[CP2K-user] [CP2K:18952] The example input of water molecule ran into error

Jibiao Li science.sweden at gmail.com
Thu Jun 22 01:22:59 UTC 2023
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Hi, All

I tried to run the example file online by the command "cp2k.ssmp -o
water.out water.inp &', but the calculations aborted with the following
error. Need your help.

... ...

 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy
Change

------------------------------------------------------------------------------
     1 Pulay/Diag. 0.50E+00    0.1     0.01887272       -17.1642277923
-1.72E+01

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
     2 Pulay/Diag. 0.50E+00    0.4     0.90589096       -16.4443492824
7.20E-01

 *******************************************************************************
 *   ___
   *
 *  /   \
    *
 * [ABORT]
   *
 *  \___/    Bad condition number R_COND = 1.621E-18 (smaller than the
machine *
 *    |                             working precision)
   *
 *  O/|
    *
 * /| |
    *
 * / \
common/mathlib.F:741 *
 *******************************************************************************


 ===== Routine Calling Stack =====

           14 pulay_mixing
           13 gspace_mixing
           12 scf_env_do_scf_inner_loop
           11 scf_env_do_scf
           10 qs_energies
            9 cp_eval_at
            8 cg_eval1d
            7 cg_mnbrak
            6 linmin_gold
            5 cg_linmin
            4 cp_cg_main
            3 geoopt_cg
            2 cp_geo_opt
            1 CP2K
#0  0x7ffb47e23ad0 in ???
#1  0x7ffb47e22c35 in ???
#2  0x7ffb4764251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x7ffb47696a7c in __pthread_kill_implementation
at ./nptl/pthread_kill.c:44
#4  0x7ffb47696a7c in __pthread_kill_internal
at ./nptl/pthread_kill.c:78
#5  0x7ffb47696a7c in __GI___pthread_kill
at ./nptl/pthread_kill.c:89
#6  0x7ffb47642475 in __GI_raise
at ../sysdeps/posix/raise.c:26
#7  0x7ffb476287f2 in __GI_abort
at ./stdlib/abort.c:79
#8  0x556422359bb8 in __message_passing_MOD_mp_abort
at /home/jibiaoli/codes/cp2k/src/mpiwrap/message_passing.F:1152
#9  0x55642235af37 in __base_hooks_MOD_cp_abort
at /home/jibiaoli/codes/cp2k/src/base/base_hooks.F:76
#10  0x5564222dd928 in __mathlib_MOD_invert_matrix_d
at /home/jibiaoli/codes/cp2k/src/common/mathlib.F:743
#11  0x5564200a8fca in pulay_mixing
at /home/jibiaoli/codes/cp2k/src/qs_gspace_mixing.F:451
#12  0x5564200a8fca in __qs_gspace_mixing_MOD_gspace_mixing
at /home/jibiaoli/codes/cp2k/src/qs_gspace_mixing.F:161
#13  0x5564210b6ddc in __qs_scf_loop_utils_MOD_qs_scf_rho_update
at /home/jibiaoli/codes/cp2k/src/qs_scf_loop_utils.F:632
#14  0x556420ef80b4 in __qs_scf_MOD_scf_env_do_scf
at /home/jibiaoli/codes/cp2k/src/qs_scf.F:561
#15  0x556420f06593 in __qs_scf_MOD_scf
at /home/jibiaoli/codes/cp2k/src/qs_scf.F:246
#16  0x556420849837 in __qs_energy_MOD_qs_energies
at /home/jibiaoli/codes/cp2k/src/qs_energy.F:111
#17  0x55641fe50e85 in __force_env_methods_MOD_force_env_calc_energy_force
at /home/jibiaoli/codes/cp2k/src/force_env_methods.F:259
#18  0x55641fb3b33a in cp_eval_at_
at /home/jibiaoli/codes/cp2k/src/motion/gopt_f77_methods.F:146
#19  0x55641fc65a1c in cg_eval1d
at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:905
#20  0x55641fc6a760 in cg_mnbrak
at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:589
#21  0x55641fc6b20e in linmin_gold
at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:524
#22  0x55641fc72c7a in __cg_utils_MOD_cg_linmin
at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:110
#23  0x55641fb70c73 in cp_cg_main
at /home/jibiaoli/codes/cp2k/src/motion/cg_optimizer.F:253
#24  0x55641fb70c73 in __cg_optimizer_MOD_geoopt_cg
at /home/jibiaoli/codes/cp2k/src/motion/cg_optimizer.F:78
#25  0x55641fad4a29 in cp_geo_opt_low
at /home/jibiaoli/codes/cp2k/src/motion/geo_opt.F:178
#26  0x55641fad4ef8 in __geo_opt_MOD_cp_geo_opt
at /home/jibiaoli/codes/cp2k/src/motion/geo_opt.F:91
#27  0x55641fa18b94 in cp2k_run
at /home/jibiaoli/codes/cp2k/src/start/cp2k_runs.F:366
#28  0x55641fa1b5b1 in __cp2k_runs_MOD_run_input
at /home/jibiaoli/codes/cp2k/src/start/cp2k_runs.F:997
#29  0x55641f9f681a in cp2k
at /home/jibiaoli/codes/cp2k/src/start/cp2k.F:379
#30  0x55641f997fde in main
at /home/jibiaoli/codes/cp2k/src/start/cp2k.F:44

&GLOBAL
  PROJECT H2O
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &SUBSYS
    &CELL
      ABC 12.4138 12.4138 12.4138
    &END CELL
    &COORD
      O      12.235322       1.376642      10.869880
      H      12.415139       2.233125      11.257611
      H      11.922476       1.573799       9.986994
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ./BASIS_SET
    POTENTIAL_FILE_NAME ./POTENTIAL
    &QS
      EPS_DEFAULT 1.0E-7
    &END QS
    &MGRID
      CUTOFF 200
      NGRIDS 4
      REL_CUTOFF 30
    &END MGRID
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-05
      MAX_SCF 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        ALPHA 0.5
        METHOD PULAY_MIXING
        NPULAY 5
      &END MIXING
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
&END FORCE_EVAL
&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION

Regards

Jibiao Li
Chongqing, China

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