Rebaselined a few problem.s
This commit is contained in:
Harry Moffat
parent
267b26c53f
commit
22ba9fd676
8 changed files with 2805 additions and 1231 deletions
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@ -17,10 +17,6 @@ PROG_NAME = nacl_equil
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# and from C/C++ separately
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OBJS = nacl_equil.o
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# Location of the current build. Will assume that tests are run
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# in the source directory tree location
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src_dir_tree = 0
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# additional flags to be passed to the linker. If your program
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# requires other external libraries, put them here
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LINK_OPTIONS =
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@ -46,7 +42,6 @@ CXX = @CXX@
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#
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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INCLUDE_DIRS = -I$(CANTERA_INCDIR)
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# C++ compile flags
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@ -65,10 +60,15 @@ CANTERA_LIBS= @LOCAL_LIBS@ -lctcxx
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CANTERA_LIBDEP = \
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$(CANTERA_LIBDIR)/libequil.a \
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$(CANTERA_LIBDIR)/libVCSnonideal.a \
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$(CANTERA_LIBDIR)/libkinetics.a \
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$(CANTERA_LIBDIR)/libtransport.a \
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$(CANTERA_LIBDIR)/libthermo.a \
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$(CANTERA_LIBDIR)/libtpx.a \
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$(CANTERA_LIBDIR)/libctnumerics.a \
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$(CANTERA_LIBDIR)/libctmath.a \
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$(CANTERA_LIBDIR)/libtpx.a \
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$(CANTERA_LIBDIR)/libconverters.a \
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$(CANTERA_LIBDIR)/libctbase.a \
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$(CANTERA_LIBDIR)/libcvode.a \
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$(CANTERA_LIBDIR)/libctlapack.a \
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$(CANTERA_LIBDIR)/libctblas.a \
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$(CANTERA_LIBDIR)/libctcxx.a
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@ -122,3 +122,8 @@ clean:
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$(RM) -rf SunWS_cache ; \
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fi )
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ifeq ($(wildcard .depends), .depends)
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include .depends
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endif
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File diff suppressed because it is too large
Load diff
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@ -73,26 +73,26 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_Moles Species_Type
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H2O(L) 0 NaCl_electrolyte N/A Mol_Num
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Cl- 0 NaCl_electrolyte N/A Mol_Num
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H+ 0 NaCl_electrolyte N/A Mol_Num
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Na+ 0 NaCl_electrolyte N/A Mol_Num
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OH- 0 NaCl_electrolyte N/A Mol_Num
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O2 1 air N/A Mol_Num
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H2 1 air N/A Mol_Num
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CO2 1 air N/A Mol_Num
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H2O 1 air N/A Mol_Num
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NaCl 1 air N/A Mol_Num
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N2 1 air N/A Mol_Num
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OH 1 air N/A Mol_Num
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NaCl(S) 2 NaCl(S) N/A Mol_Num
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H2O(L) 0 NaCl_electrolyte 2 Mol_Num
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Cl- 0 NaCl_electrolyte 0 Mol_Num
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H+ 0 NaCl_electrolyte 0 Mol_Num
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Na+ 0 NaCl_electrolyte 0 Mol_Num
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OH- 0 NaCl_electrolyte 0 Mol_Num
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O2 1 air 0 Mol_Num
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H2 1 air 0 Mol_Num
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CO2 1 air 0 Mol_Num
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H2O 1 air 0 Mol_Num
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NaCl 1 air 0 Mol_Num
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N2 1 air 4 Mol_Num
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OH 1 air 0 Mol_Num
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NaCl(S) 2 NaCl(S) 5 Mol_Num
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A
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air 1 0 1 Ideal Gas 7 0.000000e+00 N/A
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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Elemental Abundances: Target_kmol ElemType ElActive
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O 2.000000000000E+00 0 1
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@ -155,25 +155,25 @@ VCS CALCULATION METHOD
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Si 0.000000000000E+00 0.000000000000E+00 0
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Ca 0.000000000000E+00 0.000000000000E+00 0
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MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM - forced
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USER ESTIMATE OF EQUILIBRIUM
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Stan. Chem. Pot. in J/kmol
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SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
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O H C N Na Cl cn Fe E Si Ca SI(I)
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Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 5.00000E+00 Mol_Num
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Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 5.00000E+00 Mol_Num
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NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num
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N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num
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H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 1.87965E+00 Mol_Num
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OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 1.20348E-01 Mol_Num
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H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num
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H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num
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Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num
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OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num
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CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num
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H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 1.86050E-14 Mol_Num
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H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 1.20348E-01 Mol_Num
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H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 2.25617E-20 Mol_Num
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NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 3.54670E-44 Mol_Num
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O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 1.54458E-41 Mol_Num
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NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 0.00000E+00 Mol_Num
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OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 3.72100E-14 Mol_Num
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H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num
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H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num
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NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num
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Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num
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O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num
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OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num
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@ -199,11 +199,11 @@ VCS CALCULATION METHOD
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OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
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CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
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Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum
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H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum
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H2O 9.7178675E-02 2.3718434E-02 -1.2400E+02 KMolNum
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H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
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H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
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NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum
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O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum
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O2 8.9465966E-69 2.1835990E-69 -1.8277E+02 KMolNum
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--------------------------------------------------------------------------------
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@ -212,12 +212,12 @@ VCS CALCULATION METHOD
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| Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | |
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NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn |
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-------------------------------------------------------------------------------------------------------------------
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7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.11e-09 |
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8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.49e-10 |
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9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 |
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10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 5.68e-14 |
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11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.16e-09 |
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12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.88e-09 |
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7 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -4.47e-09 |
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8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 2.34e-09 |
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9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 5.73e-10 |
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10 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 9.65e-09 |
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11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 5.39e-09 |
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12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 6.33e-08 |
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-------------------------------------------------------------------------------------------------------------------
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@ -228,11 +228,11 @@ VCS CALCULATION METHOD
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| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
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PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234970E+02 |
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1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 |
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2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676798E+02 |
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0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 -7.76e-18 0 7.76e-18 0 0 | -2.73006234858E+02 |
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1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434163E+02 |
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2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676862E+02 |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
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TOTAL | 1.121e+01 | 2 4 0 8 5 5 -7.76e-18 0 7.76e-18 0 0 | -1.21286734588E+03 |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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@ -245,9 +245,9 @@ Elemental Abundances (kmol): Actual Target T
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N 8.000000000000E+00 8.000000000000E+00 0 1
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Na 5.000000000000E+00 5.000000000000E+00 0 1
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Cl 5.000000000000E+00 5.000000000000E+00 0 1
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cn 0.000000000000E+00 0.000000000000E+00 2 1
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cn -7.756698217422E-18 0.000000000000E+00 2 1
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Fe 0.000000000000E+00 0.000000000000E+00 0 1
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E 0.000000000000E+00 0.000000000000E+00 1 0
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E 7.756698217422E-18 0.000000000000E+00 1 0
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Si 0.000000000000E+00 0.000000000000E+00 0 1
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Ca 0.000000000000E+00 0.000000000000E+00 0 1
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@ -257,33 +257,33 @@ Chemical Potentials of the Species: (dimensionless)
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(RT = 2.47896e+06 J/kmol)
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Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
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---------------------------------------------------------------------------------------------------------------------------------------------------
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NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679750E+02 |
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N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077697E+01 |
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H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432279E+02 |
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Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462838E+01 |
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OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267118620E-07 |
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OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803750687E-05 |
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NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367686242E+02 |
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N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916078068E+01 |
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H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317425E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598427452E+02 |
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Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875436514E+01 |
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OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267292480E-07 |
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OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803868161E-05 |
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CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 |
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Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956081E+01 |
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H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471570195E+01 |
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H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920650939E-06 |
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H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519907221E-08 |
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NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137655E-30 |
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O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788748965E-66 |
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Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374918686E+01 |
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H2O 9.7178675E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471616896E+01 |
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H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920825121E-06 |
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H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944520141603E-08 |
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NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423183889E-30 |
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O2 8.9465966E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351789945016E-66 |
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-1.2128673458838E+03
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---------------------------------------------------------------------------------------------------------------------------------------------------
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Counters: Iterations Time (seconds)
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vcs_basopt: 2 NA
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vcs_TP: 17 NA
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vcs_basopt: 3 NA
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vcs_TP: 44 NA
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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TCounters: Num_Calls Total_Its Total_Time (seconds)
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vcs_basopt: 2 2 NA
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vcs_TP: 1 17 NA
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vcs_inest: 1 NA
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vcs_basopt: 3 3 NA
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vcs_TP: 1 44 NA
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vcs_inest: 0 NA
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vcs_TotalTime: NA
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Results from vcs:
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@ -90,7 +90,7 @@ int main(int argc, char **argv) {
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try {
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int retnSub;
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int estimateEquil = -1;
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int estimateEquil = 0;
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double T = 298.15;
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double pres = OneAtm;
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@ -2,15 +2,15 @@
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Temperature = 298.15 kelvin
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Pressure = 1.0132e+05 Pascal
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Total Volume = 100.41 m**3
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Number Basis optimizations = 2
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Number VCS iterations = 17
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Number Basis optimizations = 3
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Number VCS iterations = 44
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Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume
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, , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)
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H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02
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Cl-, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -1.840e+02, -1.794e+02, 2.123e-01, 9.713e-03, 3.838e-02
|
||||
H+, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 5.853e+00, 2.571e-07, 0.000e+00, -3.762e+01, 1.842e-09, 1.373e-03, 3.838e-02
|
||||
Na+, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -2.578e+02, -2.532e+02, 2.123e-01, 9.713e-03, 3.838e-02
|
||||
OH-, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 6.669e-01, 2.929e-08, -2.268e+02, -2.698e+02, 1.842e-09, 9.713e-03, 3.838e-02
|
||||
Cl-, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -1.840e+02, -1.794e+02, 2.123e-01, 9.712e-03, 3.838e-02
|
||||
H+, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 5.853e+00, 2.571e-07, 0.000e+00, -3.762e+01, 1.842e-09, 1.372e-03, 3.838e-02
|
||||
Na+, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -2.578e+02, -2.532e+02, 2.123e-01, 9.712e-03, 3.838e-02
|
||||
OH-, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 6.669e-01, 2.929e-08, -2.268e+02, -2.698e+02, 1.842e-09, 9.712e-03, 3.838e-02
|
||||
O2, air, 4.097e+00, 2.184e-69, 0.000e+00, 1.000e+00, 2.184e-69, -6.117e+01, -4.531e+02, 8.947e-69, 2.447e+01, 1.002e+02
|
||||
H2, air, 4.097e+00, 4.573e-08, 0.000e+00, 1.000e+00, 4.573e-08, -3.896e+01, -8.086e+01, 1.874e-07, 2.447e+01, 1.002e+02
|
||||
CO2, air, 4.097e+00, 0.000e+00, 0.000e+00, 1.000e+00, 0.000e+00, -4.572e+02, -2.170e+03, 0.000e+00, 2.447e+01, 1.002e+02
|
||||
|
|
|
|||
|
|
|
@ -8,9 +8,9 @@ Index Name MoleF MolalityCropped Charge
|
|||
Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij
|
||||
Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000
|
||||
Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000
|
||||
Cl- OH- 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05000
|
||||
H+ Na+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.03600
|
||||
H+ OH- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000
|
||||
H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600
|
||||
H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000
|
||||
Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000
|
||||
|
||||
Species Species Species psi
|
||||
|
|
@ -67,7 +67,7 @@ a2 = 3.04284e-10
|
|||
Cl- Na+ 0.07849 -0.07133
|
||||
Cl- OH- 0.00000 0.00000
|
||||
H+ Na+ 0.00000 0.00000
|
||||
H+ OH- 0.00000 0.00000
|
||||
H+ OH- 0.07849 -0.07133
|
||||
Na+ OH- 0.07849 -0.07133
|
||||
Step 4:
|
||||
Species Species BMX BprimeMX BphiMX
|
||||
|
|
@ -77,7 +77,7 @@ a2 = 3.04284e-10
|
|||
Cl- Na+ 0.0974087 -0.0031152 0.0784069
|
||||
Cl- OH- 0.0000000 0.0000000 0.0000000
|
||||
H+ Na+ 0.0000000 0.0000000 0.0000000
|
||||
5 0: 0 0 0 0
|
||||
5 0: 0 0 0 0.0784862
|
||||
H+ OH- 0.0000000 0.0000000 0.0000000
|
||||
6 0.106257: 0.0864 0.253 0 0.0784862
|
||||
Na+ OH- 0.1062570 -0.0029585 0.0882110
|
||||
|
|
@ -161,7 +161,7 @@ a2 = 3.04284e-10
|
|||
Cl- Na+ 0.07849 -0.07133
|
||||
Cl- OH- 0.00000 0.00000
|
||||
H+ Na+ 0.00000 0.00000
|
||||
H+ OH- 0.00000 0.00000
|
||||
H+ OH- 0.07849 -0.07133
|
||||
Na+ OH- 0.07849 -0.07133
|
||||
Step 4:
|
||||
Species Species BMX BprimeMX BphiMX
|
||||
|
|
@ -171,7 +171,7 @@ a2 = 3.04284e-10
|
|||
Cl- Na+ 0.0974087 -0.0031152 0.0784069
|
||||
Cl- OH- 0.0000000 0.0000000 0.0000000
|
||||
H+ Na+ 0.0000000 0.0000000 0.0000000
|
||||
5 0: 0 0 0 0
|
||||
5 0: 0 0 0 0.0784862
|
||||
H+ OH- 0.0000000 0.0000000 0.0000000
|
||||
6 0.106257: 0.0864 0.253 0 0.0784862
|
||||
Na+ OH- 0.1062570 -0.0029585 0.0882110
|
||||
|
|
|
|||
|
|
@ -11,9 +11,9 @@ Index Name MoleF MolalityCropped Charge
|
|||
Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij
|
||||
Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000
|
||||
Cl- Na+ 0.10037 0.37071 0.00000 -0.00457 2.00000 0.00000
|
||||
Cl- OH- 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05000
|
||||
H+ Na+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.03600
|
||||
H+ OH- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||
Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000
|
||||
H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600
|
||||
H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000
|
||||
Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000
|
||||
|
||||
Species Species Species psi
|
||||
|
|
@ -68,7 +68,7 @@ Index Name MoleF MolalityCropped Charge
|
|||
Cl- Na+ 0.07849 -0.07133
|
||||
Cl- OH- 0.00000 0.00000
|
||||
H+ Na+ 0.00000 0.00000
|
||||
H+ OH- 0.00000 0.00000
|
||||
H+ OH- 0.07849 -0.07133
|
||||
Na+ OH- 0.07849 -0.07133
|
||||
Step 4:
|
||||
Species Species BMX BprimeMX BphiMX
|
||||
|
|
@ -78,7 +78,7 @@ Index Name MoleF MolalityCropped Charge
|
|||
Cl- Na+ 0.1294658 -0.0043350 0.1030237
|
||||
Cl- OH- 0.0000000 0.0000000 0.0000000
|
||||
H+ Na+ 0.0000000 0.0000000 0.0000000
|
||||
5 0: 0 0 0 0
|
||||
5 0: 0 0 0 0.0784862
|
||||
H+ OH- 0.0000000 0.0000000 0.0000000
|
||||
6 0.106257: 0.0864 0.253 0 0.0784862
|
||||
Na+ OH- 0.1062570 -0.0029585 0.0882110
|
||||
|
|
@ -162,7 +162,7 @@ Index Name MoleF MolalityCropped Charge
|
|||
Cl- Na+ 0.07849 -0.07133
|
||||
Cl- OH- 0.00000 0.00000
|
||||
H+ Na+ 0.00000 0.00000
|
||||
H+ OH- 0.00000 0.00000
|
||||
H+ OH- 0.07849 -0.07133
|
||||
Na+ OH- 0.07849 -0.07133
|
||||
Step 4:
|
||||
Species Species BMX BprimeMX BphiMX
|
||||
|
|
@ -172,7 +172,7 @@ Index Name MoleF MolalityCropped Charge
|
|||
Cl- Na+ 0.1294658 -0.0043350 0.1030237
|
||||
Cl- OH- 0.0000000 0.0000000 0.0000000
|
||||
H+ Na+ 0.0000000 0.0000000 0.0000000
|
||||
5 0: 0 0 0 0
|
||||
5 0: 0 0 0 0.0784862
|
||||
H+ OH- 0.0000000 0.0000000 0.0000000
|
||||
6 0.106257: 0.0864 0.253 0 0.0784862
|
||||
Na+ OH- 0.1062570 -0.0029585 0.0882110
|
||||
|
|
@ -262,7 +262,7 @@ Index Name MoleF MolalityCropped Charge
|
|||
Cl- Na+ 0.07849 -0.07133
|
||||
Cl- OH- 0.00000 0.00000
|
||||
H+ Na+ 0.00000 0.00000
|
||||
H+ OH- 0.00000 0.00000
|
||||
H+ OH- 0.07849 -0.07133
|
||||
Na+ OH- 0.07849 -0.07133
|
||||
Step 4:
|
||||
Species Species BMX BprimeMX BphiMX
|
||||
|
|
@ -272,7 +272,7 @@ Index Name MoleF MolalityCropped Charge
|
|||
Cl- Na+ 0.1294658 -0.0043350 0.1030237
|
||||
Cl- OH- 0.0000000 0.0000000 0.0000000
|
||||
H+ Na+ 0.0000000 0.0000000 0.0000000
|
||||
5 0: 0 0 0 0
|
||||
5 0: 0 0 0 0.0784862
|
||||
H+ OH- 0.0000000 0.0000000 0.0000000
|
||||
6 0.106257: 0.0864 0.253 0 0.0784862
|
||||
Na+ OH- 0.1062570 -0.0029585 0.0882110
|
||||
|
|
|
|||
|
|
@ -24,9 +24,9 @@ diff -w output.txt output_blessed.txt > diff_test.out
|
|||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on surfdemo test"
|
||||
echo "successful diff comparison on surfkin test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on surfdemo test"
|
||||
echo "unsuccessful diff comparison on surfkin test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
fi
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue