[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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CL> 

-- 
=======================================================================
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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