[Pw_forum] problems computing cholesky decomposition
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Fri Oct 24 17:18:54 CEST 2008
On Fri, 24 Oct 2008, Carl R LeBlond wrote:
hello carl,
CL> Hello - I've seem to run into this cholesky error. I've attached my
CL> input file below which when run on a Cray XT3 MPP gives the following
CL> error (pasted below). I've tried a number of suggestions I found on
there are a number of details missing to have a full assessment of
the situation. how did you compile the code (compilers, libraries)
and which version or Q-E?
i remember that some versions of ACML have problems and also
PGI is not exactly known as a reliable compiler...
i presume you are running on the PSC machine, right?
they have multiple compiler versions and ACLM versions
selectable as "modules". their defaults are usually
overly conservative. :-(
CL> this forum, however none of them seem to work in my case. Even
CL> switching from davidson to cg did not alleviate the problem. The
CL> problem began to appear after I increased my k points from 4 4 1 1 1 1
CL> too 8 8 8 1 1 1. Any help would be greatly appreciated. Probably
CL> something blatantly obvious to a seasoned veteran.
i made a check on a different machine, and your input runs
fine for me, so it is not an intrinsic problem of the input
or the code, but more likely related to libraries and compiler.
you may want to check out using disk_io='none' and
wf_collect=.true. for optimal use of resources.
also it looks as if you don't take advantage of the
-npools flag. which should help speeding up things
even more. the G-space parallelization is far less
efficient than parallelizing over k-space (and you
have a lot of k-points to parallelize over).
cheers,
axel.
CL> thanks much!
CL> Carl
CL>
CL> Carl LeBlond
CL> Assistant Professor of Chemistry
CL> Indiana University of PA
CL> Indiana, PA 15705
CL>
CL>
CL>
CL> ......
CL> G cutoff = 320.4806 ( 961271 G-vectors) FFT grid:
CL> (108,108,240)
CL> G cutoff = 160.2403 ( 339703 G-vectors) smooth grid: ( 72,
CL> 72,180)
CL>
CL> Largest allocated arrays est. size (Mb) dimensions
CL> Kohn-Sham Wavefunctions 7.00 Mb ( 5331, 86)
CL> NL pseudopotentials 31.24 Mb ( 5331, 384)
CL> Each V/rho on FFT grid 5.34 Mb ( 349920)
CL> Each G-vector array 0.92 Mb ( 120159)
CL> G-vector shells 0.88 Mb ( 115730)
CL> Largest temporary arrays est. size (Mb) dimensions
CL> Auxiliary wavefunctions 55.97 Mb ( 5331, 688)
CL> Each subspace H/S matrix 7.22 Mb ( 688, 688)
CL> Each <psi_i|beta_j> matrix 0.50 Mb ( 384, 86)
CL> Arrays for rho mixing 42.71 Mb ( 349920, 8)
CL>
CL> Initial potential from superposition of free atoms
CL>
CL> starting charge 143.87569, renormalised to 144.00000
CL>
CL> negative rho (up, down): 0.750E-04 0.000E+00
CL> Starting wfc are 192 atomic wfcs
CL>
CL> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CL> from pzpotrf : error # 49
CL> problems computing cholesky decomposition
CL> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CL>
CL> stopping ...
CL>
CL>
CL>
CL>
CL>
CL>
CL> ####
CL> &CONTROL
CL> title = 'CH4 + Al(111)' ,
CL> calculation = 'relax' ,
CL> pseudo_dir = '/usr/users/8/leblond/pseudo/',
CL> outdir = '/scratcha/leblond/' ,
CL> prefix = 'Al111' ,
CL> disk_io = 'default' ,
CL> verbosity = 'default' ,
CL> tprnfor = .true. ,
CL> nstep = 200 ,
CL> /
CL> &SYSTEM
CL> ibrav = 0,
CL> celldm(1) = 7.65339026,
CL> nat = 48,
CL> ntyp = 1,
CL> ecutwfc = 27.0000000000 ,
CL> ecutrho = 216.0000000000 ,
CL> nosym = .true. ,
CL> occupations = 'smearing' ,
CL> degauss = 0.03 ,
CL> smearing = 'methfessel-paxton' ,
CL> /
CL> &ELECTRONS
CL> electron_maxstep = 100,
CL> conv_thr = 1.0e-08 ,
CL> startingpot = 'atomic' ,
CL> startingwfc = 'atomic' ,
CL> mixing_mode = 'local-TF' ,
CL> mixing_beta = 0.300000000 ,
CL> mixing_ndim = 8,
CL> diagonalization = 'david' ,
CL> diago_david_ndim = 8,
CL> /
CL> &IONS
CL> ion_dynamics = 'damp' ,
CL> trust_radius_max = 0.8D0 ,
CL> trust_radius_ini = 0.5D0 ,
CL> /
CL> CELL_PARAMETERS hexagonal
CL> 2.8284271 0.0000000 0.0000000
CL> 1.4142136 2.4494897 0.0000000
CL> 2.8284271 0.8164966 -5.7735027
CL> ATOMIC_SPECIES
CL> Al 26.9815 Al.pbe-rrkj.UPF
CL> ATOMIC_POSITIONS angstrom
CL> Al 0.000000000000000 0.000000000000000
CL> 0.000000000000000 0 0 0
CL> Al 2.863782463805517 0.000000000000000
CL> 0.000000000000000 0 0 0
CL> Al 5.727564927611034 0.000000000000000
CL> 0.000000000000000 0 0 0
CL> Al 8.591347391416551 0.000000000000000
CL> 0.000000000000000 0 0 0
CL> Al 1.431891231902759 2.480108364567967
CL> 0.000000000000000 0 0 0
CL> Al 4.295673695708276 2.480108364567967
CL> 0.000000000000000 0 0 0
CL> Al 7.159456159513793 2.480108364567967
CL> 0.000000000000000 0 0 0
CL> Al 10.023238623319310 2.480108364567967
CL> 0.000000000000000 0 0 0
CL> Al 2.863782463805517 4.960216729135935
CL> 0.000000000000000 0 0 0
CL> Al 5.727564927611034 4.960216729135935
CL> 0.000000000000000 0 0 0
CL> Al 8.591347391416551 4.960216729135935
CL> 0.000000000000000 0 0 0
CL> Al 11.455129855222069 4.960216729135935
CL> 0.000000000000000 0 0 0
CL> Al 4.295673695708276 7.440325093703902
CL> 0.000000000000000 0 0 0
CL> Al 7.159456159513793 7.440325093703902
CL> 0.000000000000000 0 0 0
CL> Al 10.023238623319310 7.440325093703902
CL> 0.000000000000000 0 0 0
CL> Al 12.887021087124827 7.440325093703902
CL> 0.000000000000000 0 0 0
CL> Al 1.431891231902759 0.826702788189322
CL> -2.338268590217984 0 0 0
CL> Al 4.295673695708276 0.826702788189322
CL> -2.338268590217984 0 0 0
CL> Al 7.159456159513793 0.826702788189322
CL> -2.338268590217984 0 0 0
CL> Al 10.023238623319310 0.826702788189322
CL> -2.338268590217984 0 0 0
CL> Al 2.863782463805517 3.306811152757290
CL> -2.338268590217984 0 0 0
CL> Al 5.727564927611034 3.306811152757290
CL> -2.338268590217984 0 0 0
CL> Al 8.591347391416551 3.306811152757290
CL> -2.338268590217984 0 0 0
CL> Al 11.455129855222069 3.306811152757290
CL> -2.338268590217984 0 0 0
CL> Al 4.295673695708276 5.786919517325257
CL> -2.338268590217984 0 0 0
CL> Al 7.159456159513793 5.786919517325257
CL> -2.338268590217984 0 0 0
CL> Al 10.023238623319310 5.786919517325257
CL> -2.338268590217984 0 0 0
CL> Al 12.887021087124827 5.786919517325257
CL> -2.338268590217984 0 0 0
CL> Al 5.727564927611034 8.267027881893224
CL> -2.338268590217984 0 0 0
CL> Al 8.591347391416551 8.267027881893224
CL> -2.338268590217984 0 0 0
CL> Al 11.455129855222069 8.267027881893224
CL> -2.338268590217984 0 0 0
CL> Al 14.318912319027586 8.267027881893224
CL> -2.338268590217984 0 0 0
CL> Al 2.863782463805517 1.653405576378645
CL> -4.676537180435969 1 1 1
CL> Al 5.727564927611034 1.653405576378645
CL> -4.676537180435969 1 1 1
CL> Al 8.591347391416551 1.653405576378645
CL> -4.676537180435969 1 1 1
CL> Al 11.455129855222069 1.653405576378645
CL> -4.676537180435969 1 1 1
CL> Al 4.295673695708276 4.133513940946612
CL> -4.676537180435969 1 1 1
CL> Al 7.159456159513793 4.133513940946612
CL> -4.676537180435969 1 1 1
CL> Al 10.023238623319310 4.133513940946612
CL> -4.676537180435969 1 1 1
CL> Al 12.887021087124827 4.133513940946612
CL> -4.676537180435969 1 1 1
CL> Al 5.727564927611034 6.613622305514579
CL> -4.676537180435969 1 1 1
CL> Al 8.591347391416551 6.613622305514579
CL> -4.676537180435969 1 1 1
CL> Al 11.455129855222069 6.613622305514579
CL> -4.676537180435969 1 1 1
CL> Al 14.318912319027586 6.613622305514579
CL> -4.676537180435969 1 1 1
CL> Al 7.159456159513793 9.093730670082547
CL> -4.676537180435969 1 1 1
CL> Al 10.023238623319310 9.093730670082547
CL> -4.676537180435969 1 1 1
CL> Al 12.887021087124827 9.093730670082547
CL> -4.676537180435969 1 1 1
CL> Al 15.750803550930344 9.093730670082547
CL> -4.676537180435969 1 1 1
CL> K_POINTS automatic
CL> 8 8 8 1 1 1
CL> ######
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--
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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