Dear all,
I have a silicon nanocluster with 1000 atoms with 1 1 1 k-mesh (only
Gamma point). I cannot manage to run the calculation due to memory
issue. I use a computational cluster with 128 core/node and 200 GB RAM
per node. I am using PWSCF v.7.3. In the input I set ecutwfc= 29 and cg
diagonalization to save memory. According to
https://www.quantum-espresso.org/Doc/user_guide/node20.html
I tried several command line parameters, the last being
pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out
for a run on 6 nodes. I tried up to 12 nodes but after 7 nodes I get the
warning message "some processors have no G-vectors for symmetrization".
Here some info that may be relevant for the issue
Dense grid: 30754065 G-vectors FFT dimensions: ( 400, 400, 400)
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
--
_______________________________________________
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax: +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResercherID: A-4883-2014
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