Compile VASP on M1 Mac

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

Written by Alex Ganose @utf and Janosh Riebesell @janosh. Last updated on 2024-03-30.

Follow these steps to compile VASP on an M1 Mac:

1. Install Xcode command line tools:

   xcode-select --install

2. Install dependencies using Homebrew:

   brew install gcc openmpi scalapack fftw qd openblas

   Optionally, add hdf5 for HDF5 support in VASP.

3. Compile VASP:

   These instructions are for VASP 6.4.1 but should work with minor adjustments for other versions.

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

   Edit makefile.include in the VASP src directory:

   • Add to CPP_OPTIONS:

     -D_OPENMP -Dqd_emulate

   • Change all instances of gcc to gcc-13 and g++ to g++-13

   • Add after LLIBS = -lstdc++ 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

   • Append getshmem.o to OBJECTS_LIB in makefile.include (VASP wiki)

     - OBJECTS_LIB = linpack_double.o
     + OBJECTS_LIB = linpack_double.o getshmem.o

   • In src/parser/makefile, change (as noted by @zhuligs):

     - ar vq libparser.a $(CPPOBJ_PARS) $(COBJ_PARS) locproj.tab.h
     + ar vq libparser.a $(CPPOBJ_PARS) $(COBJ_PARS)

     Do not replace the tab at the beginning of the line with spaces!

   • In src/lib/getshmem.c, add the line #define SHM_NORESERVE 0 (VASP forum):

     /*output: shmem id
     */
     #define SHM_NORESERVE 0 // this line was added
     
     void getshmem_C(size_t _size, int *_id)

   • In makefile.include, update the parser section (VASP forum):

     # For the parser library
     CXX_PARS = g++-13
     - LLIBS = -lstdc++
     + LIBS += parser
     + LLIBS = -Lparser -lparser -lstdc++
     QD ?= /opt/homebrew
     LLIBS += -L$(QD)/lib -lqdmod -lqd
     INCS += -I$(QD)/include/qd

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

If successful, the VASP binaries will be in src/bin. Test with make test.

Last Tested on 2024-03-30

Confirmed working with VASP 6.4.1 on M1 Pro with Sonoma 14.2.1 and gcc@13.2.0.

Resulting makefile.include with all modifications

See makefile.include.

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

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")