[Pw_forum] problems computing cholesky decomposition

[YY]

Dear All,

I meet a "problems computing cholesky decomposition" problem while doing the
parallel calculations.  I checked the archives of this mailing list and
din't find a proper solution.  So I write here for further help.

I am doing the relaxation/scf calculation. When I submitted the job  on a
blue-gene machine with " -np 512 -npool 2" , it works but too slow (1000 sec
per electron step).  So I tried a higher level parallel calculation with
"-np 512 -npool 2 -ntg 4 -ndiag 16", and it gave a CRASH report as:
      from  pdpotrf  : error #        23
      problems computing cholesky decomposition

I checked the memory usage, and it is not the reason.

Here is the input file and thanks for your help!


 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/gpfs/small/STED/home/STEDzhyy/pseudo/pwscf'
    outdir='./tmp'
    prefix='pbe'
    tprnfor = .true.
    tstress = .false.
    disk_io='none'
 /
 &system
    ibrav=  0, celldm(1)=1.8897, nat=  249, ntyp= 4,
    ecutwfc =25,ecutrho=150
    occupations='smearing', smearing='gaussian', degauss=0.0072,
    nspin = 2,
    starting_magnetization(1)=0
    starting_magnetization(2)=0
    starting_magnetization(3)=0.01
    starting_magnetization(4)=0.05
 /
 &electrons
 /
CELL_PARAMETERS cubic
    17.8076000000000008  -10.2812000000000001    0.0000000000000000
     0.0000000000000000   20.5624000000000002    0.0000000000000000
     0.0000000000000000    0.0000000000000000   25.0000000000000000
ATOMIC_SPECIES
 C   12.0107    C.pbe-van_ak.UPF
 H   1.00794    H.pbe-van_ak.UPF
 N   14.007     N.pbe-van_ak.UPF
 Cu  63.546     Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {crystal}
C      0.6877770687760563  0.7285346962446679  0.5652978667315952    1 1 1

C      0.6645003128091277  0.7848711188927444  0.5642487594707469    1 1 1
***********
Cu      0.0416700000000034  0.9583299999999966  0.2518400000000014   0 0 0

Cu      0.0416700000000034  0.4583299999999966  0.2518400000000014   0 0 0

K_POINTS {gamma}


Yuyang Zhang
Nanoscale Physics and Devices Laboratory
Institute of Physics, Chinese Academy of Sciences
Beijing 100190, P. R. China
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