On 5/10/24 08:58, Antonio Cammarata via users wrote:
pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out
too many processors for linear-algebra parallelization. 1000 Si atoms =
2000 bands (assuming an insulator with no spin polarization). Use a few
tens of processors at most
"some processors have no G-vectors for symmetrization".
which sounds strange to me: with the Gamma point symmetrization is not
even needed
Dense grid: 30754065 G-vectors FFT dimensions: ( 400, 400, 400)
This is what a 256-atom Si supercell with 30 Ry cutoff yields:
Dense grid: 825897 G-vectors FFT dimensions: ( 162, 162, 162)
I guess you may reduce the size of your supercell
Paolo
Dynamical RAM for wfc: 153.50 MB
Dynamical RAM for wfc (w. buffer): 153.50 MB
Dynamical RAM for str. fact: 0.61 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1374.66 MB
Dynamical RAM for qrad: 0.87 MB
Dynamical RAM for rho,v,vnew: 5.50 MB
Dynamical RAM for rhoin: 1.83 MB
Dynamical RAM for rho*nmix: 9.78 MB
Dynamical RAM for G-vectors: 2.60 MB
Dynamical RAM for h,s,v(r/c): 0.25 MB
Dynamical RAM for <psi|beta>: 552.06 MB
Dynamical RAM for wfcinit/wfcrot: 977.20 MB
Estimated static dynamical RAM per process > 1.51 GB
Estimated max dynamical RAM per process > 2.47 GB
Estimated total dynamical RAM > 1900.41 GB
I managed to run the simulation with 512 atoms, cg diagonalization and 3
nodes on the same machine with command line
pw.x -nk 1 -nt 1 -nd 484 -inp qe.in > qe.out
Please, do you have any suggestion on how to set optimal parallelization
parameters to avoid the memory issue and run the calculation? I am also
planning to run simulations on nanoclusters with more than 1000 atoms.
Thanks a lot in advance for your kind help.
Antonio
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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