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Subject: [OMPI users] Problem executing mpic++ for LAMMPS installation
From: Rafael Antonio Soler-Crespo (rafael.soler_at_[hidden])
Date: 2012-10-12 15:53:32


Hello everyone,
 
I'm a new student at my university, and I need to install LAMMPS software to perform some molecular dynamic simulations for my work. The cluster I am working on has no root access for me (obviously) and I am installing everything on my local account. I'm having some difficulty installing LAMMPS on my cluster home account. I downloaded and installed openmpi, and had to edit ~/.bashrc to add the line:
 
export PATH=/home/ras536/bin/openmpi/bin/:${PATH}
 
To get it to recognize that I had installed mpic++ and etc. Upon doing this, I run:
 
$ mpic++
 
And I will succesfully obtain the message:
 
g++: no input files
 
So, I think, everything is fine with my openmpi1.1 (LAMMPS requieres this) installation. However, when I try to make LAMMPS using:

$ make openmpi
 
I get errors like this:
 
mpic++ -O2 -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized -DLAMMPS_GZIP -DFFT_FFTW -c memory.cpp
mpic++ -O2 -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized -DLAMMPS_GZIP -DFFT_FFTW -c min_cg.cpp
mpic++ -O2 -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized -DLAMMPS_GZIP -DFFT_FFTW -c min.cpp
min.cpp: In member function âvoid LAMMPS_NS::Min::force_clear()â:
min.cpp:547: warning: unused variable âiâ

And furthermore, upon trying to use the executable:
 
./lmp_yotta
 
I get this:
 
./lmp_yotta: error while loading shared libraries: liborte.so.0: cannot open shared object file: No such file or directory
 
Any idea what might be going on? Am I missing linking stuff so that LAMMPS building can proceed fine?
 
Thanks for the help,