

make …

first, to compile everything, and then to install you become root and then do

make install.

The error is because g++ does not seem to be able to find your mpi library. mpicxx is a wrapper around g++ specifically made to help with these things.

6

Hi,

this is my makefile

export OMPI_CXX = g++
CC = /opt/openmpi-1.4.5/bin/mpicxx
CCFLAGS = -g -O3
SHFLAGS = -fPIC
DEPFLAGS = -M

LINK = /opt/openmpi-1.4.5/bin/mpicxx
LINKFLAGS = -g -O
LIB =
SIZE = size

ARCHIVE = ar
ARFLAGS = -rc
SHLIBFLAGS = -shared

---------------------------------------------------------------------

LAMMPS-specific settings, all OPTIONAL

specify settings for LAMMPS features you will use

if you change any -D setting, do full re-compile after “make clean”

LAMMPS ifdef settings

see possible settings in Section 2.2 (step 4) of manual

LMP_INC = -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64

MPI library

see discussion in Section 2.2 (step 5) of manual

MPI wrapper compiler/linker can provide this info

can point to dummy MPI library in src/STUBS as in Makefile.serial

use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts

INC = path for mpi.h, MPI compiler settings

PATH = path for MPI library

LIB = name of MPI library

MPI_INC = -I/opt/openmpi-1.6.3/include -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
MPI_PATH = -L/opt/openmpi-1.6.3/lib
MPI_LIB = -lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,–export-dynamic -lnsl -lutil

FFT library

see discussion in Section 2.2 (step 6) of manual

can be left blank to use provided KISS FFT library

INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings

PATH = path for FFT library

LIB = name of FFT library

FFT_INC = -I/usr/local/fftw-3.3.6-pl2/include -DFFT_FFTW3
FFT_PATH = -L/usr/local/fftw-3.3.6-pl2/lib
FFT_LIB = -lfftw3f

I think that peraphs the problem is in MPI_LIB and in FFT_LIB

because the error change with extension of lib

with this setting the error is

/usr/bin/ld: cannot find -lfftw3f
collect2: ld returned 1 exit status
make[1]: *** […/lmp_mpi] Error 1
make[1]: Leaving directory `/opt/lammps-31Mar17/src/Obj_mpi’
make: *** [mpi] Error 2

Al

7

Unless I am missing something, you’ll want to link to fftw3 instead, so your flag should be “-lfftw3”.