Yet another cp_fm_cholesky_decompose error

cavallo lcavallo... at gtempaccount.com
Tue Nov 1 00:16:00 CET 2011


Hi,
there has been a system upgrade on the HPC cluster of E7330 cpus,
where we usually run cp2k, and we have problems running cp2k on more
than 8 cores.  Basically, this is the message we got:

 
*****************************************************************************
 *** 23:42:30 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
processor ***
 *** 0  err=-300 condition FAILED at line
92                               ***
 
*****************************************************************************

 ===== Routine Calling Stack =====

            9 cp_fm_cholesky_decompose
            8 make_basis_sm
            7 calculate_first_density_matrix
            6 scf_env_initial_rho_setup
            5 init_scf_run
            4 qs_energies_scf
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K

cp2k sources just downloaded from scratch. Ifort is 11.0.083, openmpi/
intel is 1.2.8, fftw 3.3 just re-built.
If we run on 8 cores, even on different blades, the job runs
perfectly. If we try 16 cores it crashes with the above message.We
tried to switch off the preconditioner, PRECONDITIONER NONE, as
suggested in an old post, no luck. Our input is at the end of this
post.  Trying the h2o-32 input from the tests dir, the same cp2k built
crashes as well with PRECONDITIONER DEFAULT, while it runs fine with
PRECONDITIONER NONE.

Any suggestion ?  Below is the file we used to build cp2k.

------------------------------------------
cresco.popt-------------------------------------------
 CC       = cc
 CPP      =
 FC       = mpif90
 LD       = mpif90
 AR       = ar  -r

 IMKL_INC = /opt/intel/mkl/10.1.1.019/include
 FFTW3_INC= /gpor_user/usr/cavallo/Progs/FFTW3-intel-openmpi/include

 IMKL_LIB = /opt/intel/mkl/10.1.1.019/lib/em64t
 FFTW3_LIB= /gpor_user/usr/cavallo/Progs/FFTW3-intel-openmpi/lib

 DFLAGS   = -D__INTEL  -D__FFTSG  -D__parallel  -D__BLACS  -
D__SCALAPACK  -D__FFTW3
 CPPFLAGS = $(DFLAGS) -I$(IMKL_INC) -I$(FFTW3_INC)
 FCFLAGS  = $(DFLAGS) -I$(IMKL_INC) -I$(FFTW3_INC) -O3 -xW -unroll -
mtune=pentiumpro -pc64 -heap-arrays 64 -fpp -free
 LDFLAGS  = $(FCFLAGS) -I$(IMKL_INC) -L$(IMKL_LIB)
 LIBS     = -L$(IMKL_LIB) \
            -lmkl_scalapack_lp64 \
            -lmkl_blacs_openmpi_lp64 \
            -lmkl_intel_lp64 \
            -lmkl_sequential \
            -lmkl_core \
            -lguide \
            -lpthread  \
            -lmkl_intel_thread \
            -lmkl_solver_lp64 \
            -L$(FFTW3_LIB) \
            -lfftw3

 OBJECTS_ARCHITECTURE = machine_intel.o

----------------------crashing
input-----------------------------------------------

&MOTION
  &MD
    COMVEL_TOL 0.00000001
    ANGVEL_ZERO T
    ENSEMBLE NVT
    STEPS  500
    TIMESTEP 0.10
    TEMPERATURE 300.0
    TEMP_TOL 50.0
    &THERMOSTAT
       TYPE CSVR
       REGION GLOBAL
       &CSVR
         TIMECON 20
       &END CSVR
    &END THERMOSTAT
  &END MD
 &CONSTRAINT
    &FIXED_ATOMS
      LIST  1  2  3  4  5  8
      LIST 129 130 131 132 133 136
      LIST 60 61 62 63 64 67
      LIST 189 190 191 192 193 196
      LIST 159 160 161 162 163 166
      LIST  30 31 32 33 34 37
    &END FIXED_ATOMS
  &END CONSTRAINT
  &PRINT
    &TRAJECTORY
      ADD_LAST NUMERIC
      &EACH
        MD 10
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      ADD_LAST NUMERIC
      &EACH
        MD 10
      &END EACH
    &END VELOCITIES
    &RESTART
      ADD_LAST NUMERIC
      &EACH
        MD 50
      &END EACH
    &END RESTART
   &END PRINT
&END MOTION
&FORCE_EVAL
  METHOD QS
  &DFT
     BASIS_SET_FILE_NAME BASIS
     POTENTIAL_FILE_NAME POTENTIAL
     WFN_RESTART_FILE_NAME silano-104-s-RESTART.wfn
     MULTIPLICITY 1
     CHARGE 0
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      MAX_SCF 50
      SCF_GUESS ATOMIC
      &PRINT
        &RESTART
          ADD_LAST NUMERIC
          &EACH
            MD 10
          &END EACH
        &END RESTART
      &END PRINT
      &OT
        MINIMIZER DIIS
        N_DIIS 7
        PRECONDITIONER NONE
      &END OT
      &OUTER_SCF
        MAX_SCF 5
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PBE
          PARAMETRIZATION REVPBE
        &END PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC   14.5452  35.00  21.6973
      ALPHA_BETA_GAMMA  54.51  90.0  90.0
    &END CELL
    &COORD
Cl    23.635905     3.757300    -1.518400
Mg    21.817805     4.806999    -0.000000
Cl    19.999705     3.757299    -1.518399
Mg    18.181505     4.806998     0.000001
Cl    23.635905     5.856700     1.518400
Mg    23.635904     7.956100    -0.000000
Cl    21.817804     6.906399    -1.518400
Cl    19.999705     5.856699     1.518401
Mg    19.999704     7.956099     0.000001
Cl    18.181504     6.906398    -1.518399
Cl    23.635901    10.055500    -1.518400
Cl    21.817804     9.005799     1.518400
Mg    21.817801    11.105199    -0.000000
Cl    19.999703    10.055499    -1.518399
Cl    18.181504     9.005798     1.518401
Cl    23.635900    12.154900     1.518400
Mg    23.635898    14.254400    -0.000001
Cl    21.817800    13.204699    -1.518400
Cl    19.999700    12.154898     1.518401
Mg    19.999699    14.254398    -0.000000
Cl    18.181502    13.204698    -1.518397
Cl    23.635895    16.353800    -1.518402
Cl    21.817797    15.304099     1.518399
Mg    21.817795    17.403499    -0.000002
Cl    19.999697    16.353799    -1.518400
Cl    18.181498    15.304097     1.518400
Mg    18.181495    17.403498    -0.000000
Cl    23.635893    18.453200     1.518398
Cl    19.999694    18.453196     1.518399
Cl    23.635904     7.956100     4.370400
Mg    21.817803     9.005799     5.888799
Cl    19.999704     7.956099     4.370402
Mg    18.181504     9.005797     5.888803
Cl    23.635904    10.055500     7.407100
Mg    23.635901    12.154900     5.888800
Cl    21.817801    11.105198     4.370400
Cl    19.999703    10.055498     7.407101
Mg    19.999701    12.154897     5.888801
Cl    18.181502    11.105197     4.370401
Cl    23.635899    14.254400     4.370400
Cl    21.817803    13.204698     7.407100
Mg    21.817799    15.304097     5.888801
Cl    19.999699    14.254398     4.370402
Cl    18.181501    13.204696     7.407101
Mg    18.181499    15.304096     5.888801
Cl    23.635900    16.353800     7.407100
Mg    23.635896    18.453200     5.888802
Cl    21.817796    17.403498     4.370402
Cl    19.999698    16.353797     7.407103
Mg    19.999696    18.453197     5.888804
Cl    18.181497    17.403496     4.370402
Cl    23.635893    20.552600     4.370402
Cl    21.817797    19.502897     7.407103
Mg    21.817792    21.602297     5.888803
Cl    19.999692    20.552596     4.370405
Cl    18.181497    19.502894     7.407105
Mg    18.181492    21.602295     5.888806
Cl    23.635892    22.652000     7.407102
Cl    19.999692    22.651996     7.407106
Cl    23.635904    12.154899    10.259200
Mg    21.817805    13.204698    11.777500
Cl    19.999704    12.154898    10.259203
Mg    18.181505    13.204695    11.777502
Cl    23.635904    14.254400    13.295899
Mg    23.635901    16.353800    11.777498
Cl    21.817802    15.304098    10.259200
Cl    19.999704    14.254397    13.295901
Mg    19.999701    16.353796    11.777502
Cl    18.181502    15.304095    10.259202
Cl    23.635898    18.453199    10.259199
Cl    21.817801    17.403499    13.295900
Mg    21.817799    19.502898    11.777500
Cl    19.999698    18.453197    10.259202
Cl    18.181502    17.403495    13.295904
Mg    18.181499    19.502895    11.777503
Cl    23.635899    20.552600    13.295898
Mg    23.635895    22.652000    11.777498
Cl    21.817795    21.602297    10.259199
Cl    19.999697    20.552596    13.295902
Mg    19.999695    22.651996    11.777502
Cl    18.181496    21.602295    10.259203
Cl    23.635892    24.751499    10.259196
Cl    21.817796    23.701698    13.295898
Mg    21.817791    25.801197    11.777497
Cl    19.999692    24.751495    10.259200
Cl    18.181496    23.701695    13.295902
Mg    18.181492    25.801194    11.777501
Cl    23.635892    26.850900    13.295896
Cl    19.999692    26.850896    13.295899
 O    22.873157    23.289835     4.736230
Si    21.930882    24.607557     4.725178
 O    20.559353    24.297426     5.529622
 C    21.530940    25.065038     2.977820
 C    22.821018    26.009045     5.541259
 C    22.758541    25.342625     2.257793
 H    21.006961    24.240055     2.497436
 C    20.687544    26.244482     2.967928
 C    21.977624    27.188488     5.531366
 H    23.056444    25.739750     6.569838
 C    24.048621    26.286632     4.821231
 C    21.352883    27.308364     2.241306
 C    22.733547    26.707126     1.767883
 H    22.849211    24.656625     1.416898
 H    23.608614    25.212313     2.925862
 H    22.789139    26.737761     0.680735
 H    23.548541    27.293449     2.189700
 H    21.532891    28.171205     2.880855
 H    20.773488    27.615517     1.371891
 H    19.741288    26.010033     2.482591
 H    20.500690    26.565722     3.991555
 C    22.808052    28.376099     5.481652
 H    21.328044    27.162929     4.657689
 H    21.370107    27.207914     6.434952
 C    24.249478    27.720528     4.743135
 H    24.887573    25.830549     5.344748
 H    23.980790    25.874286     3.815602
 H    22.574257    28.945165     4.583084
 H    22.616321    28.990149     6.360346
 H    25.188997    27.982382     5.227550
 H    24.116850    28.516739     4.012123
 C    23.654170    23.264861     3.574595
 H    24.287589    22.379058     3.582025
 H    23.004588    23.239303     2.700919
 H    24.277850    24.156797     3.537257
 C    19.745041    25.436199     5.520073
 H    18.823070    25.227722     6.060837
 H    20.269020    26.261183     6.000458
 H    19.509616    25.705496     4.491493
Cl    30.908505     3.757303    -1.518400
Mg    29.090405     4.807002    -0.000000
Cl    27.272305     3.757301    -1.518401
Mg    25.454105     4.807001    -0.000000
Cl    30.908505     5.856703     1.518400
Mg    30.908504     7.956103     0.000000
Cl    29.090404     6.906402    -1.518400
Cl    27.272305     5.856701     1.518399
Mg    27.272304     7.956101    -0.000000
Cl    25.454104     6.906401    -1.518400
Cl    30.908501    10.055504    -1.518400
Cl    29.090404     9.005802     1.518400
Mg    29.090401    11.105202    -0.000000
Cl    27.272303    10.055501    -1.518400
Cl    25.454104     9.005801     1.518400
Mg    25.454103    11.105202     0.000002
Cl    30.908499    12.154903     1.518400
Mg    30.908497    14.254403    -0.000000
Cl    29.090400    13.204702    -1.518400
Cl    27.272299    12.154900     1.518400
Mg    27.272298    14.254400    -0.000001
Cl    25.454102    13.204701    -1.518398
Cl    30.908495    16.353804    -1.518401
Cl    29.090396    15.304102     1.518399
Mg    29.090395    17.403502    -0.000001
Cl    27.272297    16.353801    -1.518401
Cl    25.454098    15.304101     1.518399
Mg    25.454095    17.403501    -0.000002
Cl    30.908493    18.453203     1.518399
Cl    27.272294    18.453199     1.518399
Cl    30.908503     7.956103     4.370400
Mg    29.090403     9.005801     5.888799
Cl    27.272303     7.956100     4.370401
Mg    25.454104     9.005800     5.888801
Cl    30.908503    10.055503     7.407099
Mg    30.908500    12.154903     5.888799
Cl    29.090400    11.105201     4.370399
Cl    27.272302    10.055500     7.407099
Mg    27.272300    12.154899     5.888799
Cl    25.454103    11.105200     4.370400
Cl    30.908499    14.254403     4.370399
Cl    29.090401    13.204701     7.407099
Mg    29.090398    15.304100     5.888800
Cl    27.272298    14.254400     4.370399
Cl    25.454101    13.204700     7.407100
Mg    25.454098    15.304100     5.888800
Cl    30.908498    16.353803     7.407100
Mg    30.908494    18.453203     5.888801
Cl    29.090395    17.403501     4.370400
Cl    27.272296    16.353798     7.407100
Mg    27.272295    18.453198     5.888801
Cl    25.454096    17.403500     4.370400
Cl    30.908491    20.552603     4.370401
Cl    29.090394    19.502900     7.407102
Mg    29.090390    21.602300     5.888801
Cl    27.272290    20.552598     4.370402
Cl    25.454095    19.502899     7.407103
Mg    25.454090    21.602299     5.888803
Cl    30.908490    22.652003     7.407101
Cl    27.272289    22.651998     7.407103
Cl    30.908502    12.154903    10.259199
Mg    29.090402    13.204701    11.777499
Cl    27.272302    12.154900    10.259200
Mg    25.454103    13.204699    11.777499
Cl    30.908501    14.254403    13.295899
Mg    30.908497    16.353804    11.777498
Cl    29.090399    15.304101    10.259199
Cl    27.272301    14.254400    13.295898
Mg    27.272298    16.353799    11.777499
Cl    25.454100    15.304099    10.259199
Cl    30.908495    18.453203    10.259198
Cl    29.090398    17.403502    13.295898
Mg    29.090395    19.502901    11.777499
Cl    27.272295    18.453199    10.259199
Cl    25.454098    17.403498    13.295902
Mg    25.454095    19.502898    11.777501
Cl    30.908494    20.552603    13.295897
Mg    30.908491    22.652004    11.777497
Cl    29.090392    21.602300    10.259198
Cl    27.272294    20.552598    13.295899
Mg    27.272291    22.651998    11.777499
Cl    25.454092    21.602298    10.259201
Cl    30.908488    24.751503    10.259195
Cl    29.090391    23.701701    13.295897
Mg    29.090387    25.801200    11.777496
Cl    27.272288    24.751497    10.259197
Cl    25.454091    23.701697    13.295900
Mg    25.454088    25.801196    11.777499
Cl    30.908487    26.850903    13.295896
Cl    27.272287    26.850898    13.295896
    &END COORD
  &KIND Si
     BASIS_SET  DZVP-GTH-BLYP
     POTENTIAL GTH-BLYP-q4
  &END KIND
    &KIND C
     BASIS_SET DZVP-GTH-BLYP
     POTENTIAL  GTH-BLYP-q4
    &END KIND
    &KIND H
     BASIS_SET DZV-GTH-BLYP
     POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
     BASIS_SET  DZVP-GTH-BLYP
     POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND Cl
     BASIS_SET DZVP-GTH-BLYP
     POTENTIAL GTH-BLYP-q7
    &END KIND
    &KIND Mg
     BASIS_SET DZVP-GTH-BLYP
     POTENTIAL GTH-BLYP-q10
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT_NAME silano-104-s
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL



More information about the CP2K-user mailing list