ERRORL2 in cp_fm_cholesky
Xiaoliu
loktar.... at gmail.com
Wed May 24 19:33:41 UTC 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
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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