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- From: Zeila Zanolli <zeila.zanolli@uclouvain.be>
- To: forum@abinit.org
- Subject: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization
- Date: Tue, 12 Jan 2010 13:32:31 +0100
Dear all, I'm trying my luck with the relaxation of a ~60 atoms molecule with abinit with PAW. I've set-up a calculation in serial mode and one in parallel mode, using the band/fft parallelization. However, the parallel calculation is taking the same time as the serial one, as you can see here: serial: 63 broyden steps in 41 hours 7 cpus: 64 broyden steps in 40 hours I've set the parallel flags using the paral_kgp = -n I have also have a spin-polarized system and in this case the parallel calculation was not proceeding at all: the calculation stopped at the broyden step 0, after the 3^rd iteration. The serial calculation for the same spin-pol system is, instead, proceeding without problems (ok - it is just extremely slow: 19 broyden steps in ~ 40 hours). Here are my input files: #--------------- for the parallel calculation --------------------- paral_kgb 1 npkpt 1 npband 7 npfft 1 bandpp 4 nband 112 wfoptalg 4 nloalg 4 fftalg 401 intxc 0 fft_opt_lob 2 #-------------- the following is the same in the parallel and serial calculation ------ kptopt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0 0 0 ntime 1000 tolmxf 1.e-5 ionmov 2 tolrff 1.e-2 ixc 1 ecut 20 pawecutdg 40 nstep 100 diemac 1 Same input for the spin-polarized case, just with the 'spin' variables in addition: nsppol 2 and initialization of the spin. Any help is appreciated! Thanks, Zeila --------------------------------------------------------------------------------------------- Dr. Zeila Zanolli Université Catholique de Louvain (UCL) Unité Physico-Chimie et de Physique des Matériaux (PCPM) Place Croix du Sud, 1 (Boltzmann) B-1348 Louvain-la-Neuve, Belgium Phone: +32 (0)10 47 3501 Mobile: +32 (0)487 556699 Fax: +32 (0)10 47 3452 e-mail: zeila.zanolli@uclouvain.be --------------------------------------------------------------------------------------------- |
- [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Zeila Zanolli, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, TORRENT Marc, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, BOTTIN Francois, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Zeila Zanolli, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Zeila Zanolli, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, BOTTIN Francois, 01/14/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Zeila Zanolli, 01/16/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, BOTTIN Francois, 01/14/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Zeila Zanolli, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Zeila Zanolli, 01/12/2010
- Re: [abinit-forum] efficiency of PAW (and spin) bands/FFT parallelization, Emmanuel Arras, 01/12/2010
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