ERRORL2 in cp_fm_cholesky

Xiaoliu loktar.... at gmail.com
Wed May 24 21:33:41 CEST 2017


Dear cp2k users,

I'm a beginner in cp2k ab initio simulation. i got an error 
in localLog_p1.out file:

*** Local logger file of MPI task 1 in communicator 0 ***
 *** PID      = 103815
 *** Hostname = mike016                                                     
                                                                            
                                                     
 ===== Routine Calling Stack ===== 

           11 cp_fm_cholesky_decompose
           10 make_full_inverse_cholesky
            9 make_preconditioner
            8 prepare_preconditioner
            7 init_scf_loop
            6 scf_env_do_scf
            5 qs_energies_scf
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K

 **********************************************************************
 *** 06:57:10 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose :: ***
 *** condition FAILED at line 96                                    ***
 **********************************************************************

There's no error in my job.out file, and my simulation didn't fail till the 
walltime in hpc ran out.

I read some previous discussions about the cholesky error,and checked my 
.soft file in hpc and it seems fine:

#
# This is the .soft file.
# It is used to customize your environment by setting up environment
# variables such as PATH and MANPATH.
# To learn what can be in this file, use 'man softenv'.
+cuda-4.2.9
+fftw-3.3.3-Intel-13.0.0
+Intel-12.1.4
+gaussian-09-D01
+lammps-06Dec12-Intel-13.0.0-openmpi-1.6.2
+openmpi-1.6.2-gcc-4.4.6
#
#
@default

The version of cp2k in the hpc is: packages/cp2k/2.5.1/gcc-4.4.6-openmpi-1.6.2, 
and here's my input file:

 &GLOBAL
   PRINT_LEVEL  LOW
   PROJECT_NAME xiaoliu_nvt_1
   RUN_TYPE  MD
   WALLTIME     1.7000000000000000E+05
 &END GLOBAL
 &MOTION
   &MD
     ENSEMBLE  NVT
     STEPS            10000
     TIMESTEP     0.5
     TEMPERATURE     3.2100000000000000E+02
     COMVEL_TOL     1.0000000000000001E-05
     &THERMOSTAT
       REGION  MASSIVE
       &NOSE
         LENGTH               3
         YOSHIDA               3
         TIMECON     100
         MTS               2
       &END NOSE
     &END THERMOSTAT
   &END MD
   &PRINT
     &VELOCITIES  SILENT
       FILENAME =Vel_nvt_1.dat
     &END VELOCITIES
     &RESTART  SILENT
       &EACH
         MD               1
       &END EACH
     &END RESTART
   &END PRINT
 &END MOTION
 &FORCE_EVAL
   METHOD  QS
   &DFT
     BASIS_SET_FILE_NAME /work/xzhan91/SA_3MNaCl_H2O/CP2K/BASIS_SETS
     POTENTIAL_FILE_NAME /work/xzhan91/SA_3MNaCl_H2O/CP2K/POTENTIAL
     &SCF
       MAX_SCF             200
       EPS_SCF     4.9999999999999998E-07
       SCF_GUESS  RESTART
       &OT  T
         MINIMIZER  DIIS
         N_HISTORY_VEC               7
         PRECONDITIONER  FULL_SINGLE_INVERSE
       &END OT
       &OUTER_SCF  T
         EPS_SCF     4.9999999999999998E-07
         MAX_SCF             200
       &END OUTER_SCF
       &PRINT
         &RESTART  SILENT
           BACKUP_COPIES               0
         &END RESTART
         &RESTART_HISTORY  SILENT
           BACKUP_COPIES               0
         &END RESTART_HISTORY
       &END PRINT
     &END SCF
     &QS
       EPS_DEFAULT     9.9999999999999998E-13
       EXTRAPOLATION  ASPC
       EXTRAPOLATION_ORDER               3
     &END QS
     &MGRID
       CUTOFF     4.0000000000000000E+02
     &END MGRID
     &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_GRID
         XC_DERIV  SPLINE2
       &END XC_GRID
       &XC_FUNCTIONAL  BLYP
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     1.0000000000000009E+01
           TYPE  DFTD2
           REFERENCE_FUNCTIONAL BLYP
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
   &END DFT
   &SUBSYS
     &CELL
    A     15.035d0    0.0000000000000000E+00    0.0000000000000000E+00
       B     0.0000000000000000E+00    15.035d0    0.0000000000000000E+00
       C     0.0000000000000000E+00    0.0000000000000000E+00    15.035d0
       MULTIPLE_UNIT_CELL               1              1              1
     &END CELL
     &COORD
C         14.47500        9.08300       -0.27400
O         13.46100        8.72200       -0.98500
O         15.29700        9.92600       -0.70800
C         14.65500        8.47300        1.07400
H         15.65500        8.41500        1.53400
H         14.14000        7.49900        1.09800
H         14.03300        9.16000        1.66800
Na          7.39400       15.40500        7.48500
Cl          7.75600        3.73500       -4.85000
Cl         20.37100       14.26700       -0.18800
Cl         22.22800       12.23100       -4.60000
Cl          9.35100        1.82500        0.65000
Cl         14.06200        8.00600       -7.44000
Cl         11.73700        6.61900        4.02100
Na         15.53000        2.22700       -1.71800
Na         17.57900       10.98700       -6.77700
Na         18.91400       11.69400       -0.47200
Na          9.68300        5.25300       -6.77700
Na         12.62600        2.06600       -6.46300
Na          9.61100       10.19400        0.51100
O         10.83200        7.37000       -2.76300
H         10.34600        7.09600       -3.50500
H         11.71600        7.61800       -3.08800
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H         10.33200        7.40800        1.34600
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H         13.40200       12.91800        2.13900
H         11.95100       13.08700        2.28600
O         13.80800       15.15300        4.89300
H         13.43400       14.57200        4.22400
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H         21.06200       13.27300        2.82600
H         21.60500       13.92900        1.62700
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H         18.92400        1.97600       -1.31400
H         18.26100        0.79200       -1.95900
O         21.11500        7.27100        0.76800
H         21.24200        6.32500        1.04500
H         20.22300        7.43500        1.15700
O         18.91200        3.04000        3.48400
H         19.32000        2.27200        2.99600
H         18.49900        2.68100        4.28600
O         21.20900       10.89500        5.46400
H         21.27800       10.53700        4.62500
H         22.08900       11.12200        5.67800
O         10.94500       12.24800       -3.14100
H         11.01900       11.45000       -2.64300
H         10.63600       12.80100       -2.44600
O          7.23400       12.91500       -1.62800
H          6.46100       13.35200       -1.25100
H          7.22800       13.17300       -2.55800
O         12.94200        8.03300       -4.46700
H         13.11500        8.04300       -5.42700
H         13.31800        8.80600       -4.15900
O         17.88700       14.80200       -2.60300
H         18.25100       14.52100       -1.73900
H         18.49200       14.33500       -3.19000
O         12.17200       16.04200        2.21400
H         11.88900       15.93200        3.13000
H         11.38500       16.35400        1.82500
O         15.42400       11.11400        7.88900
H         14.82100       11.74200        7.59000
H         14.75700       10.43800        8.18400
O          9.47400       13.36000        5.14400
H          8.88600       14.10000        5.08900
H          9.37800       12.82400        4.35100
O         10.30900       11.04900        3.56600
H         10.83600       11.70600        3.05600
H         11.07000       10.59800        4.00000
O          9.65500       13.91800       -1.17400
H          9.58700       14.79600       -0.74800
H          8.74000       13.62100       -1.32900
O         10.88600        3.68400       -2.55900
H         11.70900        3.17000       -2.32300
H         10.60200        3.32100       -3.40700
O         14.49800        3.65900       -4.93000
H         14.82100        4.32000       -4.29500
H         15.30800        3.14300       -5.10800
O         14.69000        2.08400        4.96800
H         14.49500        1.12000        4.91000
H         14.25100        2.50800        4.26700
O         13.93500        2.46000        2.26300
H         13.43500        1.62000        2.37900
H         13.19300        3.13300        2.18800
O         17.69900        9.69800        0.60400
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H         20.57500       16.35700        1.44300
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H          9.14300        2.88700        7.38200
H         10.54700        2.49200        7.46100
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H         10.87400       16.75300       -0.58900
H         10.68500       16.35800       -2.01900
O         20.06900        3.99400       -0.95700
H         20.94300        4.19800       -1.40800
H         20.19100        4.39400       -0.10000
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H         17.86100       14.73700        5.61200
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H         10.47700       15.02100        4.65200
H         10.40200       16.47300        4.48200
O         18.93400        4.38800       -5.68000
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H          8.01800       16.09900        4.55700
H          6.77300       15.44400        5.08800
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H         15.86400       12.57300       -1.73000
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H         11.48000        4.62700        2.00900
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H          6.98000        2.69600        7.68100
H          6.68200        2.56400        6.26300
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H          6.31300       15.85600       -4.99100
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H         10.39600        1.28000       -4.33400
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H         14.57400        4.84300        3.69600
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H         16.38900        9.19200       -4.24900
O         19.87300        5.66000       -3.04400
H         20.63300        5.45300       -2.44900
H         19.14200        5.32800       -2.53500
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H          7.21200        8.67800       -6.98800
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H         17.55200        4.65800       -0.42700
H         18.38500        4.18300       -1.43200
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H          7.90900        6.75400        3.19900
H          8.93900        7.87500        3.30900
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H         14.51600       11.35800       -2.79600
H         13.98800       10.08900       -2.36100
O         11.22800        9.80100       -7.60400
H         10.42700        9.40300       -7.95100
H         11.77200        9.15700       -7.21600
O         15.11100        0.59900        0.61200
H         15.24100        1.25600        1.36000
H         14.17700        0.48500        0.72800
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H          9.48300       12.23300        6.56600
H         10.12300       11.22500        7.50600
O          8.86300       14.62200        2.27500
H          8.03500       14.33700        2.72000
H          8.63300       15.52400        2.08900
O          7.52100        1.66400       -1.90700
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H          7.81900        1.72300       -1.02000
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H         11.03100       15.98100        8.09100
H         11.54300       16.12100        6.63600
O         14.08300        5.43100        6.09800
H         13.47100        5.83700        5.48900
H         14.00100        6.10400        6.81300
O         14.38800       13.29500       -5.33900
H         15.04700       12.89200       -5.92500
H         13.57700       13.19600       -5.83600
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H          8.54900        9.64000        6.58200
H          8.80300        8.17000        6.52400
O         19.22600       11.93300        7.23200
H         19.80200       11.57000        6.57900
H         19.70900       11.65100        8.08600
O         20.72000        2.27900       -5.78800
H         20.15400        3.07200       -5.70300
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H         10.80200       13.31800        0.17000
H         10.02100       13.68100        1.51900
O         20.37700        4.70200        1.56100
H         19.97200        4.28200        2.28000
H         21.05700        4.07800        1.40500
O         14.26100        3.74800       -0.25400
H         13.80100        3.56600        0.58000
H         13.95100        4.65000       -0.55400
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H         17.19700        1.89800       -6.29600
H         17.78200        2.45000       -5.04900
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H         21.35000        9.66200        1.94600
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H         16.21200        9.14200        5.03200
O         19.35300       12.54800        3.88900
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H         19.54300       11.59600        3.69600
O         14.67800       11.55100        4.17400
H         14.03800       12.18100        4.46400
H         14.70600       11.83100        3.23600
O         17.10600       13.31600        6.16400
H         17.65300       12.84900        6.83400
H         16.68200       12.55300        5.71100
O         14.97300        8.09200        4.90100
H         14.70000        7.17400        4.82900
H         14.50200        8.38000        5.69800
O         16.69500        5.81800       -6.50800
H         16.04800        6.50500       -6.35900
H         16.54200        5.54600       -7.44400
O         17.86600       12.11900        1.87300
H         17.85000       11.12600        1.92400
H         18.10200       12.33400        2.82400
O          9.42000       16.15500       -3.13800
H          8.62000       16.59200       -2.85400
H          9.05300       15.39400       -3.65300
O         16.67900        4.76800        6.87000
H         15.81100        5.00000        6.53700
H         16.79100        3.83500        6.57500
O         11.27800        6.86100        7.40800
H         11.40500        6.83800        6.41900
H         12.07800        7.38500        7.71500
O         17.29000       13.48900       -6.16800
H         17.86400       13.94800       -5.47300
H         17.09100       14.13600       -6.80000
O         18.72000        6.45600        6.83300
H         18.11800        5.75500        6.60100
H         18.08000        7.17200        7.06100
O         21.29200        6.60700        6.37900
H         21.67800        7.39200        6.83600
H         20.46900        6.66100        6.74400
O         14.65300       13.18600       -2.72500
H         14.71000       14.16700       -2.66200
H         14.54600       12.97300       -3.65400
O          9.61600       14.78700       -7.38700
H          9.38300       14.47300       -6.48100
H         10.00500       13.92800       -7.68700
O         20.83200       16.12800       -7.53900
H         20.88000       16.78200       -6.78600
H         20.57300       15.32500       -7.03200
O          8.60800        9.89500       -5.72600
H          9.13500       10.42000       -6.20300
H          8.15100       10.65200       -5.34600
O          7.94300       10.40600        4.97600
H          7.45300        9.79100        4.38600
H          8.73800       10.62600        4.46900
O         18.42500        7.03200        1.54100
H         18.76200        6.76400        2.41400
H         18.09600        6.14700        1.23600
O          9.03400        5.45100       -2.08600
H          9.49900        6.25800       -2.27600
H          9.77500        4.82000       -2.12600
O         22.09400        6.67900       -5.17300
H         22.31900        5.76400       -5.05700
H         21.37400        6.71100       -4.49700
O          6.80600       13.06000       -7.81500
H          7.60700       12.47300       -7.86800
H          6.45000       13.04400       -6.91000
O         18.91500        9.76600        3.46300
H         18.78500        8.94000        2.95000
H         18.20200        9.71400        4.17600
O         11.11700        9.84400       -1.48600
H         10.59600        9.18700       -1.87900
H         11.93700        9.34700       -1.30500
O         20.15700       10.51900       -6.38200
H         20.67300       10.95900       -5.67700
H         20.77400        9.91700       -6.84900
O         20.88400       15.90900        5.48100
H         20.69900       16.11000        6.41000
H         19.95200       15.84500        5.21100
O         13.09900        6.04400       -0.94600
H         13.10200        7.01300       -0.70100
H         12.16600        5.86600       -1.18000
O         20.90700       10.03800       -0.11900
H         21.58200       10.21700       -0.77000
H         20.61100        9.14300       -0.36200
O          7.77700        5.74600        7.41500
H          6.91700        6.17700        7.38400
H          7.79500        5.29800        6.55300
O          9.20300        5.50700        0.75600
H          8.88800        6.20600        0.13000
H          9.42300        4.75100        0.20200
O         21.46200       15.92200       -3.04600
H         21.03900       15.37300       -2.34300
H         21.97700       16.48500       -2.46700
     &END COORD
     &KIND H
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q1
     &END KIND
     &KIND O
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q6
     &END KIND
     &KIND C
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q4
     &END KIND
     &KIND Na
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q9
     &END KIND
     &KIND Cl
       BASIS_SET TZV2P-GTH
       POTENTIAL GTH-BLYP-q7
     &END KIND


   &END SUBSYS
   &PRINT
     &FORCES  SILENT
       FILENAME =Frc_nvt_1.dat
     &END FORCES
   &END PRINT
 &END FORCE_EVAL


Is there any idea about this error? I'm really appreciated.

Thanks,
Xiaoliu



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