[QE-users] npool
Pietro Bonfa'
pietro.bonfa at unipr.it
Wed Jan 6 00:55:28 CET 2021
Dear Andrew,
while I was typing this message the detailed reply from Ye Luo appeared
in my inbox.
I just want to add that the typo should be corrected as "must be a
divisor of the total number of MPI processes" since in a simple pw.x
simulation pool parallelism is the first level of partition.
You can check this with
$ mpirun -np 4 pw.x -npool 3
You'll get
Error in routine mp_start_pools (1):
invalid number of pools, parent_nproc /= nproc_pool * npool
Best regards,
Pietro
---
Pietro Bonfà
Department of Mathematical, Physical and Computer Sciences
University of Parma
On 1/6/21 12:15 AM, Andrew Xu wrote:
> Hi users,
>
> Does npool need to divide the number of k-points after symmetry
> operations are performed? In a tutorial I saw online
> (https://materials.prace-ri.eu/497/7/QE__main_strategies_of_parallelization_and_levels_of_parallelisms.pdf
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmaterials.prace-ri.eu%2F497%2F7%2FQE__main_strategies_of_parallelization_and_levels_of_parallelisms.pdf&data=04%7C01%7Cpietro.bonfa%40unipr.it%7C8104b499f9424611ee7e08d8b1cfe88f%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637454854422857184%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=gdHMYn9O4EyMD3l2WXpCprLMHy9%2F5Y7SElceZck5Oxw%3D&reserved=0>):
> "By definition, npools must be a divisor of the total number of k-points."
>
> In a calculation I ran (relevant output below), I accidentally sent
> npool = 16, which does not divide the total number of k points after
> symmetry operations (35), but I got no errors. Am I misunderstanding
> something here?
>
> Best,
> Andrew
>
> ------------------------------
>
> Parallel version (MPI & OpenMP), running on 80 processor cores
> Number of MPI processes: 80
> Threads/MPI process: 1
> K-points division: npool = 16
> R & G space division: proc/nbgrp/npool/nimage = 5
> Reading input from pw_oncv_pbe0.in
> <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fpw_oncv_pbe0.in%2F&data=04%7C01%7Cpietro.bonfa%40unipr.it%7C8104b499f9424611ee7e08d8b1cfe88f%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637454854422857184%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=meb8ZjjqweGoZedNJ8dgjhtxF0KM6gb2OoiNW1S6ey4%3D&reserved=0>
>
> Current dimensions of program PWSCF are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 3
>
> IMPORTANT: XC functional enforced from input :
> Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
> EXX-fraction = 0.25
> Any further DFT definition will be discarded
> Please, verify this is what you really want
>
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> a serial algorithm will be used
>
> EXX: setup a grid of 512 q-points centered on each k-point
> (set verbosity='high' to see the list)
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 194 194 58 4548 4548 756
> Max 196 196 59 4550 4550 759
> Sum 973 973 293 22743 22743 3791
>
>
>
> bravais-lattice index = 1
> lattice parameter (alat) = 7.1240 a.u.
> unit-cell volume = 361.5528 (a.u.)^3
> number of atoms/cell = 4
> number of atomic types = 2
> number of electrons = 46.00
> number of Kohn-Sham states= 26
> kinetic-energy cutoff = 60.0000 Ry
> charge density cutoff = 240.0000 Ry
> cutoff for Fock operator = 240.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.7000
> number of iterations used = 8 plain mixing
> Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
> EXX-fraction = 0.25
> ...
>
> atomic species valence mass pseudopotential
> O 6.00 15.99940 O ( 1.00)
> W 28.00 183.85000 W ( 1.00)
>
> 48 Sym. Ops., with inversion, found
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 W tau( 1) = ( 0.0000000 0.0000000
> 0.0000000 )
> 2 O tau( 2) = ( 0.0000000 0.5000000
> 0.0000000 )
> 3 O tau( 3) = ( 0.5000000 0.0000000
> 0.0000000 )
> 4 O tau( 4) = ( 0.0000000 0.0000000
> 0.5000000 )
>
> number of k points= 35
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
> k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0234375
> k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375
> k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0234375
> k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0117188
> k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0468750
> k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500
> k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500
> k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0468750
> k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750
> k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500
> k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750
> k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0468750
> k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0468750
> k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188
> k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500
> k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0937500
> k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500
> k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0468750
> k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500
> k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.1875000
> k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0937500
> k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500
> k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500
> k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375
> k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
> k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500
> k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750
> k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0937500
> k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0937500
> k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0234375
> k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500
> k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0468750
> k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0234375
> k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062
>
> Dense grid: 22743 G-vectors FFT dimensions: ( 36, 36, 36)
>
> Estimated max dynamical RAM per process > 14760.85MB
>
> Estimated total allocated dynamical RAM > 1180867.90MB
> ....
>
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