runtime error of m-aneos #9
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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 [email protected] @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 ***@***.***> 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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Hi, @ststewart 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. |
|
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 ***@***.***> 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/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.
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--
Sarah T. Stewart
Professor, Dept. Earth and Planetary Sciences, UC Davis
530.794.8689 [email protected] @SarahTStewart
My DIY coronavirus mask: sarahtstewart.net/alldaymask/
An introductory e-book about synestias: synestia.info
|
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I didnot modify anything in the code and only filled my parameters into the default input file, as follows: 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 |
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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 |
|
Interesting. Will note this issue whenever we update the code. Thanks, Sarah
…On Sun, Feb 14, 2021 at 8:29 PM Liu Zhigang ***@***.***> 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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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,
the output file is like the following results:
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,
but the similar error appeared in the output file, like the following results:
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!
The text was updated successfully, but these errors were encountered: