[CP2K-user] “SIGSEGV: Segmentation fault” when running CP2K-7.1 ff_match

[Gaoyong Liu]

Because I cannot upload file to Google, the input file is attache by the 
text below

==================== ff.in ======================
&GLOBAL
  PROJECT   REFTRAJ
  RUN_TYPE  MD
  IOLEVEL   SILENT
&END GLOBAL
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &CHARGE
        ATOM                    H
        CHARGE                  ${Q_H}
      &END CHARGE
      &CHARGE
        ATOM                    O
        CHARGE                  ${Q_O}
      &END CHARGE
      &BOND
        ATOMS                   H O
        KIND                    Harmonic
        K [kcalmol/angstrom^2]  ${K_HO}
        R0 [angstrom]           ${R0_HO}
      &END BOND
      &BOND
        ATOMS                   H H
        KIND                    Harmonic
        K [angstrom^-2eV]       0
        R0 [angstrom]           10
      &END BOND
      &BEND
        ATOMS                   H O H
        KIND                    Harmonic
        K [kcalmol/rad^2]       ${K_HOH}
        THETA0 [deg]            ${THETA0_HOH}
      &END BEND
      &NONBONDED
        &LENNARD-JONES
          ATOMS             H H
          EPSILON [eV]      ${EPS_HH}
          SIGMA [angstrom]  ${SIGMA_HH}
          RCUT [angstrom]   12.0
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS             H O
          EPSILON [eV]      ${EPS_HO}
          SIGMA [angstrom]  ${SIGMA_HO}
          RCUT [angstrom]   12.0
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS             O O
          EPSILON [eV]      ${EPS_OO}
          SIGMA [angstrom]  ${SIGMA_OO}
          RCUT [angstrom]   12.0
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE none
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC [angstrom] 15 15 15
    &END CELL
    &COORD
      O         0.0000000088        0.0557750059        0.0000001699
      H         0.7708525135        0.6566165527        0.0000000037
      H        -0.7708525030        0.6566165448        0.0000000042
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
=============================================
===============ff_run_match.in =================
@SET SYSTEM run-1H2O-FF_MATCH
&GLOBAL
  PROGRAM  OPTIMIZE_INPUT
  RUN_TYPE NONE
  PROJECT  FITIT
  SEED     12345
&END GLOBAL
&OPTIMIZE_INPUT
  METHOD     FORCE_MATCHING
  ACCURACY   1e-8
  STEP_SIZE  10  
  MAX_FUN    100000
  &FORCE_MATCHING
    OPTIMIZE_FILE_NAME   ff.in
    REF_TRAJ_FILE_NAME   ../1.5-1H2O-AIMD/run-1H2O-AIMD.xyz
    REF_FORCE_FILE_NAME  ../1.5-1H2O-AIMD/run-1H2O-AIMD.force 
    GROUP_SIZE      2
    ENERGY_WEIGHT    0.000001
    SHIFT_QM       -17.167771952287758
    SHIFT_MM         0.0
# Skip the first configurations in the reference trajectory
    #FRAME_START     10
    &COMPARE_ENERGIES
      &EACH
        POWELL_OPT 5
      &END EACH
    &END COMPARE_ENERGIES
  &END FORCE_MATCHING
  &RESTART
    &EACH
      POWELL_OPT 5
    &END EACH
  &END RESTART
  &HISTORY
    &EACH
      POWELL_OPT 5
    &END EACH
  &END HISTORY
  ! will be randomized by 10%
  RANDOMIZE_VARIABLES 10
# Bonded interactions
  &VARIABLE
    LABEL K_HO
    VALUE 900  
  &END VARIABLE
  &VARIABLE
    LABEL R0_HO
    VALUE 0.9773
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL K_HOH
    VALUE 110   
  &END VARIABLE
  &VARIABLE
    LABEL THETA0_HOH
    VALUE 104.13    
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL Q_H
    VALUE 0.37471   
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL Q_O
    VALUE -0.74942  
    FIXED T
  &END VARIABLE
# Non-bonded interactions
  &VARIABLE
    LABEL EPS_HH
    VALUE 0.0
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL EPS_HO
    VALUE 0.0
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL EPS_OO
    VALUE 0.0
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL SIGMA_HH
    VALUE 2.5
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL SIGMA_HO
    VALUE 0.9
    FIXED T
  &END VARIABLE
  &VARIABLE
    LABEL SIGMA_OO
    VALUE 2.5
    FIXED T
  &END VARIABLE
&END OPTIMIZE_INPUT
================================


在2020年10月23日星期五 UTC+8 下午3:32:29<Gaoyong Liu> 写道：

> Hi,
>
> An error appeared when I do the task6 of the official examples 
> <https://www.cp2k.org/exercises:2014_uzh_molsim:h2o_ff>. 
> The task6 is that fitted force field parameters. 
>
> error details :
> ----------------- Dividing Line ------------------------------
> ..........
>  DBCSR| Multiplication size stacks                                        
>      3
>
>  FORCE_MATCHING| good morning....
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x2b3a14be8dfd in ???
> #1  0x2b3a14be8013 in ???
> #2  0x2b3a159f43ff in ???
> #3  0xb4eaaa in force_matching
> at /data/lgy_data/cp2k_compile/src/optimize_input.F:226
> #4  0xb4eaaa in __optimize_input_MOD_run_optimize_input
> at /data/lgy_data/cp2k_compile/src/optimize_input.F:146
> #5  0x45eedc in cp2k_run
> at /data/lgy_data/cp2k_compile/src/start/cp2k_runs.F:257
> #6  0x4621cf in __cp2k_runs_MOD_run_input
> at /data/lgy_data/cp2k_compile/src/start/cp2k_runs.F:965
> #7  0x44f46f in cp2k
> at /data/lgy_data/cp2k_compile/src/start/cp2k.F:296
> #8  0x40893c in main
> at /data/lgy_data/cp2k_compile/src/start/cp2k.F:45
> [1]    24363 segmentation fault (core dumped)  cp2k.ssmp -i ff_match.in
> ----------------- Dividing Line ------------------------------
>
> I have tried use other version to fix this error.
>
> 1. use ssmp version on github release 7.1    --------- same error
> 2. use ssmp version on github release 6.1    --------- same error
> 3. run "ulimit -s unlimited" mentioned by this 
> <https://groups.google.com/g/cp2k/c/91_1kGYg55w/m/xK6gnpLCAgAJ>  ------- 
> same error
>
> If any help, thank you.
>
>
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