[Pw_forum] structural relaxation with espresso 2.1.2 in parallel

[Konstantin Kudin]

 Dear Matteo,

 This is a known issue. See this link for details:

http://www.democritos.it/pipermail/pw_forum/2005-January/001923.html

 Kostya

--- Matteo Cococcioni <matteoc at MIT.EDU> wrote:

> 
> Dear pwscf users
> 
> in our lab we have found some problems in doing structural relaxation
> with the
> latest version of the espresso package (2.1.2). We find that, using
> bfgs (or
> old-bfgs) algorithm, the structural optimization sistematically stops
> after the
> second ionic step. The process doesn't crash but freezes without any
> error
> message, after writing:
> 
>      NEW-OLD atomic charge density approx. for the potential
>                                                               
> We are compiling the code with the latest intel compiler
> (ifc_8.1.023) and using
> the lam mpi parallel environment (lam 7.0.6 compiled with icc_8.1.026
> besides
> the above fortran compiler).
> 
> The problem only appears in parallel jobs and seems to be somehow
> related to the
> architecture of the machine. In fact it only shows up if we run the
> job on more
> than one node. On the contrary, if we run a parallel job on the two
> proc of a
> dual xeon for instance, the problem doesn't appear.
> 
> We have tried to increase the parameter mp_msgsiz_max in the
> Modules/mp.f90
> routine as suggested few days ago by Paul Tangney and Paolo
> Giannozzi, but it
> didn't solve the problem. Actually the problem seems to be unrelated
> to the
> size of the system: we tried with very small ones (as the one whose
> input is
> attached below) and we had the same situation.
> 
> We thought it could be a problem related to the use of several local
> disks on
> different machines, but using a shared directory as outdir didn't
> help. 
> 
> Does anyone have any idea to solve this problem?
> 
> Many thanks in advance for any help.
> 
> Best regards,
> 
> Matteo
> 
>                   
> 
> %%%%%%%%%%%%%%%%%%%%%% Input file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  &control
>     calculation = 'relax'
>     restart_mode='from_scratch'
>     nstep=20
>     iprint=10
>     outdir='./'
>     pseudo_dir = './'
>  /
>  &system
>     ibrav=  8
>     celldm(1) = 4.0d0
>     celldm(2) = 1.0d0
>     celldm(3) = 2.0d0
>     nat=  2
>     ntyp= 2
>     nelec=10
>     nbnd=10
>     nspin = 2
>     ecutwfc =25.0
>     ecutrho =200.0
>     occupations = 'smearing'
>     degauss=0.0024
>     xc_type = 'PBE'
>     starting_magnetization(1)=0.0
>  /
>  &electrons
>     electron_maxstep = 200
>     mixing_beta = 0.3
>     conv_thr =  1.0d-8
>  /
>  &ions
>  /
> ATOMIC_SPECIES
>  C 12.0107d0 CUSPBE.RRKJ3
>  O 15.9994d0 O.PBE.US.RRKJ3
> ATOMIC_POSITIONS {bohr}
>   C  2.0 2.0 2.0  1 1 1
>   O  2.0 2.0 5.0  1 1 1
> K_POINTS {automatic}
> 1 1 1 0 0 0
> 
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> 



		
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