ERRORL2 in cp_fm_cholesky

Matt W mattwa... at gmail.com
Thu May 25 23:48:02 CEST 2017


Hi,

probably means there is a near linear dependency in you basis set.

Try using the MOLOPT basis sets (available in BASIS_MOLOPT or 
BASIS_MOLOPT_UCL) to see if they cure the problem.

The issue, is probably the Na atoms - likely you'll need a _much_ highter 
cutoff too.

Matt

On Wednesday, May 24, 2017 at 8:33:41 PM UTC+1, Xiaoliu wrote:
>
> 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
> O         10.60500        8.31800        1.52500
> H         11.36700        8.21400        2.15500
> H         10.33200        7.40800        1.34600
> O         12.72400       13.02300        2.83900
> 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
> H         13.26500       14.91900        5.66200
> O          9.32500       13.63700       -5.15400
> H          8.47100       13.47900       -4.84500
> H          9.85000       13.08400       -4.56000
> O          9.10700        1.85500        4.06400
> H          9.26500        2.81100        4.30500
> H          8.66100        1.96800        3.19800
> O         13.43000        1.66600       -2.73600
> H         12.62300        1.47600       -2.18900
> H         13.16700        1.42200       -3.60700
> O          7.75800       11.55000        1.65200
> H          7.38600       12.39500        1.96400
> H          7.26300       10.85800        2.17000
> O         21.27400        3.88300        5.20500
> H         21.38800        4.81700        5.38200
> H         20.71200        3.83100        4.44300
> O         13.64000       16.07200       -5.37800
> H         13.38800       15.12300       -5.62600
> H         14.45000       15.92600       -4.85600
> O         21.92500       13.67100        2.56700
> H         21.06200       13.27300        2.82600
> H         21.60500       13.92900        1.62700
> O         12.36400        9.74800        4.41300
> H         12.16100        8.80500        4.29700
> H         13.24300        9.75600        4.00400
> O         12.58300       11.41000        6.56900
> H         12.11900       10.75300        7.10400
> H         12.77400       10.97600        5.74900
> O         15.86200       15.66500       -3.94400
> H         16.59800       15.29100       -3.38300
> H         16.34100       16.18300       -4.63400
> O         12.41900       13.32700       -7.21500
> H         12.38500       12.74300       -7.99000
> H         11.97500       12.73900       -6.62100
> O         16.96100        4.47400        1.35500
> H         17.13500        3.68000        1.88900
> H         16.04200        4.73300        1.52100
> O         17.62200        8.63700       -7.33200
> H         18.17600        8.09000       -6.77600
> H         16.71600        8.45800       -7.07600
> O         12.20500        4.80700       -6.08500
> H         12.80200        4.65000       -5.38400
> H         12.79000        5.27400       -6.74600
> O         12.23800       11.27800       -5.25400
> H         12.85300       10.73800       -4.70700
> H         11.54000       11.59800       -4.63400
> O         17.32400        2.38200        5.75300
> H         17.65500        1.43700        5.81200
> H         16.47400        2.31500        5.24400
> O         18.16700        1.72900       -1.82000
> 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
> H         17.81300        8.80000        1.04700
> H         16.84100        9.65000        0.25900
> O         14.82600       12.03800        1.43400
> H         14.59900       11.59100        0.62700
> H         15.71300       12.39400        1.21800
> O          6.36300        2.83600        1.70800
> H          5.76800        2.19200        2.14400
> H          7.12200        2.37200        1.34000
> O          6.48000        4.72400       -2.02600
> H          7.28300        5.16500       -1.67400
> H          6.79500        4.47200       -2.88700
> O          9.26400        4.47400        4.96600
> H         10.11200        4.92100        4.87600
> H          8.73800        4.83700        4.27100
> O          7.95800        8.51800       -0.08200
> H          7.41300        9.13500       -0.59800
> H          7.21300        7.96700        0.37900
> O         17.39500       15.57300        2.08700
> H         17.75100       14.79100        1.70400
> H         16.64100       15.64300        1.46600
> O         19.42600        8.58500       -3.02100
> H         18.42900        8.43600       -2.97200
> H         19.73800        7.69000       -3.02000
> O          7.18100       10.25100       -1.93600
> H          7.46500       11.12500       -1.66300
> H          7.17900       10.37000       -2.90700
> O         19.38500       14.29700       -4.73800
> H         20.08400       13.67200       -4.48200
> H         19.82100       15.15600       -4.61200
> O         20.05100       16.86200        2.09300
> H         19.24200       16.27200        2.22300
> H         20.57500       16.35700        1.44300
> O          9.97500        3.13200        7.81600
> H          9.14300        2.88700        7.38200
> H         10.54700        2.49200        7.46100
> O         11.41000       16.41500       -1.37000
> 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
> O         18.21100       15.51800        5.07800
> H         17.86100       14.73700        5.61200
> H         17.71900       15.29600        4.22400
> O         11.02700       15.79200        4.76100
> H         10.47700       15.02100        4.65200
> H         10.40200       16.47300        4.48200
> O         18.93400        4.38800       -5.68000
> H         18.19100        4.81700       -6.18100
> H         19.16200        5.05000       -5.10100
> O          7.75600       15.34000        5.13900
> H          8.01800       16.09900        4.55700
> H          6.77300       15.44400        5.08800
> O         16.54600       12.20900       -1.12000
> H         15.86400       12.57300       -1.73000
> H         16.25600       11.26900       -1.03500
> O         11.70900        3.74900        1.65600
> H         10.85600        3.27300        1.36300
> H         11.48000        4.62700        2.00900
> O          7.20000        2.14900        6.96400
> H          6.98000        2.69600        7.68100
> H          6.68200        2.56400        6.26300
> O          7.06900       15.95700       -5.57800
> H          7.31800       16.87400       -5.34400
> H          6.31300       15.85600       -4.99100
> O         19.65400       11.24000       -2.85500
> H         19.38100       10.30000       -2.97200
> H         20.59000       11.38400       -3.15200
> O         19.61000        6.62200        4.03900
> H         20.38700        6.43900        4.59400
> H         18.92300        6.69700        4.68200
> O         16.74900        8.07700       -2.87100
> H         16.34900        8.32300       -2.02000
> H         16.16200        7.34900       -3.09900
> O         15.14100        5.35900       -2.82400
> H         14.40500        5.56500       -2.26800
> H         15.76900        5.13500       -2.13800
> O         10.73800        1.96700       -4.91100
> H          9.97900        2.60300       -5.10700
> H         10.39600        1.28000       -4.33400
> O         14.48500        5.11800        2.79400
> H         14.57400        4.84300        3.69600
> H         13.57600        5.48800        2.77600
> O         16.28400        9.99400       -4.77600
> H         15.40400       10.28900       -4.36300
> 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
> O          9.16300        7.20900       -5.21800
> H          8.24200        6.87000       -5.07900
> H          8.96900        8.10900       -5.51800
> O          6.36300        8.34000       -7.35300
> H          6.11600        7.57500       -6.83400
> H          7.21200        8.67800       -6.98800
> O         17.56900        4.69200       -1.41800
> H         17.55200        4.65800       -0.42700
> H         18.38500        4.18300       -1.43200
> O          8.02800        7.73600        3.07700
> H          7.90900        6.75400        3.19900
> H          8.93900        7.87500        3.30900
> O         14.17900       10.54700       -3.21900
> 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
> O          9.38100       11.85300        7.42200
> 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
> H          7.88600        2.50700       -2.19000
> H          7.81900        1.72300       -1.02000
> O         11.52000       16.55300        7.52200
> 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
> O          7.62800        5.01000        2.92900
> H          8.27400        5.09600        2.18600
> H          6.91100        4.51600        2.49200
> O         14.25200        2.81000        7.62200
> H         14.37400        2.16300        6.90000
> H         14.23400        3.67900        7.18100
> O          8.88700        8.90800        7.12200
> 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
> H         21.56000        2.62900       -5.45500
> O         10.59700       13.03100        1.10000
> 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
> O         16.94800        2.08300       -5.37100
> H         17.19700        1.89800       -6.29600
> H         17.78200        2.45000       -5.04900
> O         21.70600        9.70100        2.86400
> H         21.35000        9.66200        1.94600
> H         21.98200        8.74200        2.90500
> O         17.01100        9.61800        5.27500
> H         16.97200        9.42600        6.19500
> H         16.21200        9.14200        5.03200
> O         19.35300       12.54800        3.88900
> H         19.66400       12.60900        4.81200
> 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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