# paral input variables¶

This document lists and provides the description of the name (keywords) of the paral input variables to be used in the input file for the abinit executable.

## autoparal¶

Mnemonics: AUTOmatisation of the PARALlelism
Characteristics: DEVELOP
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 0

Test list (click to open). Moderately used, [11/998] in all abinit tests, [1/117] in abinit tutorials

This input variable is used only when running ABINIT in parallel and for Ground-State calculations. It controls the automatic determination of parameters related to parallel work distribution (if not imposed in input file). Given a total number of processors, ABINIT can find a suitable distribution that fill (when possible) all the different levels of parallelization. ABINIT can also determine optimal parameters for the use of parallel Linear Algebra routines (using Scalapack or Cuda, at present). The different values for autoparal are:

• 0 → The autoparal feature is deactivated. For ground-state and response function calculations, ABINIT can only activate automatically the parallelism over spins and k-points.

• 1 → The number of processors per parallelization level is determined by mean of a simple (but relatively efficient) heuristic method. A scaling factor is attributed to each level and an simple speedup factor is computed. The selected parameters are those giving the best speedup factor. Possibly concerned parameters: npimage, npkpt, npspinor, npfft, npband, bandpp.

• 2 → The number of processors per parallelization level is first determined by mean of a simple (but relatively efficient) heuristic method (see 1 above). Then the code performs a series of small benchmarks using the scheme applied for the LOBPCG algorithm (see wfoptalg = 4 or 14). The parallel distribution is then changed according to the benchmarks. Possibly concerned parameters: npimage, npkpt, npspinor, npfft, npband, bandpp.

• 3 → Same as autoparal = 1, plus automatic determination of Linear Algebra routines parameters. In addition, the code performs a series of small benchmarks using the Linear Algebra routines (ScaLapack or Cuda-GPU). The parameters used to optimize Linear Algebra work distribution are then changed according to the benchmarks. Possibly concerned parameters (in addition to those modified for autoparal = 1): use_slk, np_slk, gpu_linalg_limit

• 4 → combination of autoparal = 2 and autoparal = 3.

Note that autoparal = 1 can be used on every set of processors; autoparal > 1 should be used on a sufficiently large number of MPI process. Also note that autoparal can be used simultaneously with max_ncpus; in this case, ABINIT performs an optimization of process distribution for each total number of processors from 2 to max_ncpus. A weight is associated to each distribution and the higher this weight is the better the distribution is. After having printed out the weights, the code stops.

## bandpp¶

Mnemonics: BAND Per Processor
Characteristics: DEVELOP
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: paral_kgb == 1

Test list (click to open). Rarely used, [8/998] in all abinit tests, [2/117] in abinit tutorials

Control the size of the block in the LOBPCG algorithm. This keyword works only with paral_kgb = 1 and has to be either 1 or a multiple of 2.

With npband = 1:

• 1 → band-per-band algorithm
• n → The minimization is performed using nband/n blocks of n bands.

Warning

nband/n has to be an integer.

With npband $\ne$ 1:

• 1 → The minimization is performed using nband/npband blocks of npband bands.
• n → The minimization is performed using nband/(npband $\times$ n) blocks of npband $\times$ n bands.

Warning

nband / (npband $\times$ n) has to be an integer.

By minimizing a larger number of bands together in LOBPCG, we increase the convergence of the residual. The better minimization procedure (as concerns the convergence, but not as concerns the speed) is generally performed by using bandpp $\times$ npband = nband. Put bandpp = 2 when istwfk = 2 (the time spent in FFTs is divided by two).

## gpu_devices¶

Mnemonics: GPU: choice of DEVICES on one node
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: (5)
Default value: [-1, -1, -1, -1, -1]
Only relevant if: use_gpu_cuda == 1 (CUDA functionality)

Test list (click to open). Rarely used, [3/998] in all abinit tests, [0/117] in abinit tutorials

To be used when several GPU devices are present on each node, assuming the same number of devices on all nodes. Allows to choose in which order the GPU devices are chosen and distributed among MPI processes (see examples below). When the default value (-1) is set, the GPU devices are chosen by order of performance (FLOPS, memory).

Examples:

• 2 GPU devices per node, 4 MPI processes per node, gpu_device =[-1,-1,-1,-1,-1] (default): MPI processes 0 and 2 use the best GPU card, MPI processes 1 and 3 use the slowest GPU card.

• 3 GPU devices per node, 5 MPI processes per node, gpu_device =[1,0,2,-1,-1]: MPI processes 0 and 3 use GPU card 1, MPI processes 1 and 4 use GPU card 0, MPI process 2 uses GPU card 2.

• 3 GPU devices per node, 5 MPI processes per node, gpu_device =[0,1,-1,-1,-1]: MPI processes 0, 2 and 4 use GPU card 0, MPI processes 1 and 3 use GPU card 1; the 3rd GPU card is not used.

GPU card are numbered starting from 0; to get the GPU devices list, type “nvidia-smi” or “lspci | grep -i nvidia”.

## gpu_linalg_limit¶

Mnemonics: GPU (Cuda): LINear ALGebra LIMIT
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 2000000
Only relevant if: use_gpu_cuda == 1 (CUDA functionality)

Test list (click to open). Rarely used, [4/998] in all abinit tests, [0/117] in abinit tutorials

Use of linear algebra and matrix algebra on GPU is only efficient if the size of the involved matrices is large enough. The gpu_linalg_limit parameter defines the threshold above which linear (and matrix) algebra operations are done on the Graphics Processing Unit. The considered matrix size is equal to:

• SIZE=(%mpw $\times$ nspinor / npspinor) $\times$ (npband $\times$ bandpp) $^2$

When SIZE>=gpu_linalg_limit, wfoptalg parameter is automatically set to 14 which corresponds to the use of LOBPCG algorithm for the calculation of the eigenstates.

## gwpara¶

Mnemonics: GW PARAllelization level
Mentioned in topic(s): topic_parallelism, topic_GW, topic_Susceptibility, topic_SelfEnergy
Variable type: integer
Dimensions: scalar
Default value: 2
Comment: The default value has been changed in v8. From 1 to 2
Only relevant if: optdriver in [3,4]

Test list (click to open). Moderately used, [57/998] in all abinit tests, [4/117] in abinit tutorials

gwpara is used to choose between the two different parallelization levels available in the GW code. The available options are:

• 1 → parallelisation on k points.
• 2 → parallelisation on bands.

In the present status of the code, only the parallelization over bands (gwpara = 2) allows one to reduce the memory allocated by each processor. Using gwpara = 1, indeed, requires the same amount of memory as a sequential run, irrespectively of the number of CPUs used.

## localrdwf¶

Characteristics: DEVELOP
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1

Test list (click to open). Moderately used, [41/998] in all abinit tests, [0/117] in abinit tutorials

This input variable is used only when running abinit in parallel. If localrdwf = 1, the input wavefunction disk file or the KSS/SCR file in case of GW calculations, is read locally by each processor, while if localrdwf = 0, only one processor reads it, and broadcast the data to the other processors.

The option localrdwf = 0 is NOT allowed when parallel I/O are activated (MPI-IO access), i.e. when iomode == 1.

In the case of a parallel computer with a unique file system, both options are as convenient for the user. However, if the I/O are slow compared to communications between processors,, localrdwf = 0 should be much more efficient; if you really need temporary disk storage, switch to localrdwf=1 ).

In the case of a cluster of nodes, with a different file system for each machine, the input wavefunction file must be available on all nodes if localrdwf = 1, while it is needed only for the master node if localrdwf = 0.

## max_ncpus¶

Mnemonics: MAXimum Number of CPUS
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 0

Test list (click to open). Rarely used, [1/998] in all abinit tests, [1/117] in abinit tutorials

If autoparal > 1 and max_ncpus is greater than 0, ABINIT analyzes the efficiency of the process distribution for each possible number of processors from 2 to max_ncpus. After having printed out the efficiency, the code stops.

## np_slk¶

Mnemonics: Number of mpi Processors used for ScaLapacK calls
Characteristics: DEVELOP
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1000000
Only relevant if: optdriver == 1 and paral_kgb == 1 (Ground-state calculations with LOBPCG algorithm)

Test list (click to open). Rarely used, [2/998] in all abinit tests, [0/117] in abinit tutorials

When using Scalapack (or any similar Matrix Algebra library), the efficiency of the eigenproblem resolution saturates as the number of CPU cores increases. It is better to use a smaller number of CPU cores for the LINALG calls. This maximum number of cores can be set with np_slk. A large number for np_slk (i.e. 1000000) means that all cores are used for the Linear Algebra calls. np_slk must divide the number of processors involved in diagonalizations (npband $\times$ npfft $\times$ npspinor). Note (bef v8.8): an optimal value for this parameter can be automatically found by using the autoparal input keyword. Note (since v8.8 and only for LOBPCG (wfoptalg == 114) with paral_kgb = 1): * If set to 0 then scalapack is disabled. * If set to its default value, then abinit uses between 2 and npbandnpfftnpspinor cpus according to the system size (default auto behaviour). See slk_rankpp for more customization. * If set to a number >1 then forces abinit to use exactly this number of cpus. Due to legacy behaviour, although it is not mandatory in theory, this value *must divide npbandnpfftnpspinor. See also slk_rankpp for a better tuning instead of this variable.

## npband¶

Mnemonics: Number of Processors at the BAND level
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: paral_kgb == 1

Test list (click to open). Moderately used, [30/998] in all abinit tests, [4/117] in abinit tutorials

Relevant only for the band/FFT parallelisation (see the paral_kgb input variable). npband gives the number of processors among which the work load over the band level is shared. npband, npfft, npkpt and npspinor are combined to give the total number of processors (nproc) working on the band/FFT/k-point parallelisation. See npfft, npkpt, npspinor and paral_kgb for the additional information on the use of band/FFT/k-point parallelisation. npband has to be a divisor or equal to nband Note: an optimal value for this parameter can be automatically found by using the autoparal input keyword.

## npfft¶

Mnemonics: Number of Processors at the FFT level
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: paral_kgb == 1

Test list (click to open). Moderately used, [29/998] in all abinit tests, [4/117] in abinit tutorials

Relevant only for the band/FFT/k-point parallelisation (see the paral_kgb input variable). npfft gives the number of processors among which the work load over the FFT level is shared. npfft, npkpt, npband and npspinor are combined to give the total number of processors (nproc) working on the band/FFT/k-point parallelisation. See npband, npkpt, npspinor, and paral_kgb for the additional information on the use of band/FFT/k-point parallelisation.

Note: ngfft is automatically adjusted to npfft. If the number of processor is changed from a calculation to another one, npfft may change, and then ngfft also. Note: an optimal value for this parameter can be automatically found by using the autoparal input keyword.

## nphf¶

Mnemonics: Number of Processors for (Hartree)-Fock exact exchange
Mentioned in topic(s): topic_Hybrids, topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1

Test list (click to open). Moderately used, [10/998] in all abinit tests, [0/117] in abinit tutorials

Relevant only for the k-point/fock parallelisation (option paral_kgb input variable). nphf gives the number of processors among which the work load over the occupied states level is shared. nphf and npkpt are combined to give the total number of processors (nproc) working on the parallelisation.

Note: nphf should be a divisor or equal to the number of k-point times the number of bands for exact exchange (nkpthf $\times$ nbandhf) in order to have the better load-balancing and efficiency.

## npimage¶

Mnemonics: Number of Processors at the IMAGE level
Mentioned in topic(s): topic_parallelism, topic_PIMD, topic_TransPath
Variable type: integer
Dimensions: scalar
Default value: 1

Test list (click to open). Rarely used, [4/998] in all abinit tests, [0/117] in abinit tutorials

Relevant only when sets of images are activated (see imgmov and nimage ). npimage gives the number of processors among which the work load over the image level is shared. It is compatible with all other parallelization levels available for ground-state calculations. Note: an optimal value for this parameter can be automatically found by using the autoparal input keyword.

See paral_kgb, npkpt, npband, npfft and npspinor for the additional information on the use of k-point/band/FFT parallelisation.

## npkpt¶

Mnemonics: Number of Processors at the K-Point Level
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: paral_kgb == 1

Test list (click to open). Moderately used, [37/998] in all abinit tests, [1/117] in abinit tutorials

Relevant only for the band/FFT/k-point parallelisation (see the paral_kgb input variable). npkpt gives the number of processors among which the work load over the k-point/spin-component level is shared. npkpt, npfft, npband and npspinor are combined to give the total number of processors (nproc) working on the band/FFT/k-point parallelisation. See npband, npfft, npspinor and paral_kgb for the additional information on the use of band/FFT/k-point parallelisation.

npkpt should be a divisor or equal to with the number of k-point/spin- components (nkpt $\times$ nsppol) in order to have the better load-balancing and efficiency. Note: an optimal value for this parameter can be automatically found by using the autoparal input keyword.

## nppert¶

Mnemonics: Number of Processors at the PERTurbation level
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: paral_rf == 1

Test list (click to open). Rarely used, [4/998] in all abinit tests, [0/117] in abinit tutorials

This parameter is used in connection to the parallelization over perturbations (see paral_rf ), for a linear response calculation. nppert gives the number of processors among which the work load over the perturbation level is shared. It can even be specified separately for each dataset.

## npspinor¶

Mnemonics: Number of Processors at the SPINOR level
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1
Only relevant if: paral_kgb == 1

Test list (click to open). Rarely used, [2/998] in all abinit tests, [0/117] in abinit tutorials

Can be 1 or 2 (if nspinor = 2). Relevant only for the band/FFT/k-point parallelisation (see the paral_kgb input variable). npspinor gives the number of processors among which the work load over the spinorial components of wave-functions is shared. npspinor, npfft, npband and npkpt are combined to give the total number of processors (nproc) working on the band/FFT/k-point parallelisation. Note: an optimal value for this parameter can be automatically found by using the autoparal input keyword.

See npkpt, npband, npfft, and paral_kgb for the additional information on the use of band/FFT/k-point parallelisation.

## paral_atom¶

Mnemonics: activate PARALelization over (paw) ATOMic sites
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1

Test list (click to open). Rarely used, [9/998] in all abinit tests, [0/117] in abinit tutorials

Relevant only for PAW calculations. This keyword controls the parallel distribution of memory over atomic sites. Calculations are also distributed using the “kpt-band” communicator. Compatible with ground-state calculations and response function calculations

## paral_kgb¶

Mnemonics: activate PARALelization over K-point, G-vectors and Bands
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 0

Test list (click to open). Moderately used, [125/998] in all abinit tests, [5/117] in abinit tutorials

If paral_kgb is not explicitely put in the input file, ABINIT automatically detects if the job has been sent in sequential or in parallel. In this last case, it detects the number of processors on which the job has been sent and calculates values of npkpt, npfft, npband, bandpp, npimage and npspinor that are compatible with the number of processors. It then set paral_kgb to 0 or 1 (see hereunder) and launches the job.

If paral_kgb=0, the parallelization over k-points only is activated. In this case, npkpt, npspinor, npfft and npband are ignored. Require compilation option –enable-mpi=”yes”.

If paral_kgb=1, the parallelization over bands, FFTs, and k-point/spin- components is activated (see npkpt, npfft npband and eventually npspinor). With this parallelization, the work load is split over four levels of parallelization (three level of parallelisation (kpt-band-fft )+ spin) The different communications almost occur along one dimension only. Require compilation option –enable-mpi=”yes”.

HOWTO fix the number of processors along one level of parallelisation: At first, try to parallelise over the k point and spin (see npkpt,npspinor). Otherwise, for unpolarized calculation at the gamma point, parallelise over the two other levels: the band and FFT ones. For nproc $\leq$ 50, the best speed-up is achieved for npband = nproc and npfft = 1 (which is not yet the default). For nproc $\geq$ 50, the best speed-up is achieved for npband $\geq$ 4 $\times$ npfft.

Suggested acknowledgments: [Bottin2008], also available on arXiv, http://arxiv.org/abs/0707.3405.

If the total number of processors used is compatible with the four levels of parallelization, the values for npkpt, npspinor, npfft, npband and bandpp will be filled automatically, although the repartition may not be optimal. To optimize the repartition use:

If paral_kgb=1 and max_ncpus = n $\ne$ 0 ABINIT will test automatically if all the processor numbers between 2 and n are convenient for a parallel calculation and print the possible values in the log file. A weight is attributed to each possible processors repartition. It is adviced to select a processor repartition for which the weight is high (as closed to the number of processors as possible). The code will then stop after the printing. This test can be done as well with a sequential as with a parallel version of the code. The user can then choose the adequate number of processor on which he can run his job. He must put again paral_kgb=1 in the input file and put the corresponding values for npkpt, npfft, npband,bandpp and eventually npspinor in the input file.

## paral_rf¶

Mnemonics: activate PARALlelization over Response Function perturbations
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 0

Test list (click to open). Rarely used, [4/998] in all abinit tests, [0/117] in abinit tutorials

This parameter activates the parallelization over perturbations which can be used during RF-Calculation. It is possible to use this type of parallelization in combination to the parallelization over k-points.

Currently total energies calculated by groups, where the master process is not in, are saved in.status_LOGxxxx files.

If paral_rf is set to -1, the code reports the list of irreducible perturbations for the specified q-point in the log file (YAML format) and then stops.

paral_rf can be specified separately for each dataset.

## pw_unbal_thresh¶

Mnemonics: Plane Wave UNBALancing: THRESHold for balancing procedure
Mentioned in topic(s): topic_parallelism
Variable type: real
Dimensions: scalar
Default value: 40%
Only relevant if: paral_kgb == 1

Test list (click to open). Rarely used, [1/998] in all abinit tests, [0/117] in abinit tutorials

This parameter (in %) activates a load balancing procedure when the distribution of plane wave components over MPI processes is not optimal. The balancing procedure is activated when the ratio between the number of plane waves treated by a processor and the ideal one is higher than pw_unbal_thresh %.

## use_gpu_cuda¶

Mnemonics: activate USE of GPU accelerators with CUDA (nvidia)
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 1 if optdriver == 0 and CUDA, 0 otherwise.

Test list (click to open). Rarely used, [7/998] in all abinit tests, [0/117] in abinit tutorials

Only available if ABINIT executable has been compiled with cuda nvcc compiler. This parameter activates the use of NVidia graphic accelerators (GPU) if present. If use_gpu_cuda = 1, some parts of the computation are transmitted to the GPUs. If use_gpu_cuda = 0, no computation is done on GPUs, even if present.

Note that, while running ABINIT on GPUs, it is recommended to use MAGMA external library (i.e. Lapack on GPUs). The latter is activated during compilation stage (see “configure” step of ABINIT compilation process). If MAGMA is not used, ABINIT performances on GPUs can be poor.

## use_slk¶

Mnemonics: USE ScaLapacK
Characteristics: DEVELOP
Mentioned in topic(s): topic_parallelism
Variable type: integer
Dimensions: scalar
Default value: 0

Test list (click to open). Rarely used, [4/998] in all abinit tests, [0/117] in abinit tutorials

If set to 1, enable the use of ScaLapack within LOBPCG.