Step 1: Remember to initialise Intel Environment. In your .bashrc
source /usr/local/intel/impi/5.0.3.049/bin64/mpivars.sh intel64 source /usr/local/intel/composerxe/bin/compilervars.sh intel64 source /usr/local/intel/mkl/bin/mklvars.sh intel64
Step 2: Untar LAMMPS
# tar -zxvf lammps-stable.tar.gz
Step 3: Prepare selected libraries for lammps
3a. lib/reax
# make -f Makefile.gfortran
3b. lib/meam
# make -f Makefile.ifort
3c. lib/poems
# make -f Makefile.icc
3d. lib/colvars
# 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 # make no-kokkos
Step 5: Install User-Contributed Intel Optimised Package (user-intel) and User-Contributed OpenMP Packages (user-omp)
# make yes-user-intel # make yes-user-omp
Step 6: Compile LAMMPS
Check make options. Go to src
# make intel_cpu_intelmpi -j 16
Step 6a:
If in the midst of compilation you land yourself in this error ld: unable to to locate -lompstub. This is due to Intel 2015 using depreciating ompstub to ompistub5. Just go to the Intel Directory
# cd /usr/local/intel_2015/composerxe/lib/intel64 # ln -s libiompstubs5.so libompstub.so
Step 7: Create a /usr/local/lammps-7Dec15 and copy libraries. Go to lammps root directory
# cp -Rv bench /usr/local/lammps-14May16 # cp -Rv doc /usr/local/lammps-14May16 # cp -Rv examples /usr/local/lammps-14May16 # cp -Rv potentials /usr/local/lammps-14May16 # cp README /usr/local/lammps-14May16 # cp -Rv tools /usr/local/lammps-14May16 # cp -Rv lib /usr/local/lammps-14May16 # cp src/lmp_intel_cpu_intelmpi /usr/local/lammps-14May16/bin
7a. Create a softlinks
# ln -s /usr/local/lammps-7Dec15/bin/lmp_intel_cpu_intelmpi lammps
References:
