[Pw_forum] Problem with PWCOND
Alex Smogunov
asmogunov at gmail.com
Wed Mar 26 17:11:38 CET 2014
Dear Vladislav.
The first problem has been fixed some time ago, try to take
more recent (or CVS) version ...
regards,
Alexander
2014-03-26 17:01 GMT+01:00 vborisov <vborisov at mpi-halle.mpg.de>:
> Dear all,
>
> I noticed a problem while using the PWCOND code for calculating
> the transmission for more than one k-point within the two-dimensional
> BZ.
> Whereas there is no problem with the conductance calculation for
> a single k-point, the following error message appears once I provide
> a list with n>=2 points in the input file for conductance calculation.
> It is shown below on a standard example for an Al nanowire (same
> behavior
> also observed for different systems):
>
>
> forrtl: severe (151): allocatable array is already allocated
> Image PC Routine Line
> Source
> pwcond.x 0000000000BEC50D Unknown Unknown
> Unknown
> pwcond.x 0000000000BEB015 Unknown Unknown
> Unknown
> pwcond.x 0000000000B866D0 Unknown Unknown
> Unknown
> pwcond.x 0000000000B1EDCF Unknown Unknown
> Unknown
> pwcond.x 0000000000B5D7CB Unknown Unknown
> Unknown
> pwcond.x 000000000047E8C4 init_gper_.A 72
> init_gper.f90
> pwcond.x 000000000045CAB9 do_cond_.A 462
> do_cond.f90
> pwcond.x 000000000045388A MAIN__ 22
> condmain.f90
> pwcond.x 0000000000437FDC Unknown Unknown
> Unknown
> libc.so.6 00002B17BB725CDD Unknown Unknown
> Unknown
> pwcond.x 0000000000437ED9 Unknown Unknown
> Unknown
> forrtl: severe (151): allocatable array is already allocated
> Image PC Routine Line
> Source
> pwcond.x 0000000000BEC50D Unknown Unknown
> Unknown
> pwcond.x 0000000000BEB015 Unknown Unknown
> Unknown
> pwcond.x 0000000000B866D0 Unknown Unknown
> Unknown
> pwcond.x 0000000000B1EDCF Unknown Unknown
> Unknown
> pwcond.x 0000000000B5D7CB Unknown Unknown
> Unknown
> pwcond.x 000000000047E8C4 init_gper_.A 72
> init_gper.f90
> pwcond.x 000000000045CAB9 do_cond_.A 462
> do_cond.f90
> pwcond.x 000000000045388A MAIN__ 22
> condmain.f90
> pwcond.x 0000000000437FDC Unknown Unknown
> Unknown
> libc.so.6 00002B76A0D2CCDD Unknown Unknown
> Unknown
> pwcond.x 0000000000437ED9 Unknown Unknown
> Unknown
> --------------------------------------------------------------------------
> mpirun has exited due to process rank 1 with PID 17595 on
> node node327.cruncher exiting without calling "finalize". This may
> have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
> --------------------------------------------------------------------------
>
> The input for PWSCF:
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = '/scratch/fhgfs/vladislav/espresso-5.0.2/pseudo/',
> outdir='/scratch/fhgfs/vladislav/espresso-5.0.2/tmp/test/',
> prefix='al'
> /
> &system
> ibrav = 6,
> celldm(1) =5.3,
> celldm(3) =1.414,
> nat= 2,
> ntyp= 1,
> ecutwfc = 15.0,
> occupations='smearing',
> smearing='methfessel-paxton',
> degauss=0.01
> /
> &electrons
> conv_thr = 1.0e-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0. 0. 0.0
> Al 0.5 0.5 0.707
> K_POINTS (automatic)
> 4 4 4 1 1 1
>
>
> The input for PWCOND:
>
> &inputcond
> outdir='/scratch/fhgfs/vladislav/espresso-5.0.2/tmp/test/',
> prefixl='al'
> prefixs='al'
> tran_file ='trans.al.Ef'
> ikind = 1
> iofspin = 1
> energy0 = 0.00d0
> denergy = -0.01d0
> ewind = 1.d0
> epsproj = 1.d-3
> delgep = 1.d-12
> cutplot = 3.d0
> nz1 = 22
> &
> 2
> 0.0 0.0 0.5
> 0.5 0.5 0.5
> 1
>
> ************************************************************
> ************************************************************
>
> The calculation stops after the first k-point and gives
> the aforementioned message. Has anyone encountered the same problem
> and possibly know how to solve it?
>
> Another issue is related to the use of a distributed network
> filesystem. The problem is a heavy workload noticed in our
> filesystem that leads to performance problems on our high-performance
> cluster. In particular, the meta servers report a very high work
> request. This isn't observed using any other code. Exemplarily,
> below there is the time report of PWCOND during one of such runs:
>
> PWCOND : 0h18m CPU 5h19m WALL
>
> init : 432.25s CPU 18519.07s WALL ( 1 calls)
> poten : 0.49s CPU 0.52s WALL ( 2 calls)
> local : 49.24s CPU 51.44s WALL ( 1 calls)
>
> scatter_forw : 598.01s CPU 599.04s WALL ( 2 calls)
>
> compbs : 12.88s CPU 12.89s WALL ( 1 calls)
> compbs_2 : 10.84s CPU 10.84s WALL ( 1 calls)
>
> Notice the large difference between the CPU and the WALL times
> for the init subroutine. This was observed during the parallel
> execution with different number of processors both for 5.0.1 and
> 5.0.2 versions, and on different architectures using OPENMPI
> environment.
>
> I would very much appreciate any help with these matters.
>
> With kind regards,
> Vladislav Borisov
>
>
> Max Planck Institute of Microstructure Physics
> Weinberg 2, 06120, Halle (Saale), Germany
> Tel No: +49 345 5525448
> Fax No: +49 345 5525446
> Email: vborisov at mpi-halle.mpg.de
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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