Parallel runs

Running jobs in parallel

Parallel calculations are done primarily with MPI. The parallelization can be done over the k-points, bands, and using real-space domain decomposition. The code will try to make a sensible domain decomposition that match both the number of processors and the size of the unit cell. This choice can be overruled, see Parallelization options. Complementary OpenMP parallelization can improve the performance in some cases, see Hybrid OpenMP/MPI parallelization.

Before starting a parallel calculation, it might be useful to check how the parallelization corresponding to the given number of processes would be done with the --dry-run=N command line option:

$ gpaw python --dry-run=8 script.py

The output will contain also the “Calculator” RAM Memory estimate per process.

In order to run GPAW in parallel, you do one of these two:

$ mpiexec -n <cores> gpaw python script.py
$ gpaw -P <cores> python script.py
$ mpiexec -n <cores> python3 script.py

The first two are the recommended ones: The gpaw script will make sure that imports are done in an efficient way.

Tip

You can use the GPAW_MPI_OPTIONS to pass options to mpiexex. Example:

GPAW_MPI_OPTIONS="--oversubscribe"

GPAW_MPI_OPTIONS: Options for mpiexec.

Submitting a job to a queuing system

You can write a shell-script that contains this line:

mpiexec gpaw python script.py

and then submit that with sbatch, qsub or some other command.

Alternatives:

If you are on a SLURM system: use the sbatch sub-command of the gpaw command-line tool:
```
$ gpaw sbatch -- [sbatch options] script.py [script options]
```

Use MyQueue:

$ mq submit "script.py [script options]" -R <resources>

Write you own submit script. See this example: doc/platforms/gbar/qsub.py.

Alternative submit tool

Alternatively, the script gpaw-runscript can be used, try:

$ gpaw-runscript -h

to get the architectures implemented and the available options. As an example, use:

$ gpaw-runscript script.py 32

to write a job sumission script running script.py on 32 cpus. The tool tries to guess the architecture/host automatically.

By default it uses the following environment variables to write the runscript:

variable	meaning
HOSTNAME	name used to assing host type
PYTHONPATH	path for Python
GPAW_SETUP_PATH	where to find the setups
GPAW_MAIL	where to send emails about the jobs

Writing to files

Be careful when writing to files in a parallel run. Instead of f = open('data', 'w'), use:

>>> from ase.parallel import paropen
>>> f = paropen('data', 'w')

Using paropen, you get a real file object on the master node, and dummy objects on the slaves. It is equivalent to this:

>>> from ase.parallel import world
>>> if world.rank == 0:
...     f = open('data', 'w')
... else:
...     f = open('/dev/null', 'w')

If you really want all nodes to write something to files, you should make sure that the files have different names:

>>> from ase.parallel import world
>>> f = open('data.{}'.format(world.rank), 'w')

Writing text output

Text output written by the print statement is written by all nodes. To avoid this use:

>>> from ase.parallel import parprint
>>> print('This is written by all nodes')
>>> parprint('This is written by the master only')

which is equivalent to

>>> from ase.parallel import world
>>> print('This is written by all nodes')
>>> if world.rank == 0:
...     print('This is written by the master only')

Running different calculations in parallel

A GPAW calculator object will per default distribute its work on all available processes. If you want to use several different calculators at the same time, however, you can specify a set of processes to be used by each calculator. The processes are supplied to the constructor, either by specifying an MPI Communicator object, or simply a list of ranks. Thus, you may write:

from gpaw import GPAW
import gpaw.mpi as mpi

# Create a calculator using ranks 0, 3 and 4 from the mpi world communicator
ranks = [0, 3, 4]
comm = mpi.world.new_communicator(ranks)
if mpi.world.rank in ranks:
    calc = GPAW(communicator=comm, ...)
    ...

Be sure to specify different output files to each calculator, otherwise their outputs will be mixed up.

Here is an example which calculates the atomization energy of a nitrogen molecule using two processes:

"""This script calculates the atomization energy of nitrogen using two
processes, each process working on a separate system."""
from gpaw import GPAW, mpi
import numpy as np
from ase import Atoms

cell = (8., 8., 8.)
p = 4.
separation = 1.103

rank = mpi.world.rank

# Master process calculates energy of N, while the other one takes N2
if rank == 0:
    system = Atoms('N', [(p, p, p)], magmoms=[3], cell=cell)
elif rank == 1:
    system = Atoms('N2', [(p, p, p + separation / 2.),
                          (p, p, p - separation / 2.)],
                   cell=cell)
else:
    raise Exception('This example uses only two processes')

# Open different files depending on rank
output = '%d.txt' % rank
calc = GPAW(mode='fd', communicator=[rank], txt=output, xc='PBE')
system.calc = calc
energy = system.get_potential_energy()

# Now send the energy from the second process to the first process,
if rank == 1:
    # Communicators work with arrays from Numeric only:
    mpi.world.send(np.array([energy]), 0)
else:
    # The first process receives the number and prints the atomization energy
    container = np.array([0.])
    mpi.world.receive(container, 1)

    # Ea = E[molecule] - 2 * E[atom]
    atomization_energy = container[0] - 2 * energy
    print(f'Atomization energy: {atomization_energy:.4f} eV')

Parallelization options

In version 0.7, a new keyword called parallel was introduced to provide a unified way of specifying parallelization-related options. Similar to the way we specify convergence criteria with the convergence keyword, a Python dictionary is used to contain all such options in a single keyword.

The default value corresponds to this Python dictionary:

{'kpt':                 None,
 'domain':              None,
 'band':                None,
 'order':               'kdb',
 'stridebands':         False,
 'augment_grids':       False,
 'sl_auto':             False,
 'sl_default':          None,
 'sl_diagonalize':      None,
 'sl_inverse_cholesky': None,
 'sl_lcao':             None,
 'sl_lrtddft':          None,
 'use_elpa':            False,
 'elpasolver':          '2stage',
 'buffer_size':         None}

In words:

'kpt' is an integer and denotes the number of groups of k-points over which to parallelize. k-point parallelization is the most efficient type of parallelization for most systems with many electrons and/or many k-points. If unspecified, the calculator will choose a parallelization itself which maximizes the k-point parallelization unless that leads to load imbalance; in that case, it may prioritize domain decomposition. Note: parallelization over spin is not possible in GPAW 20.10.0 and newer versions.
The 'domain' value specifies either an integer n or a tuple (nx,ny,nz) of 3 integers for domain decomposition. If not specified (i.e. None), the calculator will try to determine the best domain parallelization size based on number of kpoints etc.
The 'band' value specifies the number of parallelization groups to use for band parallelization. If not specified (i.e. None), the calculator will try to determine the best band parallelization size based on number of kpoints etc.
'order' specifies how different parallelization modes are nested within the calculator’s world communicator. Must be a permutation of the characters 'kdb' which is the default. The characters denote k-point, domain or band parallelization respectively. The last mode will be assigned contiguous ranks and thus, depending on network layout, probably becomes more efficient. Usually for static calculations the most efficient order is 'kdb' whereas for TDDFT it is 'kbd'.
The 'stridebands' value only applies when band parallelization is used, and can be used to toggle between grouped and strided band distribution.
If 'augment_grids' is True, all cores will be used for XC/Poisson solver. When parallelizing over k-points or bands, in the planewave mode, and using ScaLAPACK, setting 'augment_grids' to True will make use of all cores including those for k-point and band parallelization.
If 'sl_auto' is True, ScaLAPACK will be enabled with automatically chosen parameters and using all available CPUs.
The other 'sl_...' values are for using ScaLAPACK with different parameters in different operations. Each can be specified as a tuple (m,n,mb) of 3 integers to indicate an m*n grid of CPUs and a block size of mb. If any of the three latter keywords are not specified (i.e. None), they default to the value of 'sl_default'. Presently, 'sl_inverse_cholesky' must equal 'sl_diagonalize'.
If the Elpa library is installed, enable it by setting use_elpa to True. Elpa will be used to diagonalize the Hamiltonian. The Elpa distribution relies on BLACS and ScaLAPACK, and hence can only be used alongside sl_auto, sl_default, or a similar keyword. Enabling Elpa is highly recommended as it significantly speeds up the diagonalization step. See also LCAO Mode.
elpasolver indicates which solver to use with Elpa. By default it uses the two-stage solver, '2stage'. The other allowed value is '1stage'. This setting will only have effect if Elpa is enabled.
The 'buffer_size' is specified as an integer and corresponds to the size of the buffer in KiB used in the 1D systolic parallel matrix multiply algorithm. The default value corresponds to sending all wavefunctions simultaneously. A reasonable value would be the size of the largest cache (L2 or L3) divide by the number of MPI tasks per CPU. Values larger than the default value are non-sensical and internally reset to the default value.

Note

With the exception of 'stridebands', these parameters all have an equivalent command line argument which can equally well be used to specify these parallelization options. Note however that the values explicitly given in the parallel keyword to a calculator will override those given via the command line. As such, the command line arguments thus merely redefine the default values which are used in case the parallel keyword doesn’t specifically state otherwise.

Domain decomposition

Any choice for the domain decomposition can be forced by specifying domain in the parallel keyword. It can be given in the form parallel={'domain': (nx,ny,nz)} to force the decomposition into nx, ny, and nz boxes in x, y, and z direction respectively. Alternatively, one may just specify the total number of domains to decompose into, leaving it to an internal cost-minimizer algorithm to determine the number of domains in the x, y and z directions such that parallel efficiency is optimal. This is achieved by giving the domain argument as parallel={'domain': n} where n is the total number of boxes.

Tip

parallel={'domain': world.size} will force all parallelization to be carried out solely in terms of domain decomposition, and will in general be much more efficient than e.g. parallel={'domain': (1,1,world.size)}. You might have to add from gpaw.mpi import world to the script to define world.

Band parallelization

Parallelization over Kohn-Sham orbitals (i.e. bands) becomes favorable when the number of bands $N$ is so large that $\mathcal{O}(N^2)$ operations begin to dominate in terms of computational time. Linear algebra for orthonormalization and diagonalization of the wavefunctions is the most noticeable contributor in this regime, and therefore, band parallelization can be used to distribute the computational load over several CPUs. This is achieved by giving the band argument as parallel={'band': nbg} where nbg is the number of band groups to parallelize over.

Tip

Whereas band parallelization in itself will reduce the amount of operations each CPU has to carry out to calculate e.g. the overlap matrix, the actual linear algebra necessary to solve such linear systems is in fact still done using serial LAPACK by default. It is therefor advisable to use both band parallelization and ScaLAPACK in conjunction to reduce this potential bottleneck.

More information about these topics can be found here:

Band parallelization

ScaLAPACK

ScaLAPACK improves performance of calculations beyond a certain size. This size depends on whether using FD, LCAO, or PW mode.

In FD or PW mode, ScaLAPACK operations are applied to arrays of size nbands by nbands, whereas in LCAO mode, the arrays are generally the number of orbitals by the number of orbitals and therefore larger, making ScaLAPACK particularly important for LCAO calculations.

With LCAO, it starts to become an advantage to use ScaLAPACK at around 800 orbitals which corresponds to about 50 normal (non-hydrogen, non-semicore) atoms with standard DZP basis set. In FD mode, calculations with nbands > 500 will benefit from ScaLAPACK; otherwise, the default serial LAPACK might as well be used.

The ScaLAPACK parameters are defined using the parallel keyword dictionary, e.g., sl_default=(m, n, block).

A block size of 64 has been found to be a universally good choice both in all modes.

In LCAO mode, it is normally best to assign as many cores as possible, which means that m and n should multiply to the total number of cores divided by the k-point parallelization. For example with 128 cores and parallelizing by 4 over k-points, there are 32 cores per k-point available per scalapack and a sensible choice is m=8, n=4. You can use sl_auto=True to make such a choice automatically.

In FD or PW mode, a good guess for these parameters on most systems is related to the numbers of bands. We recommend for FD/PW:

mb = 64
m = floor(sqrt(nbands/mb))
n = m

There are a total of four 'sl_...' keywords. Most people will be fine just using 'sl_default' or even 'sl_auto'. Here we use the same ScaLAPACK parameters in three different places: i) general eigensolve in the LCAO intilization ii) standard eigensolve in the FD calculation and iii) Cholesky decomposition in the FD calculation. It is currently possible to use different ScaLAPACK parameters in the LCAO initialization and the FD calculation by using two of the ScaLAPACK keywords in tandem, e.g:

GPAW(..., parallel={'sl_lcao': (p, q, p), 'sl_default': (m, n, mb)})

where p, q, pb, m, n, and mb all have different values. The most general case is the combination of three ScaLAPACK keywords. Note that some combinations of keywords may not be supported.

Hybrid OpenMP/MPI parallelization

In some hardware the performance of large FD and LCAO and calculations can be improved by using OpenMP parallelization in addition to MPI. When GPAW is built with OpenMP support, hybrid parallelization is enabled by setting the OMP_NUM_THREADS environment variable:

export OMP_NUM_THREADS=4
mpiexec -n 512 gpaw python script.py

This would run the calculation with a total of 2048 CPU cores. As the optimum MPI task / OpenMP thread ratio depends a lot on the particular input and underlying hardware, it is recommended to experiment with different settings before production calculations.