Courtesy of Alex Ganose @utf with additions from yours truly @janosh. Dated Mar 28, 2022.
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Install Xcode command line tools
xcode-select --install
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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. -
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
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Change all instances of "gcc" to "gcc-11" and "g++" to "g++-11"
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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
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Set
SCALAPACK_ROOT ?= /opt/homebrew
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Set
OPENBLAS_ROOT ?= /opt/homebrew/Cellar/openblas/0.3.20
(Double check this is the path on your system) -
Set
FFTW_ROOT ?= /opt/homebrew
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(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
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Finally, run:
make all
If a previous compilation failed, remember to run
make veryclean
to start from a clean slate. Fixesgfortran
errors likeFatal Error:
string.mod
not found
See makefile.include
below.
Initial performance testing suggests optimal parameters 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")