I am interested in using ASE for NEB calculations with g16 as my electronic structure calculator. I would like to parallelize over the NEB images, and therefore to have many images running in my node at the same time, not only one at a time.
I encountered an issue in the ASE GitLab in which this was mentioned: Can no longer parallelize NEB with Gaussian calculator (#861) · Issues · ase / ase · GitLab, but it does not work for me neither.
Has anyone succeded on running NEB calculations parallelized over images?
This is the input for one calculation at a time:
from ase import io
from ase.mep import NEB
from ase.optimize import BFGS
from ase.calculators.gaussian import Gaussian
initial = io.read(‘geom1.xyz’)
final = io.read(‘geom2.xyz’)
images = [initial]
images += [initial.copy() for i in range(16)] #16 images between the initial and final ends
images += [final]
neb = NEB(images)
neb.interpolate(method=‘idpp’)
for i in range(0,len(images)):
chkfile=‘image_’+str(i)+‘.chk’
gaussian_path=‘g16 < Gaussian.com > Gaussian.log’
images[i].calc = Gaussian(command=gaussian_path,
chk=chkfile,
mem=‘16GB’,
nprocshared=‘6’,
method=‘BMK’,
basis=‘6-31G(d,p)’,
scrf=‘PCM,Solvent=toluene’,
scf=‘MaxCycle=300’,
tda=‘Root=1,Nstates=5,Singlets’,
charge=0,
mult=1)
optimizer = BFGS(neb, trajectory=‘NEB.traj’)
optimizer.run(fmax=0.01)