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I have installed cantera as shown in the url 
http://stuff.mit.edu/afs/athena/course/2/2.62/www/cantera/install.html

When i run Matlab or Python example there is a following error:
 ct2ctml: throw cantera error 

Traceback (most recent call last):
  File "C:\Program Files\Cantera\demos\Python\reactors\combustor_sim\combustor.py", line 14, in <module>
    gas = GRI30()
  File "C:\Python26\lib\site-packages\Cantera\gases.py", line 29, in GRI30
    return Solution(src="gri30.cti", id="gri30")
  File "C:\Python26\lib\site-packages\Cantera\solution.py", line 39, in __init__
    preprocess = 1, debug = debug)
  File "C:\Python26\lib\site-packages\Cantera\XML.py", line 35, in __init__
    self._xml_id = _cantera.xml_get_XML_File(src, debug)
error: 

************************************************
                Cantera Error!                  
************************************************


Procedure: ct2ctml
Error:   could not convert input file to CTML.
 Command line was: 
C:\Python26\pythonw.exe 
"C:\Users\Luigi\AppData\Local\Temp/.cttmp1300616959.pyw"> 
C:\Users\Luigi\AppData\Local\Temp/ct2ctml.log 2>&1

I use Cantera 1.8 with Python 2.6.6 and Matlab 2010a. My operating system is 
Windows 7 64 bit. 


The log file is:
Traceback (most recent call last):
  File "C:\Users\Luigi\AppData\Local\Temp/.cttmp1300619206.pyw", line 8, in <module>
    write()
  File "C:\Python26\lib\site-packages\ctml_writer.py", line 303, in write
    x.write(_name+'.xml')
  File "C:\Python26\lib\site-packages\ctml_writer.py", line 126, in write
    f = open(file,'w')
IOError: [Errno 13] Permission denied: 'gri30.xml'

I hope that you could hel me to solve this error

What steps will reproduce the problem?

1. Time dependent expansion of a Reactor wall using a Polynomial leads to an 
error message, as soon as the wall is defined. (AttributeError: Polynomial 
instance has no attribute '__float__') I am attaching a small script to 
reproduce the problem.

The error message on my computer is the following:

--------------------------------------------
Traceback (most recent call last):
  File "D:\Python\Cantera\Polygeneration\ReactorTest.py", line 20, in <module>
    w = Wall(left = r1, right = r2, K=K1, U=120.)
  File "C:\Python26\lib\site-packages\Cantera\Reactor.py", line 907, in __init__
    self.setExpansionRateCoeff(K)
  File "C:\Python26\lib\site-packages\Cantera\Reactor.py", line 973, in setExpansionRateCoeff
    _cantera.wall_setExpansionRateCoeff(self.__wall_id, k)
AttributeError: Polynomial instance has no attribute '__float__'
------------------------------------


What is the expected output? What do you see instead?
at that point there should be no output yet

What version of the product are you using? On what operating system?
Cantera 1.8, Python 2.6, Windows XP

Please provide any additional information below.

The code:

from Cantera import *
from Cantera.Reactor import *
import Cantera.Func as fu
Pin=1e5
Pfinal=1.1e5
K1=fu.Polynomial([1,1])
gas1 = GRI30() #importPhase('mmc1.cti')
gas1.set(T = 629.0, P = Pin, X = 'CH4:1.2, O2:1., N2:3.76')
r1 = Reactor(gas1, volume = 1.)
gas2 = GRI30()
gas2.set(T = 300.0, P = Pfinal, X = 'O2:21., N2:79.')
r2 = Reactor(gas2,volume=10.)
w = Wall(left = r1, right = r2, K=K1, U=120.)

What steps will reproduce the problem?
1.  If in Linux, open a terminal and type 'top' and watch the system's memory 
use.
2.  The following code reproduces the problem (You will need to terminate the 
session to stop):
from Cantera import *

R = 8314.0
Temp = 300
Pressure = 101325

gas = importPhase('gri30.cti','gri30')

while 1>0:
    Temp += 1
    Pressure += 30

    gas.set(T=Temp, P=Pressure)
    H2 = gas.enthalpies_RT()*R*Temp   
    Cp2 = gas.cp_R()*R      


What is the expected output? What do you see instead?
Expected Output:
The operating system's memory usage is constant while this executes.

Actual Output:
Viewing the memory usage while running this infinite loop reveals a steady 
increase until a memory allocation error occurs.

What version of the product are you using? On what operating system?
Cantera Version:  1.8.0 beta
Python Version: 2.7
OS: Fedora and Ubuntu 10 (Produced bug on both machines)

Please provide any additional information below.
I suspect this has to do with a pointer being changed before deallocating the 
old memory. I have confirmed this memory leak for both enthalpies_RT() and 
cp_R() methods. 

Also, once the script is terminated, the memory is freed.

The python script to produce this has been attached.

What steps will reproduce the problem?
1. In pyton 2.7 with Cantera 1.8-beta (CentOS 5.4) do:

from Cantera import *
P1 = 100000
T1 = 300
qfail = 'CH4:0.105 O2:0.21 N2:0.79'
qwork = 'CH4:1.0485   O2:2.095  N2:7.905'
mech = 'gri30.cti'
gas=IdealGasMix(mech)
gas.set(X=qwork,T=T1,P=P1)
gas.equilibrate('UV')
print gas

This works fine. However, replacing qwork with qfail will give the error:

Procedure: equilibrate
Error:   unsupported option


What version of the product are you using? On what operating system?
Cantera 1.8.0-beta, Python 2.7.1, CentOS 5.4

The error seems to come when there is exactly double amount O2 moles as CH4 
moles, i.e. the reaction is stoichiometric.

Attched my python script...

What steps will reproduce the problem?
1. Compile Cantera 1.8.0 beta with -D_GLIBCXX_DEBUG -D_GLIBCXX_DEBUG_PEDANTIC
2. Run a code without falloff reactions which hits 
GasKinetics::_update_rates_T()

What is the expected output?

Continuation of the code

What do you see instead?

/usr/include/c++/4.4/debug/vector:265:error: attempt to subscript container 
    with out-of-bounds index 0, but container only holds 0 elements.


What version of the product are you using? On what operating system?

Cantera 1.8.0 beta tarball, Ubuntu 10.04

Please provide any additional information below.

A fix:
On lines 70-73 of GasKinetics.cpp, change constructs like:
&m_data->m_rfn[0]
to constructs like:
m_data->m_rfn.empty()?NULL:&m_data->m_rfn[0]

The former probably behaves properly on most compilers, but I think it's 
technically invalid C++, and in any case the "false positive" here makes 
Cantera-linked applications harder to debug.

 Iam having some errors in building Cantera 1.7 with Visual C++ .NET. I
have reffered to "Building Cantera 1.7 with Visual C++ .NET", November 2006
version by DG Goodwin. 

1. Error 1 general error c10100b1: Failed to load file ". \ Release \
config_h.exe. The system can not find the file specified.         file:
Mt.exe                project:config_h

2. I have kept cantera and sundials folders under the same folder(slide
18), still it can not find sundials which are clearly present in the
sundials folder. Even when I use cantera_no_sundials.sln, I get this error.
If I use cantera.sln, then there are a lot of sundials it can not find.
Error 3 fatal error C1083: file (include) can not be opened: "sundials /
sundials_nvector.h ': No such file or directory
file: c: \ cantera-1.7.0-src \ cantera \ cantera \ src \ CVodesIntegrator.h
32             project: cantera

3.Error 6 error C4335: Mac file format identified. Convert the source file
in DOS or UNIX format.
file: c: \ cantera-1.7.0-src \ cantera \ ext \ f2c_libs \ arith.h         
     project: f2c_libs

4.Error 10 issues of the project output group '(name can not be found) "can
not be found. Either the group, the configuration or the project was
removed from the solution.
file: C: \ Cantera-1.7.0-src \ cantera \ win32 \ VC7 \ SetupCantera \
SetupCantera.vdproj                                project:SetupCantera

5.I don' want to use MATLAB and I have set my environment variable
MATLAB_CMD to REM.
Error 9 The source file "C: \ Cantera-1.7.0-src \ cantera \ cantera \
matlab \ cantera \ ctmethods.mexw32" for the file "ctmethods.mexw32", which
is in "[TARGETDIR] \ MATLAB \ toolbox \ cantera "is, can not be found. The
file is missing or blocked.
file: C: \ Cantera-1.7.0-src \ cantera \ win32 \ VC7 \ SetupCantera \
SetupCantera.vdproj           project:SetupCantera


What version of the product are you using? On what operating system?
Microsoft Visual Studio 9.0 ; Microsoft Windows XP Professional

my email: [email protected]

What steps will reproduce the problem?
1. Attempting to compile the latest version of Cantera 1.8 source code

What is the expected output? What do you see instead?
Expected output is an executable I can use to install Cantera.  Instead Visual 
Studio 2008 produces 35 errors, all of which stem from lines 944 - 955 in 
MolalityVPSSTP.cpp.  The error suggests the variables on these lines should be 
assigned values, but they are not.  Example:

error C2057: expected constant expression

What version of the product are you using? On what operating system?
The source code available on 8 October 2010, on WinXP SP3, with Visual Studio 
2008 and MATLAB 2008a.

Please provide any additional information below.

Add more, beginning with ideal phases

What steps will reproduce the problem?
1. compile the code by make


What is the expected output? What do you see instead?
cd Cantera/python; make minbuild
make[1]: Entering directory 
`/chalmers/users/jungfeng/Cantera/cantera-1.8.0-beta/Cantera/python'
(PY/bin/python3.1 setup.py build)
/bin/sh: PY/bin/python3.1: No such file or directory
make[1]: *** [minbuild] Error 127
make[1]: Leaving directory 
`/chalmers/users/jungfeng/Cantera/cantera-1.8.0-beta/Cantera/python'
make: *** [python] Error 2


What version of the product are you using? On what operating system?
I am trying to install :cantera-1.8.0-beta

My computer RedHat Linux 7 64bit system

Please provide any additional information below.

What steps will reproduce the problem?
1. Compile under Debian 64 bit with
PYTHON_PACKAGE=${PYTHON_PACKAGE:="default"} (see attached preconfig file). 
In the preconfig file there is no warning (see attached pre file). 

Results in the error as per attached file.


If the compilation is made with PYTHON_PACKAGE=${PYTHON_PACKAGE:="minimum"}
the process goes on smoothly but without the python modules.

There is something missing? or some additional package is needed?

Regards
Luca

What steps will reproduce the problem?
1. Building the Cantera distribution as provided
2. Using blas and lapack libraries from another source in any code
3. Using Cantera within that same code

What is the expected output? What do you see instead?
Everything is happening behind the scenes in my code, but it's wreaking all 
sorts of havoc and seems to be resulting in memory errors that Valgrind won't 
catch.  I've most likely been chasing errors in my code associated with this 
incompatibility for several years.

What version of the product are you using? On what operating system?
cantera-1.8.0-beta, Linux

Please provide any additional information below.
Bundling versions of blas and lapack with Cantera is a bad idea and can cause 
major problems for users that use other blas and lapack libraries in their code 
directly, or through the inclusion of other external software libraries.  
Please remove the blas and lapack libraries that are included with the Cantera 
distribution and let those currently using it know of a very likely 
compatibility issue with the current version.  Thanks.

What steps will reproduce the problem?
1.run the module: rxnpath1.py using IDLE
2.
3.

What is the expected output? What do you see instead?
To product a jpg format pciture for the reaction pathway.
But, only a rxnpath2.dat file was producted.

What version of the product are you using? On what operating system?
Cantera-1.7.0-win32-py2.5.exe
operating system is Window XP

Please provide any additional information below.
I ma just new user of Python and Cantera. It's very appreciative if someone can 
help me to use misc demo produce reaction pathway picture.  

The virtual parent object SpeciesThermoInterpType has a field
m_speciesIndex. Children of the object such as ShomatePoly.h have a field
m_index. These fields are duplicates of one another.

Fix the problem by eliminating redundancy in the child objects. Then, see
if this affects existing code.

Currently when there is an error in an XML file, not enough information  is 
printed out for the user to fix the error. More information concerning the file 
name and the semantics of the error needs to be given to the user. This will 
require more structure to be added to the XML file. Additional fields for the 
file name should be added, for example.

What steps will reproduce the problem?
1. Using Cantera toolbox in Matlab: Define water state (i.e. w=Water;)
2. set(w,'T',647.25,'P',10001000);

What is the expected output? What do you see instead?
Expected: (what I get with T rounded to 647)
water:

        temperature             647  K
           pressure     1.0001e+007  Pa
            density          40.914  kg/m^3
   mean mol. weight          18.016  amu
     vapor fraction               1 

                           1 kg            1 kmol
                        -----------      ------------
           enthalpy    -1.29592e+007      -2.335e+008     J
    internal energy    -1.32036e+007      -2.379e+008     J
            entropy          9603.3        1.73e+005     J/K
     Gibbs function    -1.91725e+007      -3.454e+008     J
  heat capacity c_p          3438.8       6.195e+004     J/K
  heat capacity c_v         2126.22       3.831e+004     J/K

What I see instead:
??? Error using ==> ctmethods


************************************************
                Cantera Error!
************************************************


Procedure: tpx::Substance::update_sat
Error:   wrong root found for sat. liquid or vapor at P = 2.20795e+007

Error in ==> thermo_set at 5
  i = ctmethods(20,n,-job,a);

Error in ==> ThermoPhase.setPressure at 11
thermo_set(a.tp_id,1,p);
Error in ==> Solution.set at 156
    setPressure(a, pval);

What version of the product are you using? On what operating system?
Cantera-1.7.0.win32-py2.5
Windows XP version 5.1 with Service pack 2

Please provide any additional information below.
I can't see any pattern why this happens with some temperature values but not 
others.  Any insight would be GREATLY appreciated!  Thank you!

hi

im a little bit confused where to send this bug report to. 
are you going to continue working on sourceforge or is this the new development 
home of cantera?

however in the python bindings in Cantera-1.7.1.msi from sourceforge is a 0 
Byte big CompositionFrame.py in Mixmaster. This will result in an error when 
starting mixmaster.py
using the CompositionFrame.py from cantera 1.6 solved the problem.

regards
Christian Degenkolb

When i compile Cantera 1.8 demos with Microsoft Visual Studio Professional 2010 
the software return me a following error:

LINK : fatal error LNK1104: cannot open file 'NVEC_SER_d.lib'

I have searched this .lib in my Pc and online but i cannot find this library. 
I hope that somebody could help me.
Best Regards
Luigi

N.B. I have windows 7 64 bit. I have the same error with Cantera 32bit and 
Python 2.6 32bit and with Cantera 64bit and Python 2.6 64bit 

Dear Cantera users,
I am doing a simulation on HCCI engine and trying to convert isooctance from 
Chemkin (input,thermal, transport) to cti and ctml files. I have received below 
error. Anyone has experienced difficulties in converting isooctane to cti or 
ctml files? 
I am running Cantera 1.8 on Matlab R2010a with Windows 7 64-bit version. Please 
advise.

 ct2ctml: throw cantera error 
??? Error using ==> ctmethods


************************************************
                Cantera Error!
************************************************


Procedure: ct2ctml
Error:   could not convert input file to CTML.
 Command line was:
C:\Python26\python.exe 
"C:\Users\ABDULA~1\AppData\Local\Temp/.cttmp1305397449.pyw">
C:\Users\ABDULA~1\AppData\Local\Temp/ct2ctml.log 2>&1

Error in ==> XML_Node.XML_Node at 11
   x.id = ctmethods(10,15,0,src); % newxml(name)

Error in ==> Solution.Solution at 30
doc = XML_Node('doc',src);

Error in ==> importPhase at 7
  s = Solution(file, name);


For those who has the answer, please reply or email me personally at 
[email protected].

thanks.

What steps will reproduce the problem?
I define de function 1 + 0.1*cos(628.3185*x) with the matlab command:
g = Func('fourier', 1, [2, 2*pi*freq ; eps/100, 0.0]);
but when i try to evaluate the function g(1) the results is 1.1 instead of 
0.997. 
I use Cantera-1.8.r444-amd64 with Windows 7 and Matlab R2010a.
I hope that somebody could help me.
Thanks
Luigi 

In the python demo flames/npflame1, the pressure setting as it is right now 
does not work: You can define a pressure in line 17, but this value is never 
used afterwards.

Solution: Include the line
 gas.setPressure(p)
after line 53.

So far, I don't get converging solutions for higher pressures (and pure H2/O2), 
but at least the pressure setting seems to work...

Needed for heterogenius chem

What steps will reproduce the problem?
1. After running ./preconfig, I run make
2. When make opens up Matlab and starts to link ctmethods.mexmaci64, it throws 
a linking error.

What is the expected output? What do you see instead?
I expect that make runs successfully and I'm able to install Cantera. Instead I 
get this:

-> gcc-4.0 -O -Wl,-twolevel_namespace -undefined error -arch x86_64 
-Wl,-syslibroot,/Developer/SDKs/MacOSX10.6.sdk -mmacosx-version-min=10.5 
-bundle 
-Wl,-exported_symbols_list,/Applications/MATLAB_R2009b.app/extern/lib/maci64/mex
Function.map -o  "ctmethods.mexmaci64"  ctmethods.o ctfunctions.o xmlmethods.o 
phasemethods.o thermomethods.o kineticsmethods.o mixturemethods.o 
transportmethods.o reactormethods.o reactornetmethods.o wallmethods.o 
flowdevicemethods.o funcmethods.o onedimmethods.o surfmethods.o  
-L/Users/jarodmccormick/Desktop/cantera-1.7.0/build/lib/i386-apple-darwin10.7.0 
-lclib -luser -loneD -lzeroD -ltransport -lcantera -lcvode -lctmath -ltpx 
-lctf2c -lconverters -lSystem -L/Applications/MATLAB_R2009b.app/bin/maci64 -lmx 
-lmex -lmat -lstdc++

Undefined symbols:
  "_dgbtrf_", referenced from:
      Cantera::BandMatrix::factor()     in libcantera.a(BandMatrix.o)
  "_dgbtrs_", referenced from:
      Cantera::BandMatrix::solve(int, double*)in libcantera.a(BandMatrix.o)
  "_dgemv_", referenced from:
      Cantera::multiply(Cantera::DenseMatrix const&, double const*, double*)in libcantera.a(DenseMatrix.o)
      Cantera::DenseMatrix::mult(double const*, double*) constin libcantera.a(DenseMatrix.o)
      Cantera::increment(Cantera::DenseMatrix const&, double const*, double*)in libcantera.a(DenseMatrix.o)
      Cantera::L_Matrix::mult(double const*, double*) constin libtransport.a(MultiTransport.o)
      Cantera::L_Matrix::mult(double const*, double*) constin libtransport.a(MultiTransport.o)
      Cantera::L_Matrix::mult(double const*, double*) constin libtransport.a(MultiTransport.o)
  "_dgetrf_", referenced from:
      Cantera::invert(Cantera::DenseMatrix&, int)in libcantera.a(DenseMatrix.o)
      Cantera::solve(Cantera::DenseMatrix&, Cantera::DenseMatrix&)in libcantera.a(DenseMatrix.o)
      Cantera::solve(Cantera::DenseMatrix&, double*)in libcantera.a(DenseMatrix.o)
      Cantera::MultiTransport::getMassFluxes(double const*, double const*, double, double*)in libtransport.a(MultiTransport.o)
      Cantera::MultiTransport::getSpeciesFluxes(int, double*, int, double const*, int, double*)in libtransport.a(MultiTransport.o)
  "_dgetri_", referenced from:
      Cantera::invert(Cantera::DenseMatrix&, int)in libcantera.a(DenseMatrix.o)
  "_dgetrs_", referenced from:
      Cantera::solve(Cantera::DenseMatrix&, Cantera::DenseMatrix&)in libcantera.a(DenseMatrix.o)
      Cantera::solve(Cantera::DenseMatrix&, double*)in libcantera.a(DenseMatrix.o)
      Cantera::MultiTransport::getMassFluxes(double const*, double const*, double, double*)in libtransport.a(MultiTransport.o)
      Cantera::MultiTransport::getSpeciesFluxes(int, double*, int, double const*, int, double*)in libtransport.a(MultiTransport.o)
ld: symbol(s) not found
collect2: ld returned 1 exit status

    mex: link of ' "ctmethods.mexmaci64"' failed.

??? Error using ==> mex at 221
Unable to complete successfully.

Error in ==> buildux at 3
mex -v private/ctmethods.cpp private/ctfunctions.cpp ...

Error in ==> setup at 2
buildux


What version of the product are you using? On what operating system?
This problem happens in both 1.7 and 1.8 when compiling on a Mac OS X 10.6.7 
(Snow Leopard). I am currently trying to install this with 2009b.

Please provide any additional information below.

What steps will reproduce the problem?
1. Any statement like f=Sin(omega=1.) or f=Cos()leads to a python crash.
2.
3.

What is the expected output? What do you see instead?
I would not expect any output in this line

What version of the product are you using? On what operating system?
Cantera 1.8, Windows XP, python2.6 (pythonxy)

Please provide any additional information below.

One can use the Fourier() function instead, this works without problems.
But regarding the Func.py file it is confusing, that Sin() and Cos() is
probably not yet properly implemented.

What steps will reproduce the problem?

There is a bug which affects the specification of time-stepping and steady 
state tolerances for all one-dimensional flame simulations. The problem is an 
implementation issue that can be tracked back to the initialization routine for 
the Newtonian solver used for the steady-state and transient calculations. The 
tolerances used by the Newton solver depend on a switching mechanism which is 
supposed to set the member variable "m_rdt'' in the Domain1D class equal to 
zero when the steady state solution is to be obtained. This is not being done 
when the solver switches from time-stepping to the steady-state calculation.

What is the expected output? What do you see instead?

Steady state tolerances have no bearing on the calculation. Right now, 
time-stepping tolerances are being used in the criteria for convergence for 
both the sudo-temporal and steady-state calculations. This will lead to 
solutions that are poorly converged if the user has specified loose 
time-stepping tolerances.

What version of the product are you using? On what operating system?

This problem is found in all versions.

Please provide any additional information below.

I fixed this bug in my own source in the following way:

The first step was to add a new member function to the public access level of 
the OneDim class which overloads the function OneDim::setSteadyState() by 
creating a new function of the same name in the file.

This function uses the same method used to switch over to the transient 
settings in OneDim::initTimeInteg(). It reads in the solution vector and cycles 
through these objects setting the member variable m_rdt = 0 using the member 
function Domain1D::setSteadyMode().

The overloaded function is called in OneDim::timeStep().

What steps will reproduce the problem?
1.air
2.water
3.

What is the expected output? What do you see instead?
>> air

 **** WARNING ****
 For species O, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  1,99401e+012.
    Value computed using high-temperature polynomial: 9,99004e+011.


 **** WARNING ****
 For species O, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  3,98502e+011.
    Value computed using high-temperature polynomial: 1,99751e+011.


 **** WARNING ****
 For species O, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  4,98003e+011.
    Value computed using high-temperature polynomial: 2,49669e+011.


 **** WARNING ****
 For species O2, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  2,99101e+012.
    Value computed using high-temperature polynomial: -1,99801e+012.


 **** WARNING ****
 For species O2, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  5,97753e+011.
    Value computed using high-temperature polynomial: -3,99502e+011.


 **** WARNING ****
 For species O2, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  7,47004e+011.
    Value computed using high-temperature polynomial: -4,99337e+011.


 **** WARNING ****
 For species N, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  2.
    Value computed using high-temperature polynomial: -1,997e+012.


 **** WARNING ****
 For species N, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  2,005.
    Value computed using high-temperature polynomial: -3,9925e+011.


 **** WARNING ****
 For species N, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  17,8155.
    Value computed using high-temperature polynomial: -4,99e+011.


 **** WARNING ****
 For species NO, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  1,991e+012.
    Value computed using high-temperature polynomial: -3,994e+012.


 **** WARNING ****
 For species NO, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  3,9775e+011.
    Value computed using high-temperature polynomial: -7,98501e+011.


 **** WARNING ****
 For species NO, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  4,97e+011.
    Value computed using high-temperature polynomial: -9,98002e+011.


 **** WARNING ****
 For species NO2, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  6,998e+012.
    Value computed using high-temperature polynomial: -9,99008e+011.


 **** WARNING ****
 For species NO2, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  1,3995e+012.
    Value computed using high-temperature polynomial: -1,99753e+011.


 **** WARNING ****
 For species NO2, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  1,74933e+012.
    Value computed using high-temperature polynomial: -2,49671e+011.


 **** WARNING ****
 For species N2O, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  -1,991e+012.
    Value computed using high-temperature polynomial: -8,99901e+012.


 **** WARNING ****
 For species N2O, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  -3,9775e+011.
    Value computed using high-temperature polynomial: -1,79975e+012.


 **** WARNING ****
 For species N2O, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  -4,97e+011.
    Value computed using high-temperature polynomial: -2,24967e+012.


 **** WARNING ****
 For species N2, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  -1,995e+012.
    Value computed using high-temperature polynomial: -5,999e+012.


 **** WARNING ****
 For species N2, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  -3,98751e+011.
    Value computed using high-temperature polynomial: -1,19975e+012.


 **** WARNING ****
 For species N2, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  -4,98335e+011.
    Value computed using high-temperature polynomial: -1,49967e+012.

   air:

        temperature             300  K
           pressure         -1,#IND  Pa
            density         -1,#IND  kg/m^3
   mean mol. weight         -1,#IND  amu

                           1 kg            1 kmol
                        -----------      ------------
           enthalpy         -1,#IND           -1,#IO     J
    internal energy         -1,#IND           -1,#IO     J
            entropy         -1,#IND           -1,#IO     J/K
     Gibbs function         -1,#IND           -1,#IO     J
  heat capacity c_p         -1,#IND           -1,#IO     J/K
  heat capacity c_v         -1,#IND           -1,#IO     J/K

                            X                 Y          Chem. Pot. / RT    
                      -------------     ------------     ------------
                  O        -1,#IND          -1,#IND     
                 O2        -1,#IND          -1,#IND     
                  N        -1,#IND          -1,#IND     
                 NO        -1,#IND          -1,#IND     
                NO2        -1,#IND          -1,#IND     
                N2O        -1,#IND          -1,#IND     
                 N2        -1,#IND          -1,#IND     
                 AR        -1,#IND          -1,#IND     

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%5
water


 **** WARNING ****
 For species H2O, discontinuity in cp/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  9,95006e+011.
    Value computed using high-temperature polynomial: 9,90999e+011.


 **** WARNING ****
 For species H2O, discontinuity in h/RT detected at Tmid = 1000
    Value computed using low-temperature polynomial:  1,98752e+011.
    Value computed using high-temperature polynomial: 1,9775e+011.


 **** WARNING ****
 For species H2O, discontinuity in s/R detected at Tmid = 1000
    Value computed using low-temperature polynomial:  2,48336e+011.
    Value computed using high-temperature polynomial: 2,47e+011.
??? Unexpected unknown exception from MEX file.

Error in ==> phase_get at 5
  i = ctmethods(30,n,job,a);

Error in ==> ThermoPhase.display at 2
phase_get(thermo_hndl(self), 15, 1);

What version of the product are you using? On what operating system?
1. Cantera-1.7.0
2. numarray-1.5.2.win32-py2.5
3. numpy-1.0.4.win32-p3-py2.5
4.python-2.5.2

on the operating system windows vista and xp windows on matlab 

Please provide any additional information below.

i'm using cantera to calculate the combustion gas properties into of heat 
exchanger.   

What steps will reproduce the problem?
1. I.m able to compile and use cantera 1.8 Rev 444 on that Ubuntu machine
flawlessly!
2. However with BUILD_THREAD_SAFE=${BUILD_THREAD_SAFE:="y"} and the Ubuntu
installation of boost and adjusted paths I get into compiling pretty deep
but end with the error messages 
VPSSMgrFactory.cpp: In member function ‘virtual void
Cantera::VPSSMgrFactory::deleteFactory()’:
VPSSMgrFactory.cpp:203: error: ‘species_thermo_mutex’ was not declared in
this scope
make[2]: *** [VPSSMgrFactory.o] Fehler 1
make[2]: Verlasse Verzeichnis '/home/gl/cantera/Cantera/src/thermo'
make[1]: *** [all] Fehler 2
make[1]: Verlasse Verzeichnis '/home/gl/cantera/Cantera/src'
make: *** [kernel] Fehler 2

3. Iḿ not sure wether my setup is wrong (see attached preconfig file  or if
there is a flaw in cantera. Maybe some expert can give me advise here! 

Thanks in advance
Gregor  

Hello guys,

I need a bit of help on converting chemkin files to matlab readable format.

the reactions are given in chemkin file ...

mail me on [email protected]

The Matlab Reactor interface is missing several functions for prescribing
time-dependent properties, specifically Wall.setVelocity, Wall.setHeatFlux,
and MassFlowController.setFunction. The attached patch enables these
functions, and allows display of input functions defined as Fourier series.

The patch also adds the missing function ThermoPhase.massFraction.

What steps will reproduce the problem?
1. edit 'preconfig' to disable "ideal solutions" and "electrolytes", but
with full python support.
---------------------
# This flag enables the inclusion of ideal solution capabilities
WITH_IDEAL_SOLUTIONS=${WITH_IDEAL_SOLUTIONS:="n"}

# Enable expanded electrochemistry capabilities, include thermo
# models for electrolyte solutions
WITH_ELECTROLYTES=${WITH_ELECTROLYTES:="n"}
-------------------------------
2. configure && make

What is the expected output? What do you see instead?
During make You get:
----------------------
touch src/pycantera.cpp 
/bin/rm -f _build
(CXX="g++"; export CXX; CC="g++"; export CC; CFLAGS="-O3 -Wall     -fPIC";
export CFLAGS; PURIFY=""; export PURIFY; /usr/bin/python2 setup.py build)
  File "setup.py", line 51
    need_cathermo = 
                   ^
SyntaxError: invalid syntax
make: *** [_build] Error 1
----------------------

What version of the product are you using? On what operating system?
cantera-1.8.0-beta, ubuntu-9.10 x86_64

Please provide any additional information below.

NEED_CATHERMO is defined in configure.in as:
----------
NEED_CATHERMO=
COMPILE_IDEAL_SOLUTIONS=0
if test "$WITH_IDEAL_SOLUTIONS" = "y"; then
   AC_DEFINE(WITH_IDEAL_SOLUTIONS)
   NEED_CATHERMO=1 
   COMPILE_IDEAL_SOLUTIONS=1
fi
AC_SUBST(COMPILE_IDEAL_SOLUTIONS)

COMPILE_ELECTROLYTES=0
if test "$WITH_ELECTROLYTES" = "y"; then
   AC_DEFINE(WITH_ELECTROLYTES)
   NEED_CATHERMO=1 
   COMPILE_ELECTROLYTES=1
fi
AC_SUBST(COMPILE_ELECTROLYTES)
AC_SUBST(NEED_CATHERMO)
----------

That is: NEED_CATHERMO is either 1 or empty string. 
It is later used as:

Line 51 of file Cantera/python/setup.py.in is:
-----
need_cathermo = @NEED_CATHERMO@
-----

Probably NEED_CATHERMO should use 0 as false value (instead of empty
string)? Or it should be inserted into python code as string, not as a number.

I'm computing Matlab on several nodes.
In each node I've different temperature, mass fractions, density passe to a 
class solution with set(gas, ...).
After that I'm defining a reactor with this gas inside and run the method 
advance to compute the mixture after an amount of time.

This runs for several loops, but randomly Matlab crashes brutally (no error, no 
sound, nothing just the disapearance of the window and the processus in tasks 
manager)...


I'm expected no crash !


Matlab 7.4.0 (R2007a) + Cantera1.6.0win32 On WinXP 32bit Pro SP3.



I will try with other methods like ode_reactor, but advance is so much faster...

What steps will reproduce the problem?
1
2.
3.

What is the expected output? What do you see instead?


What version of the product are you using? On what operating system?


Please provide any additional information below.

What steps will reproduce the problem?
1. Compile cantera with libatlas, or with the lapack that comes with openSuse
2. in matlab: gas=GRI30
3. equilibrate(gas, 'HP')

What is the expected output? What do you see instead?
Matlab crashes with the following message:
"on entry to dgetrf parameter number  4 had an illegal value" 

What version of the product are you using? On what operating system?
openSuse 11.3, x64
Cantera 1.8 (svn/cantera18/trunk/)
lapack 3.2.1-7.1 (openSuse)
libatlas 3.8.3-29.1 

Please provide any additional information below.
Everything works normal when I use the lapack from cantera

What steps will reproduce the problem?
1. function f = ck2cti('mech.dat', 'therm.dat')
2.
3.

What is the expected output? What do you see instead?
Expected output should be CHEMKIN files beeing read in MATLAB command
prompt. Instead it gives error as following:

Error: File: Mechanism.m Line: 1 Column: 21
Unexpected MATLAB expression.

What version of the product are you using? On what operating system?
Cantera1.7.0.win32-py.2.5.exe

Please provide any additional information below.

please email [email protected] if there are is any information.

I think that I need a ctmethods.mexw64 instead of the ctmethods.mexw32 
included with the windows install. 

Can someone familiar with compiling these make one available for download? 

What version of the product are you using? On what operating system?
Cantera 1.7.0 installed from .msi file
Windows 7 Pro. 
Matlab R2009b 64bit

Most projects only need the following steps to install in linux:

1. Install deps
2. ./configure < --foo=bar --baz=fizz > && make && make install

but the Cantera install process involves editing a pre-pre-configure script! I 
believe that, even though Cantera has to support multiple platforms and a mess 
of languages, that streamlining the configure step to `./configure` should work 
on most platforms.

Dear Cantera users,
I am doing a simulation on HCCI engine and trying to convert isooctance from 
Chemkin (input,thermal, transport) to cti and ctml files. I have received below 
error. Anyone has experienced difficulties in converting isooctane to cti or 
ctml files? 
I am running Cantera 1.8 on Matlab R2010a with Windows 7 64-bit version. Please 
advise.

 ct2ctml: throw cantera error 
??? Error using ==> ctmethods


************************************************
                Cantera Error!
************************************************


Procedure: ct2ctml
Error:   could not convert input file to CTML.
 Command line was:
C:\Python26\python.exe 
"C:\Users\ABDULA~1\AppData\Local\Temp/.cttmp1305397449.pyw">
C:\Users\ABDULA~1\AppData\Local\Temp/ct2ctml.log 2>&1

Error in ==> XML_Node.XML_Node at 11
   x.id = ctmethods(10,15,0,src); % newxml(name)

Error in ==> Solution.Solution at 30
doc = XML_Node('doc',src);

Error in ==> importPhase at 7
  s = Solution(file, name);


For those who has the answer, please reply or email me personally at 
[email protected].

thanks.

Hi everybody,

I would like to comute a counterflow premixed flame with Cantera but I do not 
know how I can do it ?
I know to comute a non premixed counterflame but is it possible to run a 
premixed one ?

Thanks for your help,

Adrien.

What version of the product are you using? On what operating system?

Cantera 1.8.0-beta on Linux

Please provide any additional information below.

*****************What steps will reproduce the problem?
1.Use this mechanism (cti) file:

units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "gas",
      elements = " Ar  H  N  O  Cl ",
      species = """ HNO  NH3  NH2  NO """,
      reactions = "all",
      transport = "Mix",
      initial_state = state(temperature = 300.0,
                        pressure = OneAtm)    )
species(name = "HNO",
    atoms = " H:1  N:1  O:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  4.533491600E+00,  -5.669617100E-03,
                1.847320700E-05,  -1.713709400E-08,   5.545457300E-12,
                1.154829700E+04,   1.749841700E+00] ),
       NASA( [ 1000.00,  6000.00], [  2.979250900E+00,   3.494405900E-03,
               -7.854977800E-07,   5.747959400E-11,  -1.933591600E-16,
                1.175058200E+04,   8.606372800E+00] )
             ),
    transport = gas_transport(
                     geom = "nonlinear",
                     diam =     3.49,
                     well_depth =   116.70,
                     rot_relax =     1.00),
    note = "And93"
       )
species(name = "NH3",
    atoms = " N:1  H:3 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  4.286027400E+00,  -4.660523000E-03,
                2.171851300E-05,  -2.280888700E-08,   8.263804600E-12,
               -6.741728500E+03,  -6.253727700E-01] ),
       NASA( [ 1000.00,  6000.00], [  2.634452100E+00,   5.666256000E-03,
               -1.727867600E-06,   2.386716100E-10,  -1.257878600E-14,
               -6.544695800E+03,   6.566292800E+00] )
             ),
    transport = gas_transport(
                     geom = "nonlinear",
                     diam =     2.92,
                     well_depth =   481.00,
                     dipole =     1.47,
                     rot_relax =    10.00),
    note = "J 6/77"
       )
species(name = "NH2",
    atoms = " N:1  H:2 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  4.204002900E+00,  -2.106138500E-03,
                7.106834800E-06,  -5.611519700E-09,   1.644071700E-12,
                2.188591000E+04,  -1.418424800E-01] ),
       NASA( [ 1000.00,  6000.00], [  2.834742100E+00,   3.207308200E-03,
               -9.339080400E-07,   1.370295300E-10,  -7.920614400E-15,
                2.217195700E+04,   6.520416300E+00] )
             ),
    transport = gas_transport(
                     geom = "nonlinear",
                     diam =     2.65,
                     well_depth =    80.00,
                     polar =     2.26,
                     rot_relax =     4.00),
    note = "And89"
       )
species(name = "NO",
    atoms = " N:1  O:1 ",
    thermo = (
       NASA( [  200.00,  1000.00], [  4.218476300E+00,  -4.638976000E-03,
                1.104102200E-05,  -9.336135400E-09,   2.803577000E-12,
                9.844623000E+03,   2.280846400E+00] ),
       NASA( [ 1000.00,  6000.00], [  3.260605600E+00,   1.191104300E-03,
               -4.291704800E-07,   6.945766900E-11,  -4.033609900E-15,
                9.920974600E+03,   6.369302700E+00] )
             ),
    transport = gas_transport(
                     geom = "linear",
                     diam =     3.62,
                     well_depth =    97.53,
                     polar =     1.76,
                     rot_relax =     4.00),
    note = "RUS 78"
       )
reaction(  "NH2 + HNO => NH3 + NO",  [5.87000E+02, 2.95, -3469.3],
         options = ["duplicate"])
reaction(  "NH3 + NO => NH2 + HNO",  [1.46000E+03, 3.12, 54404.1])
reaction(  "NH2 + HNO <=> NH3 + NO",  [7.83000E-08, 5.29, -468.9],
         options = ["duplicate"])
reaction(  "NH2 + HNO <=> NH3 + NO",  [1.49000E-12, 6.41, -1818.1],
         options = ["duplicate"])
falloff_reaction( "NH2 + HNO (+ M) <=> NH3 + NO (+ M)",
         kf = [8.37000E+13, 0.22, 51.7],
         kf0   = [2.32000E+53, -8.13, 2859.3])

2.  Calling from a C subroutine (not sure where exactly it dies):
      gas= new IdealGasMix(string(mechfile));
      tr= newTransportMgr("Mix", &*gas, 1);

*****************************What do you see?

terminate called after throwing an instance of 'Cantera::CanteraError'

*****************************What version of the product are you using? On what 
operating system?

Cantera-1.7.0, on Linux operating system

**************************Please provide any additional information below.

Removing the reaction:

reaction(  "NH3 + NO => NH2 + HNO",  [1.46000E+03, 3.12, 54404.1])

from the above mechanism makes it work fine.  This reaction set (5 reactions) 
is just part of a much larger mechanism, but this reaction sequence is where 
the problem comes up.  I converted the entire mechanism from Chemkin format via 
ck2cti.  During that process, ck2cti had me declare 3 of the 4 normal reactions 
as duplicates, but not the reaction in question (fall off reactions are 
obviously handled separately as I get no warnings/errors from Cantera/ck2cti 
about it).  I'm guessing that I'm over-specifying something here, but not sure 
exactly what is happening with Cantera in the background and what would fix it. 
 I  tried to declare the reaction in question as a duplicate as well, but that 
doesn't seem to make any difference.  Cantera still throws the same error.  For 
anything else, I'd probably just delete the single reaction and continue on, 
but I know that this is still a package in development and it took me a good 
three hours to track the problem down, so I thought I'd let you know about it 
and possibly save someone some time in the future.

mix gas object in this file is undefined resulting in an error when trying to 
use this function. mix needs to be replaced by s which is a gas object that is 
passed to this function. The issue was discovered when exercising the stoich.py 
example.

What steps will reproduce the problem?
1. When a gas phase object (GRI30 or others) in  a reactor is advanced in
time, it happens sometimes that concentrations of species in negligible
concentrations (mole fractions) get negative. If the entropy or free
enthalpy is needed, their values get "nan".

I can check for this myself and set the negative concentrations to zero in
my Python script. But a general solution seems more appropriate.

Wouldn't it be better to check  for (no-physical) negative mole fractions
in the integration routine and set them to zero, if the concentration is
negligible (at least as an opttion) and setting an error flag  or warning
flag otherwise?
2.
3.

What is the expected output? What do you see instead?

I am expecting a numeric value for entropy intead of "nan".

What version of the product are you using? On what operating system?
Cantera 1.8 ; Python 2.6, Windows XP

Please provide any additional information below.

Description of the task.
I'd like to use the thermodynamic properties for the species in the 
"nasa_condensed.xml". Does anyone have access to a corresponding file that 
includes the desnsity data for these species?

Thanks
Jide Kolade


Estimated completion date

What steps will reproduce the problem?
1.I want to calculate the pure species mass fluxes using the function 
getSpeciesFluxes(...), as gas.speciesFluxes(...), where "gas" is the instance, 
created with IdealGasMix().
2.In my header I write "from Cantera.Tranport import *" 

What is the expected output? What do you see instead?
For the mixed-averaged transport model activated in my main program I would 
expect the pure species fluxes to be available to calculate, because 
the instance "gas",  ( which is a solution instance, which inherits from 
Transport class) should have the attribute called "speciesFluxes". But instead 
it says that that instance has no attribute called "speciesFluxes".

What version of the product are you using? On what operating system?
I am using version 1.7 in Windows, with a python interface

Please provide any additional information below.
I've checked "Transport.py" in the the directory 
"C:\Python-2.4\Lib\site-packages\Cantera", and as expected, getSpeciesFluxes() 
function is not defined (although it is defined in the .cpp files and .h 
files). And obviously, the other functions defined there work well in my main 
python program. I've tried to add the definition of the function I want as "def 
speciesFluxes(...) ... return() ", but then the problem is that what I am 
returning, "_cantera.tran_speciesFluxes(...)", should be defined in the module 
"_cantera", which is imported at the header of Transport.py, but I can't find 
it! 

What version of the product are you using? On what operating system?

cantera-1.8.0-beta on Suse Linux

Please provide any additional information below.

Is it possible to use Reactors in Fortran? I can't seem to find the right
modules. 

What steps will reproduce the problem?
1. Supplying the Debye Huckel Model as a thermodynamics phase model
2. supplying one or more species of that phase as having the HKFT standard
state model
3.

What is the expected output? What do you see instead?
The program error exits.

Please use labels and text to provide additional information.
  Generally, we're trying to separate out the specification of the standard
state model for species from the specification of the equation of state and
the activity coefficient model that occurs at the "phase" level. This is a
good example of a failure to do this. 
   To fix this problem, the code for initialization of the standard states
should be moved from child objects up to parent objects so that it only
occurs in as few places/files/objects as is necessary.

What steps will reproduce the problem?
1. Using critTemperature, critPressure, satTemperature,
setState_satVapor, or setState_satLiquid with water from liquidvapor.cti 
2. Plot vapor dome and heat pump cycle for hfc134a, results appear slanted
from correct answers

What is the expected output? What do you see instead?
1. Critical and saturation values should be returned, and sat. states
defined, however, errors are returned
2. Vapor dome and heat pump cycle plots that are generated don't match
published data

What version of the product are you using? On what operating system?
Cantera 1.7.1 through matlab on Windows 7.

Please provide any additional information below.
All critical and saturated functions work properly in Cantera 1.6.1.,
hfc134a issues appear in both versions.

What steps will reproduce the problem?
1. cat > test.cti << EOR
ideal_gas(
    name = "test",
    elements = " C H O ",
    species = "gri30: O2 CH4",
    initial_state = state(temperature = 298.0, pressure = 100000.0))
EOR
2. python -c '
import Cantera
g = Cantera.importPhase("./test.cti")
g.equilibrate("TP",loglevel=1)'
3.

What is the expected output? What do you see instead?

Expected perhaps an exception: "number of species cannot be less than the 
number of elements." Instead, Cantera aborts with:

terminate called after throwing an instance of 'std::length_error'
  what():  vector::_M_fill_insert
Aborted

which is, I think, stdlib complaining about a string being longer than the 
maximum allowed.

What version of the product are you using? On what operating system?

1.8.0 from http://cantera.googlecode.com/svn/cantera18/branches/Revision_1.8.0/

RHEL5/x86_64/intel c++ 11.0

Please provide any additional information below.

It seems there was a check for this in ChemEquil.cpp (line 122-125), but it's 
commented out in 1.8. Can ChemEquil equilibrate a system with less species than 
elements (m_kk < m_mm)? If not, should the check be uncommented?

Thanks!

What version of the product are you using? On what operating system?
1.8.0 - beta (RHEL/64bit)

Please provide any additional information below.



Are there any plans to add zero-dimensional reactors to the Cantera Fortran
90 module?

Thanks,
Radu

What steps will reproduce the problem?

There is a bug in the code that prevents the refinement procedure from 
functioning properly. The length of spacing between grid points "dz" is used to 
determine whether points should be added based on curvature (line 155 in 
refine.cpp). dz is not calculated  before these decisions are made, which 
breaks the curvature check.

What is the expected output? What do you see instead?

1D flames are not being refined based on curvature. This leads to 
under-resolved solutions.

What version of the product are you using? On what operating system?

This bug is found in all versions.

Please provide any additional information below.

Provide a how-to document for windows installation. 

There are various ones out there already. Andrew Colclasure has one that
will provide an excellent start. It just has to be updated and verified
against a few user's experiences, and it should work.

What steps will reproduce the problem?
1. compilation of SVN code

What is the expected output? What do you see instead?

 VCS NonIdeal equilibrium solver is not compiled

What version of the product are you using? On what operating system?

 SVN code / 1.8beta tarball

Please provide any additional information below.

 fixed by including the following line at the end of preconfig:

export WITH_VCSNONIDEAL