Installing Debian LAMMPS

http://perso.ens-lyon.fr/emmanuel.quemener/dokuwiki/doku.php?id=lammps4debian

Installing Debian LAMMPS

System Preparation
1.Retrieve the latest version on the website of Sandia:
wget -m -nd http://lammps.sandia.gov/tars/lammps.tar.gz

2.Opening the archive:
tar xvf lammps.tar.gz

3.Go through the archive:
cd-lammps * /

4.Setting a variable root Lammps:
export LAMMPSROOT=$(pwd)

5.Setting the local MPI:
cd $LAMMPSROOT/src/STUBS
make clean
make
6.Edit the file $LAMMPSROOT/src/change_box.cpp by adding #include

7.Compiling an indispensable yes-aspheric:
cd $LAMMPSROOT/src
make yes-asphere

Compilation basic
cd $LAMMPSROOT/src
make serial

If compilation is successful, the command ldd lmp_serial you must provide information like:
linux-gate.so.1 => (0xb7f92000)
libstdc++.so.6 => /usr/lib/libstdc++.so.6 (0xb7e8d000)
libm.so.6 => /lib/i686/cmov/libm.so.6 (0xb7e67000)
libgcc_s.so.1 => /lib/libgcc_s.so.1 (0xb7e59000)
libc.so.6 => /lib/i686/cmov/libc.so.6 (0xb7cfe000)
/lib/ld-linux.so.2 (0xb7f93000)

The executable is LAMMPS lmp_serial

Compiling with FFTW

Preliminary Installation
sudo apt-get install fftw2 fftw-dev

Importing the Makefile Makefile.fftw in the $ LAMMPSROOT / src MAKE:
cd $LAMMPSROOT/src/MAKE
wget http://perso.ens-lyon.fr/emmanuel.quemener/software/LAMMPS/Makefile.fftw

Compilation
cd $LAMMPSROOT/src
make fftw

If compilation is successful, the command ldd lmp_fftw you must provide information like:
linux-gate.so.1 => (0xb7f22000)
libfftw.so.2 => /usr/lib/libfftw.so.2 (0xb7edf000)
libstdc++.so.6 => /usr/lib/libstdc++.so.6 (0xb7df1000)
libm.so.6 => /lib/i686/cmov/libm.so.6
libgcc_s.so.1 => /lib/libgcc_s.so.1 (0xb7dbd000)
libc.so.6 => /lib/i686/cmov/libc.so.6 (0xb7c62000)
/lib/ld-linux.so.2 (0xb7f23000)

The executable is LAMMPS lmp_fftw

Compiling with FFTW and OpenMPI
Preliminary Installation
sudo apt-get install libopenmpi-dev openmpi-bin libopenmpi1 openmpi-common
sudo apt-get install fftw2 fftw-dev

Compilation basic
cd $LAMMPSROOT/src
make serial

If compilation is successful, the command ldd lmp_serial you must provide information like:
linux-gate.so.1 => (0xb7f92000)
libstdc++.so.6 => /usr/lib/libstdc++.so.6 (0xb7e8d000)
libm.so.6 => /lib/i686/cmov/libm.so.6 (0xb7e67000)
libgcc_s.so.1 => /lib/libgcc_s.so.1 (0xb7e59000)
libc.so.6 => /lib/i686/cmov/libc.so.6 (0xb7cfe000)
/lib/ld-linux.so.2 (0xb7f93000)

The executable is LAMMPS lmp_serial

Compiling with FFTW

Preliminary Installation
sudo apt-get install fftw2 fftw-dev

Importing the Makefile Makefile.fftw in the $ LAMMPSROOT / src MAKE:
cd $LAMMPSROOT/src/MAKE
wget http://perso.ens-lyon.fr/emmanuel.quemener/software/LAMMPS/Makefile.fftw

Compilation Compilation
cd $LAMMPSROOT/src
make fftw

If compilation is successful, the command ldd lmp_fftw you must provide information like:
linux-gate.so.1 => (0xb7f22000)
libfftw.so.2 => /usr/lib/libfftw.so.2 (0xb7edf000)
libstdc++.so.6 => /usr/lib/libstdc++.so.6 (0xb7df1000)
libm.so.6 => /lib/i686/cmov/libm.so.6 (0xb7dca000)
libgcc_s.so.1 => /lib/libgcc_s.so.1 (0xb7dbd000)
libc.so.6 => /lib/i686/cmov/libc.so.6 (0xb7c62000)
/lib/ld-linux.so.2 (0xb7f23000)

The executable is LAMMPS lmp_fftw

Compiling with FFTW and OpenMPI

Preliminary Installation
sudo apt-get install libopenmpi-dev openmpi-bin libopenmpi1 openmpi-common
sudo apt-get install fftw2 fftw-dev

Importing the Makefile Makefile.openmpi in the $ LAMMPSROOT / src / MAKE:
cd $LAMMPSROOT/src/MAKE
wget http://perso.ens-lyon.fr/emmanuel.quemener/software/LAMMPS/Makefile.openmpi

Compilation
cd $LAMMPSROOT/src
make openmpi

If compilation is successful, the command ldd lmp_openmpi you must provide information like:
linux-gate.so.1 => (0xb7f77000)
libfftw.so.2 => /usr/lib/libfftw.so.2 (0xb7f34000)
libstdc++.so.6 => /usr/lib/libstdc++.so.6 (0xb7e46000)
libmpi_cxx.so.0 => /usr/lib/libmpi_cxx.so.0 (0xb7e27000)
libmpi.so.0 => /usr/lib/libmpi.so.0 (0xb7da3000)
libopen-rte.so.0 => /usr/lib/libopen-rte.so.0 (0xb7d4f000)
libopen-pal.so.0 => /usr/lib/libopen-pal.so.0 (0xb7cf8000)
libdl.so.2 => /lib/i686/cmov/libdl.so.2 (0xb7cf4000)
libnsl.so.1 => /lib/i686/cmov/libnsl.so.1 (0xb7cdb000)
libutil.so.1 => /lib/i686/cmov/libutil.so.1 (0xb7cd6000)
libm.so.6 => /lib/i686/cmov/libm.so.6 (0xb7cb0000)
libgcc_s.so.1 => /lib/libgcc_s.so.1 (0xb7ca3000)
libpthread.so.0 => /lib/i686/cmov/libpthread.so.0 (0xb7c8a000)
libc.so.6 => /lib/i686/cmov/libc.so.6 (0xb7b2f000)
/lib/ld-linux.so.2 (0xb7f78000)

Compiling with MPICH and FFTW
Preliminary Installation
sudo apt-get install libmpich1.0-dev libmpich1.0gf mpich-bin
sudo apt-get install fftw2 fftw-dev

Importing the Makefile Makefile.mpich in the $ LAMMPSROOT / src / MAKE:
cd $LAMMPSROOT/src/MAKE cd $ LAMMPSROOT / src / MAKE
wget http://perso.ens-lyon.fr/emmanuel.quemener/software/LAMMPS/Makefile.mpich

Compilation Compilation
cd $LAMMPSROOT/src c
make mpich

Importing the Makefile Makefile.openmpi in the $ LAMMPSROOT / src / MAKE:
cd $LAMMPSROOT/src/MAKE
wget http://perso.ens-lyon.fr/emmanuel.quemener/software/LAMMPS/Makefile.openmpi

Compilation
cd $LAMMPSROOT/src
make openmpi

If compilation is successful, the command ldd lmp_openmpi you must provide information like:
linux-gate.so.1 => (0xb7f77000)
libfftw.so.2 => /usr/lib/libfftw.so.2 (0xb7f34000)
libstdc++.so.6 => /usr/lib/libstdc++.so.6 (0xb7e46000)
libmpi_cxx.so.0 => /usr/lib/libmpi_cxx.so.0 (0xb7e27000)
libmpi.so.0 => /usr/lib/libmpi.so.0 (0xb7da3000)
libopen-rte.so.0 => /usr/lib/libopen-rte.so.0 (0xb7d4f000)
libopen-pal.so.0 => /usr/lib/libopen-pal.so.0 (0xb7cf8000)
libdl.so.2 => /lib/i686/cmov/libdl.so.2 (0xb7cf4000)
libnsl.so.1 => /lib/i686/cmov/libnsl.so.1 (0xb7cdb000)
libutil.so.1 => /lib/i686/cmov/libutil.so.1 (0xb7cd6000)
libm.so.6 => /lib/i686/cmov/libm.so.6 (0xb7cb0000)
libgcc_s.so.1 => /lib/libgcc_s.so.1 (0xb7ca3000)
libpthread.so.0 => /lib/i686/cmov/libpthread.so.0 (0xb7c8a000)
libc.so.6 => /lib/i686/cmov/libc.so.6 (0xb7b2f000)
/lib/ld-linux.so.2 (0xb7f78000)

Compiling with MPICH and FFTW
Preliminary Installation
sudo apt-get install libmpich1.0-dev libmpich1.0gf mpich-bin
sudo apt-get install fftw2 fftw-dev

Importing the Makefile Makefile.mpich in the $ LAMMPSROOT / src / MAKE:
cd $LAMMPSROOT/src/MAKE
wget http://perso.ens-lyon.fr/emmanuel.quemener/software/LAMMPS/Makefile.mpich

Compilation
cd $LAMMPSROOT/src
make mpich