In the main branch (sctk.x v6.7), it is possible to specify k-point and band parallelization with sctk.x.
Here i use 16 mpi processes, 4 groups of k-point and 4 groups of bands for the Al example. It can run with sctk.x v6.7,
However, in the develop branch (sctk 7.2), it would not run.
Is band parallelization disabled or changed in sctk.x v7.2?
Program SCTK v.6.7GPU starts on 21May2024 at 0:15:16
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 16 processor cores
Number of MPI processes: 16
Threads/MPI process: 1
MPI processes distributed on 1 nodes
K-points division: npool = 4
band groups division: nbgrp = 4
git hash : 10e0a5ee9318627f72d1a1858850d2a8ac1a75b0
Reading xml data from directory:
./pwscf.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 16 processor cores
Number of MPI processes: 16
Threads/MPI process: 1
MPI processes distributed on 1 nodes
K-points division: npool = 4
band groups division: nbgrp = 4
231384 MiB available memory on the printing compute node when the environment starts
git hash : 0e8d566581ed04f1368c9dfd78dadffce10d7565
Error in routine sctk_main (4):
npool(-nk) times band-group(-nb) must equal to the number of processes.
stopping ...
In the main branch (sctk.x v6.7), it is possible to specify k-point and band parallelization with sctk.x. Here i use 16 mpi processes, 4 groups of k-point and 4 groups of bands for the Al example. It can run with sctk.x v6.7, However, in the develop branch (sctk 7.2), it would not run. Is band parallelization disabled or changed in sctk.x v7.2?
fail in the develop version