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M-ANEOS source code and input files
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runtime error of m-aneos #9

Open Liu0813 opened 3 years ago

Liu0813 commented 3 years ago

Hi, I try to contruct equation of state for water using the m-aneos program. However, some error appeared in the ANEOS.OUTPUT. When I use the parameters supplied by the paper "Thickness of a Europan Ice Shell from Impact Crater Simulations", that is,

*     EOS#     string for EOS name    Hugoniot initial      input format
*                                  temperature  density     
ANEOS1  -1  'WATER WITHOUT MOLECULES'  THUG=-1    RHUG=-1       LONG
*
*      nelem  type   rho0  temp0(K)  press0  B0/-Cbulk  Grun  Tdebye(K)
ANEOS2   2      4     1.1   233.15     0      -1.8E5     .3   -522.24
*
*                                   Critical Pt. Adj  Thermal Conduction
*         S    3*C24   Evap   Tmelt(K)   C53   C54         H0    C41
ANEOS3   1.3     2.   6.25E10  235.6      0     0          0.     0.
*
*                 Solid-solid phase transition data
*       rhomin    D1     D2     D3      D4      D5    Hfusion  -rholiq
ANEOS4   0.      0.0    0.0    0.0     0.0     0.0      0.       -1.
*
*     Cold comp. limits     Liquid EOS params       Interpolation params
*       Up        L0      alpha    beta    gamma     C60     C61    C62
ANEOS5  0.        0.       0.5     0.95    0.99      0.4     0.     0.3
*
*   Ionization model    Reactive chemistry   ...............Molecular Clusters.............
*       Ionflag         Eshift     Sshift      Atoms  Ebind(eV)   RotDOF    Rbond   VibDOF  
ANEOS6     1              0.        0.           0       0.0       0.0       0.0     0.0       
*
*      ..............    Pcold/Expanded      Variables for future expansion
*       Theta_vib(K)     MieFlag  a_exp
ANEOS7      0.             0.      0.0          0       0       0     0      0    
*
*    Elements in material (number must = nelem)
*        Z   Atomic Fraction
ANEOS8   1      0.66667
ANEOS9   8      0.33333
*
*****   END of input for ANEOS

the output file is like the following results:


  WATER WITHOUT MOLECULES                                 RHUG=-1.00000D+00
                                                          THUG=-1.00000D+00

  IN( 1)= 2.000000000D+00  IN(12)= 2.356000000D+02  IN(23)= 0.000000000D+00
  IN( 2)= 4.000000000D+00  IN(13)= 0.000000000D+00  IN(24)=-1.000000000D+00
  IN( 3)= 1.100000000D+00  IN(14)= 0.000000000D+00  IN(25)= 0.000000000D+00
  IN( 4)= 2.331500000D+02  IN(15)= 0.000000000D+00  IN(26)= 0.000000000D+00
  IN( 5)= 0.000000000D+00  IN(16)= 0.000000000D+00  IN(27)= 5.000000000D-01
  IN( 6)=-1.800000000D+05  IN(17)= 0.000000000D+00  IN(28)= 9.500000000D-01
  IN( 7)= 3.000000000D-01  IN(18)= 0.000000000D+00  IN(29)= 9.900000000D-01
  IN( 8)=-5.222400000D+02  IN(19)= 0.000000000D+00  IN(30)= 4.000000000D-01
  IN( 9)= 1.300000000D+00  IN(20)= 0.000000000D+00  IN(31)= 0.000000000D+00
  IN(10)= 2.000000000D+00  IN(21)= 0.000000000D+00  IN(32)= 3.000000000D-01
  IN(11)= 6.250000000D+10  IN(22)= 0.000000000D+00  IN(33)= 1.000000000D+00

  N0= 0.10030D+24 Mean atomic weight= 0.60053D+01
  Z( 1)=  1.  number fraction( 1)= 6.66670D-01  atoms/gram( 1)= 6.68653D+22
  Z( 2)=  8.  number fraction( 2)= 3.33330D-01  atoms/gram( 2)= 3.34322D+22

  HUGONIOT INPUT DATA YIELDS B0 =    3.468127D+10 TGAMMA =    3.602864D+00

NEW: Cv adjust, QCC1, QCC6=   0.000000D+00   0.000000D+00   0.000000D+00

 error RHO00/B00 -9991 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9992 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9993 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9994 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9995 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9996 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9997 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9998 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00 -9999 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00-10000 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN
 error RHO00/B00-10001 1.471086E+00          NaN          NaN          NaN          NaN          NaN          NaN

 FATAL error message from ANEOS package - eos number    -1

 RHO00-B00 ITERATION FAILURE    -10001
             NaN             NaN             NaN             NaN   0.1471086D+01             NaN
 CHECK REFERENCE POINT

 WARNING message from ANEOS package - eos number    -1
  ANMAXW TWO-PHASE CONVERGENCE ERROR AT T= 2.03005D-02 IERR=   -1  3.6019341-272  1.3750000D+00

  REFERENCE POINT CONDITIONS

  T=   2.008937D-02      RHO=    1.100000D+00      P=      -Infinity
  E=   3.946467D+09      DPDT=      -Infinity      CV=  3.592882D+11
  S=      -Infinity      DPDR=      -Infinity      B0=     -Infinity
  CS=  1.000000D-10      GAMMA=     -Infinity
 CP    0 2.000000E+00          NaN 4.125000E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 6.690770E+11    -Infinity
 CP    1 1.800000E+00          NaN 3.712500E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 6.064693E+11    -Infinity
 CP    2 1.620000E+00          NaN 3.341250E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 5.495354E+11    -Infinity
 CP    3 1.458000E+00          NaN 3.007125E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity

Of course, no molecular clusters are added in the above input file. I also try to consider the molecular cluster based on the parameters provided by the paper "Planetary evolution with atmospheric photoevaporation", that is,

*     EOS#     string for EOS name    Hugoniot initial      input format
*                                  temperature  density     
ANEOS1  -1  'WATER WITH MOLECULES'  THUG=-1    RHUG=-1       LONG
*
*      nelem  type   rho0  temp0(K)  press0  B0/-Cbulk  Grun  Tdebye(K)
ANEOS2   2      4    1.11   233.15     0      -1.7E5     .58   -522.24
*
*                                   Critical Pt. Adj  Thermal Conduction
*         S    3*C24   Evap   Tmelt(K)   C53   C54         H0    C41
ANEOS3   .9     2.    3.34E10  259.94      0     0          0.     0.
*
*                 Solid-solid phase transition data
*       rhomin    D1     D2     D3      D4      D5    Hfusion  -rholiq
ANEOS4   0.      0.0    0.0    0.0     0.0     0.0      0.       -1.
*
*     Cold comp. limits     Liquid EOS params       Interpolation params
*       Up        L0      alpha    beta    gamma     C60     C61    C62
ANEOS5  0.        0.       0.      0.      0.        0.8     0.     0.26
*
*   Ionization model    Reactive chemistry   ...............Molecular Clusters.............
*       Ionflag         Eshift     Sshift      Atoms  Ebind(eV)   RotDOF    Rbond   VibDOF  
ANEOS6     1              0.        0.           3       3.2       3.0      2.E-8     3.0       
*
*      ..............    Pcold/Expanded      Variables for future expansion
*       Theta_vib(K)     MieFlag  a_exp
ANEOS7      2000.           1.      1.8          0       0       0     0      0    
*
*    Elements in material (number must = nelem)
*        Z   Atomic Fraction
ANEOS8   1      0.66667
ANEOS9   8      0.33333
*
*****   END of input for ANEOS

but the similar error appeared in the output file, like the following results:


  Data for ANEOS number  -1   library number    0  type 99     ver 09/30/13

  WATER WITH MOLECULES                                    RHUG=-1.00000D+00
                                                          THUG=-1.00000D+00

  IN( 1)= 2.000000000D+00  IN(16)= 0.000000000D+00  IN(31)= 0.000000000D+00
  IN( 2)= 4.000000000D+00  IN(17)= 0.000000000D+00  IN(32)= 2.600000000D-01
  IN( 3)= 1.110000000D+00  IN(18)= 0.000000000D+00  IN(33)= 1.000000000D+00
  IN( 4)= 2.331500000D+02  IN(19)= 0.000000000D+00  IN(34)= 0.000000000D+00
  IN( 5)= 0.000000000D+00  IN(20)= 0.000000000D+00  IN(35)= 0.000000000D+00
  IN( 6)=-1.700000000D+05  IN(21)= 0.000000000D+00  IN(36)= 3.000000000D+00
  IN( 7)= 5.800000000D-01  IN(22)= 0.000000000D+00  IN(37)= 3.200000000D+00
  IN( 8)=-5.222400000D+02  IN(23)= 0.000000000D+00  IN(38)= 3.000000000D+00
  IN( 9)= 9.000000000D-01  IN(24)=-1.000000000D+00  IN(39)= 2.000000000D-08
  IN(10)= 2.000000000D+00  IN(25)= 0.000000000D+00  IN(40)= 3.000000000D+00
  IN(11)= 3.340000000D+10  IN(26)= 0.000000000D+00  IN(41)= 2.000000000D+03
  IN(12)= 2.599400000D+02  IN(27)= 0.000000000D+00  IN(42)= 1.000000000D+00
  IN(13)= 0.000000000D+00  IN(28)= 0.000000000D+00  IN(43)= 1.800000000D+00
  IN(14)= 0.000000000D+00  IN(29)= 0.000000000D+00  IN(44)= 0.000000000D+00
  IN(15)= 0.000000000D+00  IN(30)= 8.000000000D-01  IN(45)= 0.000000000D+00

  N0= 0.10030D+24 Mean atomic weight= 0.60053D+01
  Z( 1)=  1.  number fraction( 1)= 6.66670D-01  atoms/gram( 1)= 6.68653D+22
  Z( 2)=  8.  number fraction( 2)= 3.33330D-01  atoms/gram( 2)= 3.34322D+22

  HUGONIOT INPUT DATA YIELDS B0 =    2.846292D+10 TGAMMA =    9.379635D-01

NEW: Cv adjust, QCC1, QCC6=   0.000000D+00   0.000000D+00   0.000000D+00

 WARNING message from ANEOS package - eos number    -1
  ANMAXW TWO-PHASE CONVERGENCE ERROR AT T= 2.23977D-02 IERR=   -1  1.7580425-269  1.1852645D+00

  REFERENCE POINT CONDITIONS

  T=   2.008937D-02      RHO=    1.110000D+00      P=      -Infinity
  E=   3.414109D+09      DPDT=      -Infinity      CV=  3.328781D+11
  S=      -Infinity      DPDR=      -Infinity      B0=     -Infinity
  CS=  1.000000D-10      GAMMA=     -Infinity
 CP    0 2.000000E+00          NaN 3.555793E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 7.252677E+11    -Infinity
 CP    1 1.800000E+00          NaN 3.200214E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 6.667807E+11    -Infinity
 CP    2 1.620000E+00          NaN 2.880193E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 6.141967E+11    -Infinity
 CP    3 1.458000E+00          NaN 2.592173E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 5.669883E+11    -Infinity
 CP    4 1.312200E+00          NaN 2.332956E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 5.246643E+11    -Infinity
 CP    5 1.180980E+00          NaN 2.099660E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 4.867653E+11    -Infinity
 CP    6 1.062882E+00          NaN 1.889694E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 4.528581E+11    -Infinity
 CP    7 9.565938E-01          NaN 1.700725E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 4.225291E+11    -Infinity
 CP    8 8.609344E-01          NaN 1.530652E-01          NaN    -Infinity    -Infinity    -Infinity    -Infinity
            -Infinity    -Infinity    -Infinity    -Infinity    -Infinity    -Infinity 3.953748E+11    -Infinity

I'm not sure if there is some bugs in this code or the parameters in the references are incorrect. So could you give me some help? Thanks!

ststewart commented 3 years ago

Hi

Your output does not appear to match your input file. For example the name of the table is different.

The M-ANEOS version that is on Zenodo should print out 48 variables in the IN(XX) list and you have 45.

Also, the Zenodo version should default f_cv (the CV adjustment parameter) = 1.0 and you have it printing out zero, which will cause all sorts of problems.

So make sure that input variables V44-V46 default to their original values: FCV=ONE ! initialize the thermal adjustment parameter to default 3Nk limit QCC1=1.D-10 ! original parameter value QCC6=1.D5 ! original parameter value

Also, ANEOS does a pretty poor job for water. You may want to use the recently developed table here: https://www.aanda.org/articles/aa/abs/2020/11/aa38367-20/aa38367-20.html

Cheers, Sarah

Sarah T. Stewart Professor, Dept. Earth and Planetary Sciences, UC Davis 530.794.8689 sts@ucdavis.edu @SarahTStewart My DIY coronavirus mask: sarahtstewart.net/alldaymask/ An introductory e-book about synestias: synestia.info

On Sun, Feb 14, 2021 at 6:33 AM Liu Zhigang notifications@github.com wrote:

Hi, I try to contruct equation of state for water using the m-aneos program. However, some error appeared in the ANEOS.OUTPUT. When I use the parameters supplied by the paper "Thickness of a Europan Ice Shell from Impact Crater Simulations https://science.sciencemag.org/content/suppl/2001/11/08/294.5545.1326.DC1", that is,

  • EOS# string for EOS name Hugoniot initial input format
  • temperature density ANEOS1 -1 'WATER WITHOUT MOLECULES' THUG=-1 RHUG=-1 LONG
  • nelem type rho0 temp0(K) press0 B0/-Cbulk Grun Tdebye(K) ANEOS2 2 4 1.1 233.15 0 -1.8E5 .3 -522.24
  • Critical Pt. Adj Thermal Conduction
  • S 3*C24 Evap Tmelt(K) C53 C54 H0 C41 ANEOS3 1.3 2. 6.25E10 235.6 0 0 0. 0.
  • Solid-solid phase transition data
  • rhomin D1 D2 D3 D4 D5 Hfusion -rholiq ANEOS4 0. 0.0 0.0 0.0 0.0 0.0 0. -1.
  • Cold comp. limits Liquid EOS params Interpolation params
  • Up L0 alpha beta gamma C60 C61 C62 ANEOS5 0. 0. 0.5 0.95 0.99 0.4 0. 0.3
  • Ionization model Reactive chemistry ...............Molecular Clusters.............
  • Ionflag Eshift Sshift Atoms Ebind(eV) RotDOF Rbond VibDOF ANEOS6 1 0. 0. 0 0.0 0.0 0.0 0.0
  • .............. Pcold/Expanded Variables for future expansion
  • Theta_vib(K) MieFlag a_exp ANEOS7 0. 0. 0.0 0 0 0 0 0
  • Elements in material (number must = nelem)
  • Z Atomic Fraction ANEOS8 1 0.66667 ANEOS9 8 0.33333

  • ***** END of input for ANEOS

the output file is like the following results:

WATER WITH MOLECULES RHUG=-1.00000D+00 THUG=-1.00000D+00

IN( 1)= 2.000000000D+00 IN(12)= 2.356000000D+02 IN(23)= 0.000000000D+00 IN( 2)= 4.000000000D+00 IN(13)= 0.000000000D+00 IN(24)=-1.000000000D+00 IN( 3)= 1.100000000D+00 IN(14)= 0.000000000D+00 IN(25)= 0.000000000D+00 IN( 4)= 2.331500000D+02 IN(15)= 0.000000000D+00 IN(26)= 0.000000000D+00 IN( 5)= 0.000000000D+00 IN(16)= 0.000000000D+00 IN(27)= 5.000000000D-01 IN( 6)=-1.800000000D+05 IN(17)= 0.000000000D+00 IN(28)= 9.500000000D-01 IN( 7)= 3.000000000D-01 IN(18)= 0.000000000D+00 IN(29)= 9.900000000D-01 IN( 8)=-5.222400000D+02 IN(19)= 0.000000000D+00 IN(30)= 4.000000000D-01 IN( 9)= 1.300000000D+00 IN(20)= 0.000000000D+00 IN(31)= 0.000000000D+00 IN(10)= 2.000000000D+00 IN(21)= 0.000000000D+00 IN(32)= 3.000000000D-01 IN(11)= 6.250000000D+10 IN(22)= 0.000000000D+00 IN(33)= 1.000000000D+00

N0= 0.10030D+24 Mean atomic weight= 0.60053D+01 Z( 1)= 1. number fraction( 1)= 6.66670D-01 atoms/gram( 1)= 6.68653D+22 Z( 2)= 8. number fraction( 2)= 3.33330D-01 atoms/gram( 2)= 3.34322D+22

HUGONIOT INPUT DATA YIELDS B0 = 3.468127D+10 TGAMMA = 3.602864D+00

NEW: Cv adjust, QCC1, QCC6= 0.000000D+00 0.000000D+00 0.000000D+00

error RHO00/B00 -9991 1.471086E+00 NaN NaN NaN NaN NaN NaN error RHO00/B00 -9992 1.471086E+00 NaN NaN NaN NaN NaN NaN error RHO00/B00 -9993 1.471086E+00 NaN NaN NaN NaN NaN NaN error RHO00/B00 -9994 1.471086E+00 NaN NaN NaN NaN NaN NaN error RHO00/B00 -9995 1.471086E+00 NaN NaN NaN NaN NaN NaN error RHO00/B00 -9996 1.471086E+00 NaN NaN NaN NaN NaN NaN error RHO00/B00 -9997 1.471086E+00 NaN NaN NaN NaN NaN NaN

Of course, no molecular clusters are added in the above input file. I also try to consider the molecular cluster based on the parameters provided by the paper "Planetary evolution with atmospheric photoevaporation https://www.aanda.org/articles/aa/full_html/2020/06/aa35541-19/aa35541-19.html#F17", that is,

  • EOS# string for EOS name Hugoniot initial input format
  • temperature density ANEOS1 -1 'WATER WITH MOLECULES' THUG=-1 RHUG=-1 LONG
  • nelem type rho0 temp0(K) press0 B0/-Cbulk Grun Tdebye(K) ANEOS2 2 4 1.11 233.15 0 -1.7E5 .58 -522.24
  • Critical Pt. Adj Thermal Conduction
  • S 3*C24 Evap Tmelt(K) C53 C54 H0 C41 ANEOS3 .9 2. 3.34E10 259.94 0 0 0. 0.
  • Solid-solid phase transition data
  • rhomin D1 D2 D3 D4 D5 Hfusion -rholiq ANEOS4 0. 0.0 0.0 0.0 0.0 0.0 0. -1.
  • Cold comp. limits Liquid EOS params Interpolation params
  • Up L0 alpha beta gamma C60 C61 C62 ANEOS5 0. 0. 0. 0. 0. 0.8 0. 0.26
  • Ionization model Reactive chemistry ...............Molecular Clusters.............
  • Ionflag Eshift Sshift Atoms Ebind(eV) RotDOF Rbond VibDOF ANEOS6 1 0. 0. 3 3.2 3.0 2.E-8 3.0
  • .............. Pcold/Expanded Variables for future expansion
  • Theta_vib(K) MieFlag a_exp ANEOS7 2000. 1. 1.8 0 0 0 0 0
  • Elements in material (number must = nelem)
  • Z Atomic Fraction ANEOS8 1 0.66667 ANEOS9 8 0.33333

  • ***** END of input for ANEOS

but the similar error appeared in the output file, like the following results:

Data for ANEOS number -1 library number 0 type 99 ver 09/30/13

WATER WITH MOLECULES RHUG=-1.00000D+00 THUG=-1.00000D+00

IN( 1)= 2.000000000D+00 IN(16)= 0.000000000D+00 IN(31)= 0.000000000D+00 IN( 2)= 4.000000000D+00 IN(17)= 0.000000000D+00 IN(32)= 2.600000000D-01 IN( 3)= 1.110000000D+00 IN(18)= 0.000000000D+00 IN(33)= 1.000000000D+00 IN( 4)= 2.331500000D+02 IN(19)= 0.000000000D+00 IN(34)= 0.000000000D+00 IN( 5)= 0.000000000D+00 IN(20)= 0.000000000D+00 IN(35)= 0.000000000D+00 IN( 6)=-1.700000000D+05 IN(21)= 0.000000000D+00 IN(36)= 3.000000000D+00 IN( 7)= 5.800000000D-01 IN(22)= 0.000000000D+00 IN(37)= 3.200000000D+00 IN( 8)=-5.222400000D+02 IN(23)= 0.000000000D+00 IN(38)= 3.000000000D+00 IN( 9)= 9.000000000D-01 IN(24)=-1.000000000D+00 IN(39)= 2.000000000D-08 IN(10)= 2.000000000D+00 IN(25)= 0.000000000D+00 IN(40)= 3.000000000D+00 IN(11)= 3.340000000D+10 IN(26)= 0.000000000D+00 IN(41)= 2.000000000D+03 IN(12)= 2.599400000D+02 IN(27)= 0.000000000D+00 IN(42)= 1.000000000D+00 IN(13)= 0.000000000D+00 IN(28)= 0.000000000D+00 IN(43)= 1.800000000D+00 IN(14)= 0.000000000D+00 IN(29)= 0.000000000D+00 IN(44)= 0.000000000D+00 IN(15)= 0.000000000D+00 IN(30)= 8.000000000D-01 IN(45)= 0.000000000D+00

N0= 0.10030D+24 Mean atomic weight= 0.60053D+01 Z( 1)= 1. number fraction( 1)= 6.66670D-01 atoms/gram( 1)= 6.68653D+22 Z( 2)= 8. number fraction( 2)= 3.33330D-01 atoms/gram( 2)= 3.34322D+22

HUGONIOT INPUT DATA YIELDS B0 = 2.846292D+10 TGAMMA = 9.379635D-01

NEW: Cv adjust, QCC1, QCC6= 0.000000D+00 0.000000D+00 0.000000D+00

WARNING message from ANEOS package - eos number -1 ANMAXW TWO-PHASE CONVERGENCE ERROR AT T= 2.23977D-02 IERR= -1 1.7580425-269 1.1852645D+00

REFERENCE POINT CONDITIONS

T= 2.008937D-02 RHO= 1.110000D+00 P= -Infinity E= 3.414109D+09 DPDT= -Infinity CV= 3.328781D+11 S= -Infinity DPDR= -Infinity B0= -Infinity CS= 1.000000D-10 GAMMA= -Infinity CP 0 2.000000E+00 NaN 3.555793E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 7.252677E+11 -Infinity CP 1 1.800000E+00 NaN 3.200214E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 6.667807E+11 -Infinity CP 2 1.620000E+00 NaN 2.880193E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 6.141967E+11 -Infinity CP 3 1.458000E+00 NaN 2.592173E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 5.669883E+11 -Infinity CP 4 1.312200E+00 NaN 2.332956E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 5.246643E+11 -Infinity CP 5 1.180980E+00 NaN 2.099660E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 4.867653E+11 -Infinity CP 6 1.062882E+00 NaN 1.889694E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 4.528581E+11 -Infinity CP 7 9.565938E-01 NaN 1.700725E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 4.225291E+11 -Infinity CP 8 8.609344E-01 NaN 1.530652E-01 NaN -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity -Infinity 3.953748E+11 -Infinity

I'm not sure if there is some bugs in this code or the parameters in the references are incorrect. So could you give me some help? Thanks!

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Liu0813 commented 3 years ago

Hi, @ststewart Thank you for your suggestions. I try to run the Zenodo version using the default input file "quartz_.input", but it still print out 45 variables in the IN(XX) list with reasonable results, as follows:

  Data for ANEOS number  -1   library number    0  type 99     ver 09/30/13

  QUARTZ WITH MOLECULES                                   RHUG=-1.00000D+00
                                                          THUG=-1.00000D+00

  IN( 1)= 2.000000000D+00  IN(16)= 0.000000000D+00  IN(31)= 0.000000000D+00
  IN( 2)= 4.000000000D+00  IN(17)= 0.000000000D+00  IN(32)= 5.000000000D-01
  IN( 3)= 2.650000000D+00  IN(18)= 3.500000000D+00  IN(33)= 0.000000000D+00
  IN( 4)= 2.980000000D+02  IN(19)= 4.300000000D+00  IN(34)= 0.000000000D+00
  IN( 5)= 1.000000000D+06  IN(20)= 2.100000000D+11  IN(35)= 0.000000000D+00
  IN( 6)=-3.680000000D+05  IN(21)= 1.800000000D+12  IN(36)= 2.000000000D+00
  IN( 7)= 6.180000000D-01  IN(22)= 6.000000000D+12  IN(37)= 5.000000000D+00
  IN( 8)=-6.500000000D+02  IN(23)= 0.000000000D+00  IN(38)= 2.000000000D+00
  IN( 9)= 2.120000000D+00  IN(24)= 0.000000000D+00  IN(39)= 1.500000000D-08
  IN(10)= 2.000000000D+00  IN(25)= 0.000000000D+00  IN(40)= 1.000000000D+00
  IN(11)= 1.237000000D+11  IN(26)= 0.000000000D+00  IN(41)= 2.000000000D+03
  IN(12)= 1.996000000D+03  IN(27)= 0.000000000D+00  IN(42)= 1.000000000D+00
  IN(13)= 6.000000000D+11  IN(28)= 0.000000000D+00  IN(43)= 1.700000000D+00
  IN(14)= 8.000000000D-01  IN(29)= 0.000000000D+00  IN(44)= 0.000000000D+00
  IN(15)= 0.000000000D+00  IN(30)= 0.000000000D+00  IN(45)= 0.000000000D+00

  N0= 0.30071D+23 Mean atomic weight= 0.20030D+02
  Z( 1)=  8.  number fraction( 1)= 6.66670D-01  atoms/gram( 1)= 2.00472D+22
  Z( 2)= 14.  number fraction( 2)= 3.33330D-01  atoms/gram( 2)= 1.00235D+22

  HUGONIOT INPUT DATA YIELDS B0 =    3.551177D+11 TGAMMA =    7.146781D+00

NEW: Cv adjust, QCC1, QCC6=   0.000000D+00   0.000000D+00   0.000000D+00

  Zero-temperature isotherm has been modified for a solid-solid phase transition

  PCRITICAL= 2.100325D+11          PCTR(INPUT)= 2.100000D+11
  DPDETA(ETA1)= 1.054359D+12       DPDETA(ETA2)= 1.800000D+12
  D2PDETA2(ETA1)= 2.852756D+12     D2PDETA2(ETA2)= 6.000000D+12
  EC(ETA1)= 6.937636D+09           EC(ETA2)= 1.810215D+10
  TGAMSTAR= 3.731864D+00           TGAM= 7.146781D+00

  REFERENCE POINT CONDITIONS

  T=   2.567717D-02      RHO=    2.650000D+00      P=   1.000000D+06
  E=   1.397112D+09      DPDT=   1.740899D+11      CV=  1.081771D+11
  S=   8.314474D+10      DPDR=   1.340067D+11      B0=  3.551177D+11
  CS=  3.674657D+05      GAMMA=  6.072850D-01

  TWO-PHASE CALCULATION FOR MATERIAL     1

  CRITICAL POINT
  RHO=  5.4854125D-01       T=  4.6508768D-01         P=  1.8867567D+09
  E=  1.1055492D+11         S=  5.8728188D+11         NTY=   19

  TWO-PHASE BOUNDARIES
       T         RHOLIQ        RHOVAP        PLIQ         PVAP        ELIQ         EVAP         SLIQ         SVAP        GLIQ         GVAP         PSILIQ      PSIVAP         NTY
       K         kg/m**3       kg/m**3       GPa          GPa         J/kg         J/kg        J/kg-K       J/kg-K       J/kg         J/kg

  5.39764D+03  5.48541D+02  5.48541D+02  1.88676D-01  1.88676D-01  1.10555D+07  1.10555D+07  5.06061D+03  5.06061D+03 -1.59143D+07 -1.59143D+07  8.10162D-01  8.10162D-01      0
  5.34095D+03  1.04800D+03  2.95996D+02  1.67326D-01  1.67326D-01  8.60214D+06  1.28381D+07  4.57500D+03  5.44411D+03 -1.56716D+07 -1.56716D+07  2.08843D-01  1.51169D+00     10
  5.28425D+03  1.20743D+03  2.30392D+02  1.48098D-01  1.48098D-01  7.98115D+06  1.33829D+07  4.45442D+03  5.57516D+03 -1.54331D+07 -1.54331D+07  1.68541D-01  2.25078D+00      9

It shoule be that the atomic fraction is not included in the IN(XX) list. By the way, I have updated the name of output table in this issue. However, the results are still incorrect and I can't determine why it's raising this error.

ststewart commented 3 years ago

What happens when you set the values for V44-46 to the default values? Sarah

On Sun, Feb 14, 2021 at 6:48 PM Liu Zhigang notifications@github.com wrote:

Hi, @ststewart https://github.com/ststewart Thank you for your suggestions. I try to run the Zenodo version https://zenodo.org/record/3525030 using the default input file "quartz_.input", but it still print out 45 variables in the IN(XX) list with reasonable results, as follows:

Data for ANEOS number -1 library number 0 type 99 ver 09/30/13

QUARTZ WITH MOLECULES RHUG=-1.00000D+00 THUG=-1.00000D+00

IN( 1)= 2.000000000D+00 IN(16)= 0.000000000D+00 IN(31)= 0.000000000D+00 IN( 2)= 4.000000000D+00 IN(17)= 0.000000000D+00 IN(32)= 5.000000000D-01 IN( 3)= 2.650000000D+00 IN(18)= 3.500000000D+00 IN(33)= 0.000000000D+00 IN( 4)= 2.980000000D+02 IN(19)= 4.300000000D+00 IN(34)= 0.000000000D+00 IN( 5)= 1.000000000D+06 IN(20)= 2.100000000D+11 IN(35)= 0.000000000D+00 IN( 6)=-3.680000000D+05 IN(21)= 1.800000000D+12 IN(36)= 2.000000000D+00 IN( 7)= 6.180000000D-01 IN(22)= 6.000000000D+12 IN(37)= 5.000000000D+00 IN( 8)=-6.500000000D+02 IN(23)= 0.000000000D+00 IN(38)= 2.000000000D+00 IN( 9)= 2.120000000D+00 IN(24)= 0.000000000D+00 IN(39)= 1.500000000D-08 IN(10)= 2.000000000D+00 IN(25)= 0.000000000D+00 IN(40)= 1.000000000D+00 IN(11)= 1.237000000D+11 IN(26)= 0.000000000D+00 IN(41)= 2.000000000D+03 IN(12)= 1.996000000D+03 IN(27)= 0.000000000D+00 IN(42)= 1.000000000D+00 IN(13)= 6.000000000D+11 IN(28)= 0.000000000D+00 IN(43)= 1.700000000D+00 IN(14)= 8.000000000D-01 IN(29)= 0.000000000D+00 IN(44)= 0.000000000D+00 IN(15)= 0.000000000D+00 IN(30)= 0.000000000D+00 IN(45)= 0.000000000D+00

N0= 0.30071D+23 Mean atomic weight= 0.20030D+02 Z( 1)= 8. number fraction( 1)= 6.66670D-01 atoms/gram( 1)= 2.00472D+22 Z( 2)= 14. number fraction( 2)= 3.33330D-01 atoms/gram( 2)= 1.00235D+22

HUGONIOT INPUT DATA YIELDS B0 = 3.551177D+11 TGAMMA = 7.146781D+00

NEW: Cv adjust, QCC1, QCC6= 0.000000D+00 0.000000D+00 0.000000D+00

Zero-temperature isotherm has been modified for a solid-solid phase transition

PCRITICAL= 2.100325D+11 PCTR(INPUT)= 2.100000D+11 DPDETA(ETA1)= 1.054359D+12 DPDETA(ETA2)= 1.800000D+12 D2PDETA2(ETA1)= 2.852756D+12 D2PDETA2(ETA2)= 6.000000D+12 EC(ETA1)= 6.937636D+09 EC(ETA2)= 1.810215D+10 TGAMSTAR= 3.731864D+00 TGAM= 7.146781D+00

REFERENCE POINT CONDITIONS

T= 2.567717D-02 RHO= 2.650000D+00 P= 1.000000D+06 E= 1.397112D+09 DPDT= 1.740899D+11 CV= 1.081771D+11 S= 8.314474D+10 DPDR= 1.340067D+11 B0= 3.551177D+11 CS= 3.674657D+05 GAMMA= 6.072850D-01

TWO-PHASE CALCULATION FOR MATERIAL 1

CRITICAL POINT RHO= 5.4854125D-01 T= 4.6508768D-01 P= 1.8867567D+09 E= 1.1055492D+11 S= 5.8728188D+11 NTY= 19

TWO-PHASE BOUNDARIES T RHOLIQ RHOVAP PLIQ PVAP ELIQ EVAP SLIQ SVAP GLIQ GVAP PSILIQ PSIVAP NTY K kg/m3 kg/m3 GPa GPa J/kg J/kg J/kg-K J/kg-K J/kg J/kg

5.39764D+03 5.48541D+02 5.48541D+02 1.88676D-01 1.88676D-01 1.10555D+07 1.10555D+07 5.06061D+03 5.06061D+03 -1.59143D+07 -1.59143D+07 8.10162D-01 8.10162D-01 0 5.34095D+03 1.04800D+03 2.95996D+02 1.67326D-01 1.67326D-01 8.60214D+06 1.28381D+07 4.57500D+03 5.44411D+03 -1.56716D+07 -1.56716D+07 2.08843D-01 1.51169D+00 10 5.28425D+03 1.20743D+03 2.30392D+02 1.48098D-01 1.48098D-01 7.98115D+06 1.33829D+07 4.45442D+03 5.57516D+03 -1.54331D+07 -1.54331D+07 1.68541D-01 2.25078D+00 9

It shoule be that the atomic fraction is not included in the IN(XX) list. By the way, I have updated the name of output table in this issue. However, the results are still incorrect and I can't determine why it's raising this error.

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Liu0813 commented 3 years ago

I didnot modify anything in the code and only filled my parameters into the default input file, as follows:

*     EOS#     string for EOS name    Hugoniot initial      input format
*                                  temperature  density     
ANEOS1  -1  'WATER WITH MOLECULES'  THUG=-1    RHUG=-1       LONG
*
*      nelem  type   rho0  temp0(K)  press0  B0/-Cbulk  Grun  Tdebye(K)
ANEOS2   2      4    1.11   233.15     0      -1.7E5     .58   -522.24
*
*                                   Critical Pt. Adj  Thermal Conduction
*         S    3*C24   Evap   Tmelt(K)   C53   C54         H0    C41
ANEOS3   .9     2.    3.34E10  259.94      0     0          0.     0.
*
*                 Solid-solid phase transition data
*       rhomin    D1     D2     D3      D4      D5    Hfusion  -rholiq
ANEOS4   0.      0.0    0.0    0.0     0.0     0.0      0.       -1.
*
*     Cold comp. limits     Liquid EOS params       Interpolation params
*       Up        L0      alpha    beta    gamma     C60     C61    C62
ANEOS5  0.        0.       0.      0.      0.        0.8     0.     0.26
*
*   Ionization model    Reactive chemistry   ...............Molecular Clusters.............
*       Ionflag         Eshift     Sshift      Atoms  Ebind(eV)   RotDOF    Rbond   VibDOF  
ANEOS6     1              0.        0.           3       3.2       3.0      2.E-8     3.0       
*
*      ..............    Pcold/Expanded      Variables for future expansion
*       Theta_vib(K)     MieFlag  a_exp
ANEOS7      2000.           1.      1.8          0       0       0     0      0    
*
*    Elements in material (number must = nelem)
*        Z   Atomic Fraction
ANEOS8   1      0.66667
ANEOS9   8      0.33333
*
*****   END of input for ANEOS

The values for V44-46 shouble be the same as the default values. And I found that when the optimization level is changed in the Makefile, for example, from -O3 to -g, the output results are different.

Liu0813 commented 3 years ago

Thanks for the guidance of Prof. Sarah. The problem has been solved. It is shown that the optimization level of the compilation is very important. When the option -O3 is used, the results appear to be reasonable. However, when the option -O1 is used, the Maxwell construction will fail. And when the debug option -g is opened, the above error will be given in the output file. Maybe that is a bug to be fixed.

ststewart commented 3 years ago

Interesting. Will note this issue whenever we update the code. Thanks, Sarah

On Sun, Feb 14, 2021 at 8:29 PM Liu Zhigang notifications@github.com wrote:

Thanks for the guidance of Prof. Sarah. The problem has been solved. It is shown that the optimization level of the compilation is very important. When the option -O3 is used, the results appear to be reasonable. However, when the option -O1 is used, the Maxwell construction will fail. And when the debug option -g is opened, the above error will be given in the output file. Maybe that is a bug to be fixed.

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