VASP M1 Mac Compilation Guide

compile-vasp-m1.md

Compiling VASP on M1 Mac

Written by Alex Ganose @utf and Janosh Riebesell @janosh. Published 2022-03-28. Last updated 2024-03-30.

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 [email protected].

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

	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")

makefile.include

# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
              -DMPI -DMPI_BLOCK=8000 -Duse_collective \
              -DscaLAPACK \
              -DCACHE_SIZE=4000 \
              -Davoidalloc \
              -Dvasp6 \
              -Duse_bse_te \
              -Dtbdyn \
              -Dfock_dblbuf \
              -D_OPENMP \
              -Dqd_emulate

CPP         = gcc-13 -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC          = mpif90 -fopenmp
FCL         = mpif90 -fopenmp

FREE        = -ffree-form -ffree-line-length-none

FFLAGS      = -w -ffpe-summary=invalid,zero,overflow -L /opt/homebrew/Cellar/gcc/13.2.0/lib/gcc/13

OFLAG       = -O2
OFLAG_IN    = $(OFLAG)
DEBUG       = -O0

OBJECTS     = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB     = $(CPP)
FC_LIB      = $(FC)
CC_LIB      = gcc-13
CFLAGS_LIB  = -O
FFLAGS_LIB  = -O1
FREE_LIB    = $(FREE)

OBJECTS_LIB = linpack_double.o getshmem.o

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

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
FFLAGS     += -march=native

# For gcc-10 and higher (comment out for older versions)
FFLAGS     += -fallow-argument-mismatch

# BLAS and LAPACK (mandatory)
OPENBLAS_ROOT ?= /opt/homebrew/Cellar/openblas/0.3.26
BLASPACK    = -L$(OPENBLAS_ROOT)/lib -lopenblas

# scaLAPACK (mandatory)
SCALAPACK_ROOT ?= /opt/homebrew
SCALAPACK   = -L$(SCALAPACK_ROOT)/lib -lscalapack

LLIBS      += $(SCALAPACK) $(BLASPACK)

# FFTW (mandatory)
FFTW_ROOT  ?= /opt/homebrew
LLIBS      += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS       += -I$(FFTW_ROOT)/include

# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT  ?= /path/to/your/hdf5/installation
#LLIBS      += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS       += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS    += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

# For the fftlib library (experimental)
#CPP_OPTIONS+= -Dsysv
#FCL        += fftlib.o
#CXX_FFTLIB  = g++-13 -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
#LIBS       += fftlib
#LLIBS      += -ldl

vasp-perf-grid-search.py

"""This script grid-searches OMP_NUM_THREADS, NCORE and number of MPI processes for
minimal VASP runtime on a simple Si2 relaxation.

It writes the results to CSV and copies
markdown table to clipboard. Requires Python 3.10. To keep a log, invoke with

python vasp-perf-grid-search.py 2>&1 | tee Si-relax.log

To install OpenMPI's mpiexec on macOS, use Homebrew:
brew install open-mpi
"""

import os
import warnings
from itertools import product
from time import perf_counter, sleep

import pandas as pd
from atomate2.vasp.jobs.core import RelaxMaker
from atomate2.vasp.powerups import update_user_incar_settings
from jobflow import run_locally
from pandas.io.clipboard import clipboard_set
from pymatgen.core import Structure

warnings.filterwarnings("ignore")  # hide pymatgen warnings clogging up the logs

VASP_BIN = "/Users/janosh/dev/vasp/compiled/vasp_std_6.3.0_m1"
results: list[tuple[int, int, int, float]] = []

# construct an 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]],
)

# grid-search OMP_NUM_THREADS, NCORE and number of MPI processes
try:
    prod = list(product([1, 2, 4, 8], [1, 2], [2, 4]))
    for idx, (n_proc, n_threads, n_core) in enumerate(prod, 1):
        os.environ["OMP_NUM_THREADS"] = str(n_threads)

        print(f"Run {idx} / {len(prod)}")

        # make a relax job to optimize the structure
        relax_job = RelaxMaker(
            run_vasp_kwargs={"vasp_cmd": f"mpiexec -np {n_proc} {VASP_BIN}"},
        ).make(si_structure)

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

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

        elapsed = perf_counter() - start
        print(
            f"run with {n_proc=}, {n_threads=}, {n_core=} took {elapsed:.1f} sec",
        )
        results += [(n_proc, n_threads, n_core, elapsed)]

        print("Waiting 10 secs to cooldown...\n\n", flush=True)
        sleep(10)  # so every run is a bit more like the first


except KeyboardInterrupt:  # exit gracefully on ctrl+c and write partial results
    print("Job was interrupted")


df_perf = pd.DataFrame(results, columns=["n_proc", "n_threads", "n_core", "elapsed"])
df_perf.round(2).to_csv("vasp-perf-results.csv")
clipboard_set(df_perf.to_markdown())

Hi @weiwan7,

I just recompiled VASP6.4.2 on an M2 MacbookPro, macOS 14.5, Xcode 15.4 and gcc-13 (the latter via homebrew). So it's close to your situation. I did not encouter the missing -ld_classic error. Where are you getting your fortran from, homebrew, Macports, or something else still? And what lines do you have in your .tcshrc/.bash_profile/etc files for your LIBRARY_PATH variable?

Hi @tpcklaver ,

Thank you for your kind help and reminder. I uninstalled Anaconda (possible conflict) and it works fine now. But still got the error "ld: warning: -commons use_dylibs is no longer supported, using error treatment instead". Is this error serious? Or can I just ignore it?

Hi @weiwan7,

I wouldn't worry too much about the warning. It seems that with every update of macOS, Xcode, Homebrew/Macports, or some of the major packages within Homebrew/MacPorts, such small issues can arise. And then after another update, they get ironed out again.
Just test your VASP binary on Apple Silicon against some runs carried out on orther platforms. That is a good basis for deciding if your VASP bianry is working propoerly or not.

Hi everyone,
I use MacBook M1 with Sonoma 14.5. I install VASP 6.1.0.
As following the guideline above, I have got these messages.

lex.yy.c:1291:32: warning: ISO C++17 does not allow 'register' storage class specifier [-Wregister]
1291 | register char *source =
| ^~~~~~
g++-14 -D YY_parse_DEBUG=1 -c locproj.tab.c -o locproj.tab.o
g++-14 -D YY_parse_DEBUG=1 -c yywrap.c -o yywrap.o
rm -f libparser.a
ar vq libparser.a sites.o functions.o radial.o basis.o lex.yy.o locproj.tab.o yywrap.o
ar: creating archive libparser.a
q - sites.o
q - functions.o
q - radial.o
q - basis.o
q - lex.yy.o
q - locproj.tab.o
q - yywrap.o
rsync -ru ../../src/CUDA .
cp makefile.include CUDA
/Library/Developer/CommandLineTools/usr/bin/make -C CUDA -j1
make -f Makefile_CUDASDK verbose=1
mkdir -p lib
mkdir -p obj/x86_64/release
mkdir -p lib
cc -arch x86_64 -DKERNEL_DP -DKERNEL_ZP -DDEBUG -DUSE_STREAM -DMPICH_IGNORE_CXX_SEEK -D__PARA -I/include -I/include -I -I. -I/include -I/samples/common/inc -DUNIX -O3 -g -o obj/x86_64/release/fortran.c.o -c fortran.c
fortran.c:68:10: fatal error: 'cuda_runtime.h' file not found
#include <cuda_runtime.h>
^~~~~~~~~~~~~~~~
1 error generated.
make[3]: *** [obj/x86_64/release/fortran.c.o] Error 1
make[2]: *** [release] Error 2
make[1]: *** [CUDA] Error 2
make: *** [gpu] Error 2

could anyone please suggest me how to solve these errors?
right now, I have no idea.

Thank you in advance,
Ham