[gpaw-users] running different calculations in parallel

[Jens Jørgen Mortensen]

Den 02.06.2020 kl. 18.50 skrev Punit Kumar:
> 
> 
> On Tue, 2 Jun 2020 at 13:24, Jens Jørgen Mortensen <jjmo at dtu.dk 
> <mailto:jjmo at dtu.dk>> wrote:
> 
>     On 5/30/20 1:43 PM, Punit Kumar wrote:
>      > Hi Jens

...

>     Do you
>      > have any idea why it produces only one log file in spite of the fact
>      > that *"% j " *is mentioned in the above line of code in order to
>      > generate four different log files?
> 
>     No, I don't understand that.  I get four log-files.
> 
>     Jens Jørgen
> 
> Thanks for the reply. I'm still getting only one log file and unable to 
> figure out where I'm doing it wrong. The gpaw version I'm currently 
> using is 1.2.0.

OK, it's very likely that this is due to a bug that has been fixed by 
now.  Try with latest versions of GPAW and ASE (20.1.0 and 3.19.1).

Jens Jørgen

> Punit
> 
>      >     traj = Trajectory('H_ads_%d.traj' % j, 'w', images[i],
>      >     master=(comm.rank
>      >     == 0))
>      >
>      >     qn.attach(traj)
>      >     qn.run(fmax=0.5)
>      >
>      >     Jens Jørgen
>      >
>      >      > *f/rom ase.io <http://ase.io> <http://ase.io>
>     <http://ase.io> import read, Trajectory
>      >      > from ase.optimize import *
>      >      > from ase.parallel import rank, size
>      >      > from ase.visualize import view
>      >      > from gpaw import GPAW, PW, Mixer, FermiDirac, Davidson, mpi
>      >      >
>      >      > bands = -60
>      >      >
>      >      > images = read('initial.traj at -4:')/*
>      >      > /*
>      >      > n = size // 4      # number of cpu's per image
>      >      > j = 1 + rank // n  # my image number
>      >      > assert 4 * n == size*/
>      >      > /*
>      >      > for i in range(len(images)):
>      >      >      ranks = range(i * n, (i+1) * n)
>      >      >      print(i,ranks)
>      >      >      comm = mpi.world.new_communicator(ranks)
>      >      >      calc =
>     GPAW(mode=PW(340),xc='RPBE',spinpol=False,kpts=(6, 6,
>      >      > 1),maxiter=1000,
>      >      >
>      >     nbands=bands,mixer=Mixer(beta=0.05,nmaxold=5,weight=50),
>      >      >                 
>     eigensolver='rmm-diis',symmetry={'point_group':
>      >     False},
>      >      >
>      >      >
>     occupations=FermiDirac(0.1),txt='H_ads_%d.txt'%j,communicator=comm)
>      >      >      images[i].set_calculator(calc)
>      >      >
>      >      > qn = BFGS(images[i],logfile='opt%d.log' % j)
>      >      >
>      >      > traj = Trajectory('H_ads_%d.traj' % j, 'w', images[j],
>      >     master=(rank % n
>      >      > == 0))
>      >      >
>      >      > qn.attach(traj)
>      >      > qn.run(fmax=0.5)
>      >      > #view(slab)*/
>      >      >
>      >      > After running the calculation I'm not able to get different
>      >     outputs and
>      >      > trajectories. Since it is the first time I'm trying something
>      >     like this
>      >      > maybe I have made errors in my code. Can someone help me
>     out to
>      >     resolve
>      >      > my problem? Any help or suggestion is highly appreciated.
>      >      >
>      >      > Thank you
>      >      > Punit
>      >      >
>      >      > _______________________________________________
>      >      > gpaw-users mailing list
>      >      > gpaw-users at listserv.fysik.dtu.dk
>     <mailto:gpaw-users at listserv.fysik.dtu.dk>
>      >     <mailto:gpaw-users at listserv.fysik.dtu.dk
>     <mailto:gpaw-users at listserv.fysik.dtu.dk>>
>      >      > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>      >      >
>      >
>