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Re: [lammps-users] g++ error (although not the stated compiler in makefile)
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Re: [lammps-users] g++ error (although not the stated compiler in makefile)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 10 Oct 2017 08:59:29 -0400

You are using a non-mpich mpicxx or else g++ would not complain about the -cxx=icc flag. 

Axel



--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

On Oct 10, 2017 06:03, "Michael Gauci" <mgmike20@...24...> wrote:
Prof Kohlmeyer,

I think that I've fixed the issue with the shared library by including the following environment variable in ~/.bashrc:
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:'/opt/intel/compilers_and_libraries_2018.0.128/linux/tbb/lib/intel64_lin/gcc4.1'

In the gcc4.1 folder, there are both libtbbmalloc.so.2 as well as libtbbmalloc_proxy.so.2

However, I'm still having trouble with compiling LAMMPS. I used exactly the same paths for the first compiling process and it worked so I simply cannot understand what may be the issue.  All I could think of is a possible conflict between this mpich (which I'm pointing to) that was compiled with an Intel compiler and the other mpich compiled with gfortran.

Regards,

Michael

On Tue, Oct 10, 2017 at 12:46 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Mon, Oct 9, 2017 at 6:34 PM, Michael Gauci <mgmike20@...24...> wrote:
Dear all,

Attached please find my modified version of Makefile.intel_cpu_mpich.  

I managed to compile it once (although with a slight modification having LIB = -ltbbmalloc -ltbbmalloc_proxy) but when I ran a script, I had the following error:
libtbbmalloc.so.2: cannot open shared object file: No such file or directory


​which means, that you didn't set up LD_LIBRARY_PATH correctly. did you forget to initialize the intel compiler environment?​
 
Then, I removed the executable file lmp_intelmpich from src, modified the makefile such that I removed any mention of the library and included - DLMP_INTEL_NO_TBB in CCFLAGS.  However, I got the following error:

make[1]: Entering directory '/home/admin/Documents/lammps-11Aug17/src/Obj_intelmpich'
make[1]: Leaving directory '/home/admin/Documents/lammps-11Aug17/src/Obj_intelmpich'
make[1]: Entering directory '/home/admin/Documents/lammps-11Aug17/src/Obj_intelmpich'
mpicxx -cxx=icc -g -qopenmp -DLAMMPS_MEMALIGN=64 -DLMP_INTEL_NO_TBB -no-offload -fno-alias -ansi-alias -restrict -xHOST -O2 -fp-model fast=2 -no-prec-div -qoverride-limits  -DLAMMPS_GZIP -I../../lib/reax -I../../lib/meam -DLMP_USER_OMP -DLMP_USER_INTEL  -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -I/home/admin/Documents/mpich/include  -I/home/admin/Documents/fftw3/include     -c ../pppm_stagger.cpp
g++: error: fast=2: No such file or directory
g++: error: unrecognized command line option ‘-cxx=icc’
g++: error: unrecognized command line option ‘-qopenmp’
g++: error: unrecognized command line option ‘-no-offload’
g++: error: unrecognized command line option ‘-fno-alias’
g++: error: unrecognized command line option ‘-ansi-alias’
g++: error: unrecognized command line option ‘-restrict’
g++: error: unrecognized command line option ‘-fp-model’
g++: error: unrecognized command line option ‘-no-prec-div’
g++: error: unrecognized command line option ‘-qoverride-limits’
Makefile:105: recipe for target 'pppm_stagger.o' failed
make[1]: *** [pppm_stagger.o] Error 1
make[1]: Leaving directory '/home/admin/Documents/lammps-11Aug17/src/Obj_intelmpich'
Makefile:158: recipe for target 'intelmpich' failed
make: *** [intelmpich] Error 2

I still cannot understand what I'm doing wrong since I'm absolutely sure that I'm pointing towards the correct path for mpich. 

​but it doesn't look like you are using the "mpicxx" from mpich. check your path.
it should not be needed to set the include path or library path and libraries for MPI when you use the correct mpicxx wrapper.

axel.​


 

Any help would be much appreciated.


Michael

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.