From what I know for LAMMPS-7Dec2015, you should be able to e FFTW3. The current version at this point in writing is FFTW-3.3.4 (http://www.fftw.org/download.html)
Step 1: Compiling FFTW-3.3.4
# tar -zxvf fftw-3.3.4.tar.gz # cd fftw-3.3.4 # ./configure --prefix=/usr/local/fftw-3.3.4 CC=mpicc F77=mpif90 # make -j 16 # make install
Step 1a. Compile OpenMPI and GNU (Not covered here)
Step 2: Untar LAMMPS
# tar -zxvf lammps-stable.tar.gz
Step 3: Prepare libraries for lammps
3a. lib/reax
# make -f Makefile.gfortran
3b. lib/meam
# make -f Makefile.gfortran
3c. lib/poems
# make -f Makefile.g++
Step 4: Compile required the packages. Go to src directory
# cd src
4a. Check which packages are included
# make package-status Installed YES: package ASPHERE Installed YES: package BODY Installed YES: package CLASS2 Installed YES: package COLLOID Installed YES: package COMPRESS Installed YES: package CORESHELL Installed YES: package DIPOLE Installed YES: package FLD Installed NO: package GPU Installed YES: package GRANULAR Installed NO: package KIM Installed YES: package KOKKOS src/pair_lj_sdk_kokkos.cpp does not exist src/pair_lj_sdk_kokkos.h does not exist Installed YES: package KSPACE Installed YES: package MANYBODY Installed YES: package MC Installed YES: package MEAM Installed YES: package MISC Installed YES: package MOLECULE Installed YES: package MPIIO Installed YES: package OPT Installed YES: package PERI Installed YES: package POEMS Installed YES: package PYTHON Installed YES: package QEQ Installed YES: package REAX Installed YES: package REPLICA Installed YES: package RIGID Installed YES: package SHOCK Installed YES: package SNAP Installed YES: package SRD Installed NO: package VORONOI Installed YES: package XTC .........
4b. Choose all the standard
# make yes-standard
4c. Exclude packages that are not required
# make no-voronoi # make no-kim # make no-gpu
Step 5: Edit src/MAKE/Makefile.mpi
Around Line 43, 44
Leave MPI_PATH and MPI_LIB empty.
MPI_PATH = MPI_LIB =
Around Line 53,54,55
FFT_INC = -I/usr/local/fftw-3.3.3-single/include -DFFT_FFTW FFT_PATH = -L/usr/local/fftw-3.3.3-single/lib FFT_LIB = -lfftw
Step 6: Compile LAMMPS
Check make options. Go to src
# make # make ompi_g++
Step 7: Create a /usr/local/lammps-7Dec15 and copy libraries. Go to lammps root directory
# cp -Rv bench /usr/local/lammps-7Dec15 # cp -Rv doc /usr/local/lammps-7Dec15 # cp -Rv examples /usr/local/lammps-7Dec15 # cp -Rv potentials /usr/local/lammps-7Dec15 # cp README /usr/local/lammps-7Dec15 # cp -Rv tools /usr/local/lammps-7Dec15 # cp -Rv lib /usr/local/lammps-7Dec15/lib # cp lmp_ompi_g++ /usr/local/lammps-7Dec15/bin
7a. Create a softlinks
# lns -s /usr/local/lammps-7Dec15/bin/lmp_ompi_g++ lammps
References:
The Linux Cluster 
Pingback: Compiling LIGGGHTS with OpenMPI – Linux Cluster
[ranjit@masternode src]$ make ompi_g++
/bin/sh: python-config: command not found
make[1]: Entering directory `/home/ranjit/lammps-7Dec15/src/Obj_ompi_g++’
mpicxx -g -O3 -DLAMMPS_GZIP -I../../lib/reax -DLMP_PYTHON -I../../lib/poems -DLM P_MPIIO -I../../lib/meam -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -M ../ atom_vec_hybrid.cpp > atom_vec_hybrid.d
/bin/sh: python-config: command not found
mpicxx -g -O3 -DLAMMPS_GZIP -I../../lib/reax -DLMP_PYTHON -I../../lib/poems -DLM P_MPIIO -I../../lib/meam -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -M ../ lammps.cpp > lammps.d
/bin/sh: python-config: command not found
mpicxx -g -O3 -DLAMMPS_GZIP -I../../lib/reax -DLMP_PYTHON -I../../lib/poems -DLM P_MPIIO -I../../lib/meam -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -M ../ update.cpp > update.d
/bin/sh: python-config: command not found
mpicxx -g -O3 -DLAMMPS_GZIP -I../../lib/reax -DLMP_PYTHON -I../../lib/poems -DLM P_MPIIO -I../../lib/meam -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -M ../ modify.cpp > modify.d
/bin/sh: python-config: command not found
mpicxx -g -O3 -DLAMMPS_GZIP -I../../lib/reax -DLMP_PYTHON -I../../lib/poems -DLM P_MPIIO -I../../lib/meam -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -M ../ force.cpp > force.d
/bin/sh: python-config: command not found
mpicxx -g -O3 -DLAMMPS_GZIP -I../../lib/reax -DLMP_PYTHON -I../../lib/poems -DLM P_MPIIO -I../../lib/meam -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 -M ../ atom.cpp > atom.d
make[1]: Leaving directory `/home/ranjit/lammps-7Dec15/src/Obj_ompi_g++’
make[1]: Entering directory `/home/ranjit/lammps-7Dec15/src/Obj_ompi_g++’
make[1]: *** No rule to make target `../kokkos.h’, needed by `pair_lj_long_dipol e_long.o’. Stop.
make[1]: Leaving directory `/home/ranjit/lammps-7Dec15/src/Obj_ompi_g++’
make: *** [ompi_g++] Error 2
can you please help me why i am getting these error.i configured open mpi and fftw
and followed the above same procedure for lammps installation
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you change the .mpi file and then run lmp_ompi_g++. This has to be a type right? my build goes through but I can find the executable anywhere. Any idea on that? Thanks
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