Hello Bang, For comparison, in my case I have been able to run a vc-relax job on 92 atoms, 48 cores in 12 hours. I am using USPP, gamma point calculation and no symmetry. This is a slab. I am using a basic command line: mpirun -np 40 pw.x < input > output.
Of course, I do not know if our computers are comparable, but it seems that your performance could be improved, probably through compilation optimization. I am using national supercomputer facility and QE was installed by a system manager, so I cannot give compilation details. I have noted a few things in your input that I (personally) would change: Energy convergence=1d-7 Force convergence=1d-4 eventually 1d-5 if you plan to compute phonons (in any case it should not be smaller than energy convergence) conv_thr=1d-8 (or smaller — 1d-9, 1d-10 -- in case of phonon calculations only) It seems that your are using USPP, so in this case I think you can reduce Ecutwfc to between 30-50, but you have to test this, and Ecutrho should be between 8 and 12 times Ecutwfc. Check also if you can reduce the number of k-points: your cell seems to be rather large. HTH Pascal Le 1 sept. 2015 à 21:18, Bang C. Huynh <[email protected]> a écrit : > Dear all, > > I am currently attempting to perform several structural relaxation > calculations on supercells that contain at least ~70 atoms (and even more, > say hundreds). My calculations are being done on a single node with 40 cores, > 2.4 GHz, Intel Xeon E5-2676v3 and 160 GiB memory (m4.10xlarge Amazon EC2). I > am just wondering if my implementation for parallelism is 'reasonable' in the > sense that the resources are fully utilised, and not in some way > underutilised or poorly distributed. I'm pretty new to this so I'm not sure > what to expect... Should I be happy with the current performance, can it be > better, or should I consider deploying more resources and is it worth it? > Currently one scf iteration takes around 5-7 minutes. Scf-convergence is > achieved after around 50 scf iterations, and I'm not sure how long it's going > to take for the vc-relax iterations to converge... > > The input file is shown below. I use this command to initiate the job: > >> mpirun -np 40 pw.x -npool 2 -ndiag 36 < skutU0.125_vc.vc2 > >> skutU0.125_vc.vc2.out >> > Thank you for your help. > > > Regards, > > -- > Bang C. Huynh > Peterhouse > University of Cambridge > CB2 1RD > The United Kingdom > > ========input======= > >> &CONTROL >> title = skutterudite-U-doped , >> calculation = 'vc-relax' , >> outdir = './' , >> wfcdir = './' , >> pseudo_dir = '../pseudo/' , >> prefix = 'skutU0.125_vc' , >> etot_conv_thr = 1.0D-5 , >> forc_conv_thr = 1.95D-6 , >> nstep = 250 , >> dt = 150 , >> / >> &SYSTEM >> ibrav = 6, >> celldm(1) = 17.06 >> celldm(3) = 2, >> nat = 66, >> ntyp = 3, >> ecutwfc = 93 , >> ecutrho = 707 , >> occupations = 'smearing' , >> starting_spin_angle = .false. , >> degauss = 0.02 , >> smearing = 'methfessel-paxton' , >> / >> &ELECTRONS >> conv_thr = 1D-10 , >> / >> &IONS >> / >> &CELL >> cell_dynamics = 'damp-w' , >> cell_dofree = 'all' , >> / >> ATOMIC_SPECIES >> Co 58.93000 Co.pz-nd-rrkjus.UPF >> Sb 121.76000 Sb.pz-bhs.UPF >> U 238.02891 U.pz-spfn-rrkjus_psl.1.0.0.UPF >> ATOMIC_POSITIONS crystal >> Co 0.250000000 0.250000000 0.125000000 0 0 0 >> Co 0.250000000 0.250000000 0.625000000 0 0 0 >> Co 0.750000000 0.750000000 0.375000000 0 0 0 >> Co 0.750000000 0.750000000 0.875000000 0 0 0 >> Co 0.750000000 0.750000000 0.125000000 0 0 0 >> Co 0.750000000 0.750000000 0.625000000 0 0 0 >> Co 0.250000000 0.250000000 0.375000000 0 0 0 >> Co 0.250000000 0.250000000 0.875000000 0 0 0 >> Co 0.750000000 0.250000000 0.375000000 0 0 0 >> Co 0.750000000 0.250000000 0.875000000 0 0 0 >> Co 0.250000000 0.750000000 0.125000000 0 0 0 >> Co 0.250000000 0.750000000 0.625000000 0 0 0 >> Co 0.250000000 0.750000000 0.375000000 0 0 0 >> Co 0.250000000 0.750000000 0.875000000 0 0 0 >> Co 0.750000000 0.250000000 0.125000000 0 0 0 >> Co 0.750000000 0.250000000 0.625000000 0 0 0 >> Sb 0.000000000 0.337592989 0.078553498 >> Sb 0.000000000 0.337592989 0.578553498 >> Sb 0.000000000 0.662407041 0.421446502 >> Sb 0.000000000 0.662407041 0.921446502 >> Sb 0.000000000 0.662407041 0.078553498 >> Sb 0.000000000 0.662407041 0.578553498 >> Sb 0.000000000 0.337592989 0.421446502 >> Sb 0.000000000 0.337592989 0.921446502 >> Sb 0.157106996 0.000000000 0.168796495 >> Sb 0.157106996 0.000000000 0.668796480 >> Sb 0.842893004 0.000000000 0.331203520 >> Sb 0.842893004 0.000000000 0.831203520 >> Sb 0.157106996 0.000000000 0.331203520 >> Sb 0.157106996 0.000000000 0.831203520 >> Sb 0.842893004 0.000000000 0.168796495 >> Sb 0.842893004 0.000000000 0.668796480 >> Sb 0.337592989 0.157106996 0.000000000 >> Sb 0.337592989 0.157106996 0.500000000 >> Sb 0.662407041 0.842893004 0.000000000 >> Sb 0.662407041 0.842893004 0.500000000 >> Sb 0.662407041 0.157106996 0.000000000 >> Sb 0.662407041 0.157106996 0.500000000 >> Sb 0.337592989 0.842893004 0.000000000 >> Sb 0.337592989 0.842893004 0.500000000 >> Sb 0.500000000 0.837592959 0.328553498 >> Sb 0.500000000 0.837592959 0.828553498 >> Sb 0.500000000 0.162407011 0.171446502 >> Sb 0.500000000 0.162407011 0.671446502 >> Sb 0.500000000 0.162407011 0.328553498 >> Sb 0.500000000 0.162407011 0.828553498 >> Sb 0.500000000 0.837592959 0.171446502 >> Sb 0.500000000 0.837592959 0.671446502 >> Sb 0.657106996 0.500000000 0.418796480 >> Sb 0.657106996 0.500000000 0.918796480 >> Sb 0.342893004 0.500000000 0.081203505 >> Sb 0.342893004 0.500000000 0.581203520 >> Sb 0.657106996 0.500000000 0.081203505 >> Sb 0.657106996 0.500000000 0.581203520 >> Sb 0.342893004 0.500000000 0.418796480 >> Sb 0.342893004 0.500000000 0.918796480 >> Sb 0.837592959 0.657106996 0.250000000 >> Sb 0.837592959 0.657106996 0.750000000 >> Sb 0.162407011 0.342893004 0.250000000 >> Sb 0.162407011 0.342893004 0.750000000 >> Sb 0.162407011 0.657106996 0.250000000 >> Sb 0.162407011 0.657106996 0.750000000 >> Sb 0.837592959 0.342893004 0.250000000 >> Sb 0.837592959 0.342893004 0.750000000 >> U 0.000000000 0.000000000 0.000000000 >> U 0.000000000 0.000000000 0.500000000 >> K_POINTS automatic >> 4 4 2 0 0 0 >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. 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