[Pw_forum] parallelization issue
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Oct 15 11:35:34 CEST 2004
Dear Giacomo,
Please pay attention to your cell choice. You used
ibrav=14, but with cosines = 0 and celldm(2,3)=1. So,
your system is cubic.
Bests,
Eyvaz.
--- Giacomo Saielli <giacomo.saielli at unipd.it> wrote:
> Dear developers,
> I wonder if the comments of paragraph 7.4 of
> espresso manual v 2.1,
> parallelization issue of pw.x, apply also for the
> cp.x module.
> This is because I found the md simulations of my
> system with cp.x to be
> not as fast as I need it.
> I have a system made of 242 atoms, 137 of which are
> protons, the rest
> C, N, O. This is the relevant input section (I use
> Vanderbilt PPs):
>
> &system
> ibrav = 14,
>
> celldm(1) = 27.5945666,
> celldm(2) = 1.0,
> celldm(3) = 1.0,
> celldm(4) = 0.0,
> celldm(5) = 0.0,
> celldm(6) = 0.0,
> nat = 242,
> ntyp = 4,
> nbnd = 316,
> nelec = 632,
> ecutwfc = 30.0,
> ecutrho = 180.0,
> nr1b= 10, nr2b = 10, nr3b = 10,
> xc_type = 'PBE',
> /
> &electrons
> emass = 400.d0,
> emass_cutoff = 2.5d0,
> orthogonalization = 'ortho',
> ortho_eps = 5.d-8,
> ortho_max = 15,
> electron_dynamics = 'verlet',
> ! electron_damping = 0.4,
> ! electron_velocities = 'zero',
> electron_temperature = 'not_controlled',
> /
> &ions
> ion_dynamics = 'verlet',
> ! ion_velocities = 'zero',
> ion_temperature = 'nose',
> fnosep = 60.0,
> tempw = 300.0,
> /
>
> A test CPMD run with cp.x takes about 50 hours of
> total cpu (16 procs on IBM SP4 at CINECA, all PE of
> the same node) for 100 steps, that is about 15 fs
> (dt is 6 a.u. about 0.145 fs). This makes inpossible
> to run the simulation for some tens of picoseconds
> as I would like, since it would take something of
> the order of 10^5 cpu hours.
>
> The question is if this numbers sounds correct to
> you, for this system size, so that the only chance
> is to build a smaller system, or if there is space
> for improvement playing with the choice of kpoints
> grid and other grids as mentioned in the Espresso
> manual,concerning pw.x.
>
> Here I attach the beginning of the output file
>
> thank you very much
> best wishes
> Giacomo
>
>
************************************************************************
> ****
> ****
> **** CPV: variable-cell Car-Parrinello molecular
> dynamics ****
> **** using ultrasoft Vanderbilt pseudopotentials -
> v.2.1 ****
> ****
> ****
>
************************************************************************
>
> Parallel version (MPI)
> Number of processors in use: 16
> Warning: card &CELL ignored
> Warning: card CELL_DYNAMICS = 'NONE', ignored
> Warning: card CELL_VELOCITIES = 'ZERO', ignored
> Warning: card PRESS = 0.0D0, ignored
> Warning: card WMASS = 70000.0D0 ignored
> Warning: card / ignored
> reading ppot for species # 1 from file
>
/scratch/padpdb42/saielli/PWSCF/TMA/CP/O.pbe-van_bm.UPF
> reading ppot for species # 2 from file
>
/scratch/padpdb42/saielli/PWSCF/TMA/CP/N.pbe-van_bm.UPF
> reading ppot for species # 3 from file
>
/scratch/padpdb42/saielli/PWSCF/TMA/CP/C.pbe-van_bm.UPF
> reading ppot for species # 4 from file
>
/scratch/padpdb42/saielli/PWSCF/TMA/CP/H.pbe-van_bm.UPF
> wmass (calculated) = 233945.31
>
>
>
> nbeg= 1 nomore= 100 iprint= 2
> reads from 51 writes on 51
> time step = 6.0000
>
> parameters for electron dynamics:
> emass= 400.00 emaec= 2.50ry
> orthog. with lagrange multipliers: eps= 0.50E-07
> max= 15
> verlet algorithm for electron dynamics
> with friction frice = 0.0000 , grease = 1.0000
>
>
> ions are allowed to move
> ion dynamics with fricp = 0.0000 and greasp =
> 1.0000
> ion dynamics with nose` temp. control:
> temperature required= 300.00000(kelvin) nose` mass
> = 16599.975
>
>
> internal stress tensor calculated
> cell parameters are not allowed to move
>
>
> iprsta = 1
>
> unit vectors of full simulation cell
> in real space: in
> reciprocal space:
> 27.5946 0.0000 0.0000 1.0000
> 0.0000 0.0000
> 0.0000 27.5946 0.0000 0.0000
> 1.0000 0.0000
> 0.0000 0.0000 27.5946 0.0000
> 0.0000 1.0000
> Proc planes cols G planes cols G
> columns G
> (dense grid) (smooth grid) (wavefct
> grid)
> 1 8 680 53548 7 456 29172 114
> 3634
> 2 8 680 53548 7 456 29172 114
> 3634
> 3 8 680 53548 7 456 29172 114
> 3630
> 4 8 680 53548 7 456 29152 114
> 3630
> 5 8 681 53549 7 455 29151 113
> 3629
> 6 8 680 53548 7 456 29168 114
> 3630
> 7 8 682 53554 7 456 29132 114
> 3630
> 8 8 682 53554 7 456 29132 114
> 3630
> 9 7 682 53554 7 454 29126 112
> 3628
> 10 7 682 53554 7 454 29118 112
> 3628
> 11 7 682 53554 7 454 29126 112
> 3628
> 12 7 682 53550 7 456 29160 116
> 3632
> 13 7 682 53550 7 456 29148 112
> 3628
> 14 7 682 53550 7 456 29156 112
> 3628
> 15 7 682 53550 6 456 29168 112
> 3628
> 16 7 682 53550 6 456 29164 114
> 3630
> 0 120 10901 856809 110 7289 466417 1813
> 58077
>
> ggen: # of g vectors < gcut ng= 26774
> ggen: # of g vectors < gcuts ngs= 14586
> ggen: # of g vectors < gcutw ngw= 1817
> ggen: # of g shells < gcut ngl= 2655
>
>
> unit vectors of box grid cell
> in real space: in
> reciprocal space:
> 2.2995 0.0000 0.0000 1.0000
> 0.0000 0.0000
> 0.0000 2.2995 0.0000 0.0000
> 1.0000 0.0000
> 0.0000 0.0000 2.2995 0.0000
> 0.0000 1.0000
>
> ggenb: # of gb vectors < gcutb ngb = 243
> ggenb: # of gb shells < gcutb ngbl= 22
> initialization
>
> ibrav= 14 alat= 27.595 omega=21012.1616
> gcut= 3471.84 gcuts= 2314.56 gcutw= 578.64
> k-points: nkpt= 1
>
> meshes:
>
=== message truncated ===
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