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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
