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Compile VASP on M1 Mac

This post started out as a gist. There’s some Q&A there that may be useful.

Courtesy of Alex Ganose @utf with additions from yours truly @janosh.

  1. Install Xcode command line tools

    xcode-select --install

  2. Install gcc, OpenMPI and OpenMP using homebrew

    brew install gcc openmpi scalapack fftw qd openblas

    Consider appending hdf5 if you want to compile VASP with HDF5 support.

  3. Compile VASP

    These instructions are for VASP 6.3.0; they should be transferable to other versions of VASP but the variable names may be different

    cd /path/to/vasp-6.x.y
cp arch/makefile.include.gnu_omp makefile.include

    Then edit makefile.include as follows:

    • Add the following to CPP_OPTIONS:

      -D_OPENMP -Dqd_emulate

    • Change all instances of gcc to gcc-11 and g++ to g++-11

    • Add the following lines after LLIBS = -lstdc++. This is necessary to emulate quad precision.

      QD         ?= /opt/homebrew/
LLIBS      += -L$(QD)/lib -lqdmod -lqd
INCS       += -I$(QD)/include/qd

    • Set SCALAPACK_ROOT ?= /opt/homebrew

    • Set OPENBLAS_ROOT ?= /opt/homebrew/Cellar/openblas/0.3.20 (Double check this is the path on your system)

    • Set FFTW_ROOT ?= /opt/homebrew

    • (optional but recommended by VASP) For HDF5 support, add

      CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT  ?= /opt/homebrew/
LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS       += -I$(HDF5_ROOT)/include

  4. Finally, run:

    make all

    If a previous compilation failed, remember to run make veryclean to start from a clean slate. Fixes gfortran errors like

    Fatal Error: string.mod not found

Resulting makefile.include with all modifications

See makefile.include below.

Benchmarking

Initial performance testing suggests optimal parameters for the M1 Pro chip with 8 performance, 2 efficiency cores and 16” MBP cooling are

export OMP_NUM_THREADS=1 # important
mpiexec -np 8 vasp_std
NCORE = 4 # in INCAR
n_proc n_threads n_core elapsed (sec)
0 1 1 2 93.3
1 1 1 4 92.8
2 1 2 2 82.8
3 1 2 4 82.7
4 2 1 2 42.8
5 2 1 4 42.9
6 2 2 2 52.9
7 2 2 4 52.7
8 4 1 2 32.9
9 4 1 4 32.9
10 4 2 2 52.9
11 4 2 4 53.0
12 8 1 2 32.8
13 8 1 4 22.8
14 8 2 2 62.8
15 8 2 4 62.9

Brings wall time for this Si2 relaxation down to 23 sec.

from time import perf_counter

from atomate2.vasp.jobs.core import RelaxMaker
from atomate2.vasp.powerups import update_user_incar_settings
from jobflow import run_locally
from pymatgen.core import Structure


start = perf_counter()

# FCC silicon structure
si_structure = Structure(
    lattice=[[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]],
    species=["Si", "Si"],
    coords=[[0, 0, 0], [0.25, 0.25, 0.25]],
)

# relax job to optimize structure
relax_job = RelaxMaker().make(si_structure)

relax_job = update_user_incar_settings(relax_job, {"NCORE": 4})

# run job
run_locally(relax_job, create_folders=True, ensure_success=True)

print(f"Si relaxation took {perf_counter() - start:.3f} sec")