Building LAMMPS with Intel compiler and Intel MPI


I am trying to build LAMMPS with the MESSAGE package on our cluster. I am using Intel icpc compiler with Intel MPI (impi) (intel v. 2017-01, impi v.2017-01).

I built the CSlib library by typing

make CC=mpiicpc lib-message args="-m"

in lammps/src, and then

make shlib CC=mpiicpc zmq=no

in lammps/lib/message/cslib/src

I then typed make yes- for the required packages, including make yes-message.

However, when I try to build LAMMPS with make –j10 intel_cpu_intelmpi, the build fails, with the error:

…/memory.cpp(21): catastrophic error: cannot open source file “tbb/scalable_allocator.h”

#include “tbb/scalable_allocator.h”

I also noticed several warnings during the compilation, namely, “icpc: command line warning #10006: ignoring unknown option ‘-qopt-zmm-usage=high’”

Could someone please help me resolve this issue? Are there additional compiler flags I need to be editing?

Thank you!



which LAMMPS version is this with?

Sorry, I missed giving that information! LAMMPS v. 3Mar2020

please try compiling with CMake.

That worked ! Thank you, Axel !