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Install a parallel version of lammps on ubuntu based systems.
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#!/bin/bash | |
### Lammps parallel install | |
# Assign user name | |
read -p "Enter your user name: " UserName | |
# Install required packages | |
apt-get update | |
apt-get -y upgrade | |
apt-get -y install build-essential openmpi-bin openmpi-doc libopenmpi-dev fftw2 fftw-dev | |
# Check/remove lammps.tar.gz | |
if [ -f ~/Downloads/lammps.tar.gz ] | |
then | |
rm ~/Downloads/lammps.tar.gz | |
fi | |
# Downloads lammps.tar.gz | |
sudo -u $UserName wget -P ~/Downloads http://lammps.sandia.gov/tars/lammps.tar.gz | |
cd ~/Downloads | |
sudo -u $UserName tar xzf ~/Downloads/lammps.tar.gz | |
cd lammps-* | |
cd src | |
cd MAKE | |
sudo -u $UserName cp Makefile.mpi Makefile.mint | |
sudo -u $UserName sed -i -e 's/# openmpi/ # mint = Linux Mint, mpic++, OpenMPI-1.1, FFTW2/g' Makefile.mint | |
sudo -u $UserName sed -i -e 's/-DFFT_FFTW3/-DFFT_FFTW2/g' Makefile.mint | |
cd .. | |
sudo -u $UserName make yes-kspace | |
sudo -u $UserName make yes-user-phonon | |
sudo -u $UserName make mode=lib mint | |
sudo -u $UserName make mode=shlib mint | |
sudo -u $UserName make mint | |
# Make python library | |
make install-python | |
cd ~ |
It appears lammps is trying to link to fftw3 and not fftw2, the line:
sudo -u $UserName sed -i -e 's/-DFFT_FFTW3/-DFFT_FFTW2/g' Makefile.mint
should text replace any instances of the compilation flag for fftw3 with fftw2. I would check the makefile and see if it is trying to link to fftw3 at
FFT_INC =
The ubuntu repo does have fftw3 but I haven't been able to successfully link lammps to it.
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Dear Sir,
I try installing LAMMPS by your instructions. Everything was Ok until 'make mint' command. During executing this command many messages is appeared such as
"fft3d.o: In function
fft_3d': /home/viktor/Downloads/lammps-20Aug16/src/Obj_mint/../fft3d.cpp:145: undefined reference to
fftw'"fft3d.o: In function
fft_3d_create_plan': /home/viktor/Downloads/lammps-20Aug16/src/Obj_mint/../fft3d.cpp:811: undefined reference to
fftw_create_plan'fft3d.o: In function
fft_3d_destroy_plan': /home/viktor/Downloads/lammps-20Aug16/src/Obj_mint/../fft3d.cpp:977: undefined reference to
fftw_destroy_plan'fft3d.o: In function `fft_1d_only':
/home/viktor/Downloads/lammps-20Aug16/src/Obj_mint/../fft3d.cpp:1208: undefined reference to `fftw'
and then there are messages
collect2: error: ld returned 1 exit status
Makefile:89: recipe for target '../lmp_mint' failed
make[1]: *** [../lmp_mint] Error 1
make[1]: Leaving directory '/home/viktor/Downloads/lammps-20Aug16/src/Obj_mint'
Makefile:132: recipe for target 'mint' failed
make: *** [mint] Error 2
What is wrong? Why I can't build LAMMPS?
My computer is ASUS N56J with Intel Core i7-4700HQ CPU @ 2.40 GHz x 4,
operating system Linux Mint 18 Cinnamon 64-bit.