[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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