[Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg

Sat Jan 19 13:44:05 CET 2013

Dear QE community,

I've built 5.0.1 version and checked it works good on simple (small) 
cases like solid H2O2 optimization.

But than I tried to re-run older calculation with dithioamide of 
1,3-benzenedicarboxylic acid (80 atoms in unit cell) which successufully 
had run on 4.3.2 version, and got the following:

============================================================================================================
      per-process dynamical memory:  1004.6 Mb

      Self-consistent Calculation

      iteration #  1     ecut=    80.00 Ry     beta=0.70
      Davidson diagonalization with overlap
      ethr =  1.00E-02,  avg # of iterations =  2.0

      total cpu time spent up to now is      369.0 secs

      total energy              =    -719.76545197 Ry
      Harris-Foulkes estimate   =    -727.66856314 Ry
      estimated scf accuracy <      11.99096252 Ry

      iteration #  2     ecut=    80.00 Ry     beta=0.70
      Davidson diagonalization with overlap

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine  cegterg (5014):
       cannot allocate spsi
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
============================================================================================================

The input:

============================================================================================================
&control
     prefix='mthio_bench_80Ry',
     pseudo_dir='/home/igic402/Calculations/QE/pseudo'
     outdir = '/home/igic402/Calculations/QE/large',
  /
&system
     ibrav=  -12, A=4.2779,B=14.0489,C=14.9941,cosBC=0,cosAC=-0.09454 
,cosAB=0,
     nat=  80, ntyp= 4,
     ecutwfc = 80.0,
  /
&electrons
  /
ATOMIC_SPECIES
  H  1.00794  H.pbe-van_bm.UPF
  C  12.0107 C.pbe-van_bm.UPF
  N  14.0067 N.pbe-van_bm.UPF
  S  32.065 S.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
S 0.26905 0.35534 0.00191
C 0.7727 0.40508 0.61574
C 0.6512 0.34759 0.68773
C 0.6731 0.24877 0.68971
H 0.7663 0.2166 0.6449
C 0.5556 0.1986 0.75861
H 0.5699 0.1326 0.7597
C 0.4174 0.24538 0.82583
H 0.3410 0.2107 0.8719
C 0.3922 0.34398 0.82485
C 0.5107 0.39426 0.75566
H 0.4961 0.4603 0.7547
C 0.2476 0.39673 0.89688
N 0.1121 0.47841 0.87309
H 0.1110 0.4982 0.8188
H 0.0249 0.5119 0.9119
N 0.7712 0.36497 0.53606
H 0.7017 0.3079 0.5278
H 0.8398 0.3959 0.4924
S 0.90835 0.51583 0.63582
H 0.9751 0.0119 0.5881
S 0.09165 0.01583 0.86418
H 0.1602 0.8959 0.0076
C 0.2273 0.90508 0.88426
C 0.3488 0.84759 0.81227
C 0.3269 0.74877 0.81029
H 0.2337 0.7166 0.8551
C 0.4444 0.6986 0.74139
H 0.4301 0.6326 0.7403
C 0.5826 0.74538 0.67417
H 0.6590 0.7107 0.6281
C 0.6078 0.84398 0.67515
C 0.4893 0.89426 0.74434
H 0.5039 0.9603 0.7453
C 0.7524 0.89673 0.60312
N 0.8879 0.97841 0.62691
H 0.8890 0.9982 0.6812
N 0.2288 0.86497 0.96394
H 0.2983 0.8079 0.9722
S 0.73095 0.85534 0.49809
C 0.2273 0.59492 0.38426
C 0.3488 0.65241 0.31227
C 0.3269 0.75123 0.31029
H 0.2337 0.7834 0.3551
C 0.4444 0.8014 0.24139
H 0.4301 0.8674 0.2403
C 0.5826 0.75462 0.17417
H 0.6590 0.7893 0.1281
C 0.6078 0.65602 0.17515
C 0.4893 0.60574 0.24434
H 0.5039 0.5397 0.2453
C 0.7524 0.60327 0.10312
N 0.8879 0.52159 0.12691
H 0.8890 0.5018 0.1812
H 0.9751 0.4881 0.0881
N 0.2288 0.63503 0.46394
H 0.2983 0.6921 0.4722
H 0.1602 0.6041 0.5076
S 0.09165 0.48417 0.36418
S 0.73095 0.64466 0.99809
C 0.7727 0.09492 0.11574
C 0.6512 0.15241 0.18773
C 0.6731 0.25123 0.18971
H 0.7663 0.2834 0.1449
C 0.5556 0.3014 0.25861
H 0.5699 0.3674 0.2597
C 0.4174 0.25462 0.32583
H 0.3410 0.2893 0.3719
C 0.3922 0.15602 0.32485
C 0.5107 0.10574 0.25566
H 0.4961 0.0397 0.2547
C 0.2476 0.10327 0.39688
N 0.1121 0.02159 0.37309
H 0.1110 0.0018 0.3188
N 0.7712 0.13503 0.03606
H 0.7017 0.1921 0.0278
S 0.26905 0.14466 0.50191
H 0.8398 0.1041 0.9924
H 0.0249 0.9881 0.4119
S 0.90835 0.98417 0.13582

K_POINTS automatic
  4 2 2 1 1 1
============================================================================================================

When I reduce k-point grid to gamma point only, the calculation runs 
successfully.

The problem persists when turning on/off OpenMP and CUDA; both with GNU 
(4.4.6) and Intel (13.0.1) compilers, MKL and reference BLAS.

System: Intel(R) Core(TM) i7-2600K CPU @ 3.40GHz; 4 cores; 16 Gb of RAM; 
32-bit CentOS 6.2 (PAE kernel 2.6.32-220.13.1.el6.i686).

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130119/454070da/attachment.html>