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I am trying to install LAMMPS in gpu. After following the steps given in http://lammps.sandia.gov/doc/accelerate_gpu.html, I have finished step (a) and got the files - libgpu.a and Makefile.lammps.

When I try to proceed with the second step(make serial after make yes-gpu), I get an error saying - /usr/bin/ld: cannot find -lmpi_stubs.

Zulu
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Phalguni Rajkumar
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1 Answers1

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The error message suggests that the linker is unable to find the MPI library necessary to build. Typically, make serial builds lammps without MPI support. From make help (called in the lammps/src directory):

# serial = RedHat Linux box, g++4, no MPI, no FFTs

However, the Lammps GPU package requires MPI. Thus,

  1. Make sure you have the necessary MPI libraries installed.
  2. Build lammps with one of the following commands (see make help for more options):
    1. make g++ (Compiler: g++4, MPI implementation: MPICH2)
    2. make g++3 (Compiler: g++3, MPI implementation: MPICH2)
    3. make linux (Compiler: icc, MPI implementation: MPICH2)
    4. make openmpi (Compiler: mpic++, MPI implementation: OpenMPI-1.1)
Julian Helfferich
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