Yet another cp_fm_cholesky_decompose error
cavallo
lcavallo... at gtempaccount.com
Mon Oct 31 23:16:00 UTC 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
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