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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140326/87a5576e/attachment.html
