ERRORL2 in cp_fm_cholesky
Matt W
mattwa... at gmail.com
Thu May 25 21:48:02 UTC 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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