C:\jamie\perplex_f90>build NO is the default () answer to all Y/N prompts Enter name of computational option file to be created, < 100 characters, left justified [default = in]: in4.dat Enter thermodynamic data file name, left justified, [default = hp98ver.dat]: hp98ver.dat The current data base components are: NA2O MGO AL2O3 SIO2 K2O CAO TIO2 MNO FEO O2 H2O CO2 Transform them (Y/N)? y Enter new component name, < 6 characters, left justified: KALO2 Enter old component to be replaced with KALO2: K2O Enter other components (< 12) in KALO2 1 per line, to finish: AL2O3 Enter stoichiometric coefficients of: K2O AL2O3 in KALO2 (in above order): 0.5 0.5 KALO2 = 0.50 K2O 0.50 AL2O3 Is this correct (Y/N)? y The current data base components are: NA2O MGO AL2O3 SIO2 KALO2 CAO TIO2 MNO FEO O2 H2O CO2 Transform them (Y/N)? Calculations with a saturated phase (Y/N)? The phase is: FLUID Its compositional variable is: Y(CO2), X(O), etc. y Select the independent saturated phase components: H2O CO2 Enter names, left justified, 1 per line, to finish: For C-O-H fluids it is only necessary to select volatile species present in the solid phases of interest. If the volatile species listed here are H2O and CO2, then to constrain oxygen chemical potential to be consistent with C-O-H fluid speciation treat oxygen as a saturated component. Refer to the Perple_X Tutorial for details. H2O Calculations with saturated components (Y/N)? y **warning ver015** if you select > 1 saturated component, then the order you enter the components determines the saturation heirarchy and may effect your results (see Connolly 1990). Select < 6 saturated components from the set: NA2O MGO AL2O3 SIO2 KALO2 CAO TIO2 MNO FEO O2 CO2 Enter names, left justified, 1 per line, to finish: SIO2 KALO2 Use chemical potentials, activities or fugacities as independent variables (Y/N)? n Select thermodynamic components from the set: NA2O MGO AL2O3 CAO TIO2 MNO FEO O2 CO2 Enter names, left justified, 1 per line, to finish: MGO FEO AL2O3 Select fluid equation of state: 0 - X(CO2) Modified Redlich-Kwong (MRK/DeSantis/Holloway) 1 - X(CO2) Kerrick & Jacobs 1981 (HSMRK) 2 - X(CO2) Hybrid MRK/HSMRK 3 - X(CO2) Saxena & Fei 1987 pseudo-virial expansion 4 - Bottinga & Richet 1981 (CO2 RK) 5 - X(CO2) Holland & Powell 1991, 1998 (CORK) 6 - X(CO2) Hybrid Haar et al 1979/CORK (TRKMRK) 7 - f(O2/CO2)-f(S2) Graphite buffered COHS MRK fluid 8 - f(O2/CO2)-f(S2) Graphite buffered COHS hybrid-EoS fluid 9 - Max X(H2O) GCOH fluid Cesare & Connolly 1993 10 - X(O) GCOH-fluid hybrid-EoS Connolly & Cesare 1993 11 - X(O) GCOH-fluid MRK Connolly & Cesare 1993 12 - X(O)-f(S2) GCOHS-fluid hybrid-EoS Connolly & Cesare 1993 13 - X(H2) H2-H2O hybrid-EoS 14 - EoS Birch & Feeblebop (1993) 15 - X(H2) low T H2-H2O hybrid-EoS 16 - X(O) H-O HSMRK/MRK hybrid-EoS 17 - X(O) H-O-S HSMRK/MRK hybrid-EoS 18 - X(CO2) Delany/HSMRK/MRK hybrid-EoS, for P > 10 kb 19 - X(O)-X(S) COHS hybrid-EoS Connolly & Cesare 1993 20 - X(O)-X(C) COHS hybrid-EoS Connolly & Cesare 1993 21 - X(CO2) Halbach & Chatterjee 1982, P > 10 kb, hybrid-Eos 22 - X(CO2) DHCORK, hybrid-Eos 23 - Toop-Samis Silicate Melt 5 The data base has P(bars) and T(K) as default independent potentials. Make one dependent on the other, e.g., as along a geothermal gradient (y/n)? n Specify computational mode: 1 - Unconstrained minimization [default] 2 - Constrained minimization on a grid 3 - Output pseudocompound data Unconstrained optimization should be used for the calculation of composition, mixed variable, and Schreinemakers diagrams, it may also be used for the calculation of phase diagram sections for a fixed bulk composition. Gridded minimization can be used to construct phase diagram sections for both fixed and variable bulk composition. Gridded minimization is preferable for the recovery of phase and bulk properties. 1 Specify number of independent potential variables: 0 - Composition diagram [default] 1 - Mixed-variable diagram 2 - Sections and Schreinemakers-type diagrams 0 Constrain bulk composition (as in pseudosections, y/n)? n Do you want a print file (Y/N)? y Enter the print file name, < 100 characters, left justified [default = pr]: print4 Print dependent potentials for chemographies (Y/N)? Answer no if you do not know what this means. n Do you want a plot file (Y/N)? y Enter the plot file name, < 100 characters, left justified [default = pl]: plot4 **warning ver013** phase k2o has null or negative composition and will be rejected from the composition space. Exclude phases (Y/N)? y Do you want to be prompted for phases (Y/N)? n Enter names, left justified, 1 per line, to finish: cel fcel Do you want to treat solution phases (Y/N)? y Enter solution model file name [default = solut.dat] left justified, < 100 characters: solut.dat **warning ver113** F is not a valid model because component H2O or CO2 is constrained ... blah blah ... **warning ver114** the following endmembers are missing for MnCtd mnctd **warning ver501** MnCtd will be recast with endmembers: 111 - mctd 211 - fctd Select phases from the following list, enter 1 per line, left justified, to finish aChl Chl sChl T Bio St Ctd Carp Crd hCrd Sud(Livi) Sud Cumm Anth K-Phen KN-Phen PaCel MuCel Opx(HP) E(HP) E O(HP) O Sp(JR) Sp(GS) Sp(HP) Sp GrPyAlSp(B GrPyAlSp(G GrPyAl(G) GtD Gt(HP) GrPyAl(B) Mn-Opx(HP) MnChl MnSt MnCtd aChl T Bio St Ctd Carp hCrd Cumm Anth E(HP) O(HP) Gt(HP) Sp(HP) Sud bud is not a valid name, try again Sud Enter calculation title: Test Problem 4 *Although only 1 component is specified for the saturated fluid phase, the equation of state permits fluid composition to vary through the variable Y(CO2) . For pure fluids, specify the appropriate composition as a sectioning constraint. Specify values for : P(bars) T(K) Y(CO2) For calculation 1, enter zeros to finish. 400 600 0 Specify values for : P(bars) T(K) Y(CO2) For calculation 2, enter zeros to finish. 4000 700 0 Specify values for : P(bars) T(K) Y(CO2) For calculation 3, enter zeros to finish. 4000 800 0 Specify values for : P(bars) T(K) Y(CO2) For calculation 4, enter zeros to finish. 4000 920 0 Specify values for : P(bars) T(K) Y(CO2) For calculation 5, enter zeros to finish. 4000 1000 0 Specify values for : P(bars) T(K) Y(CO2) For calculation 6, enter zeros to finish. 4000 1100 0 Specify values for : P(bars) T(K) Y(CO2) For calculation 7, enter zeros to finish. 0 0 0 C:\jamie\perplex_f90>vertex Enter computational option file name (i.e. the file created with BUILD), left justified: in4.dat Reading thermodynamic data from file: hp98ver.dat Writing print output to file: print4 Writing plot output to file: plot4 Reading solution models from file: solut.dat Endmember configurational entropies (doc. eq. 8.2) for aChl are: 111 - 11.52622 211 - 11.52622 121 - 0.00000 221 - 0.00000 Endmember configurational entropies (doc. eq. 8.2) for T are: 111 - 11.52622 211 - 11.52622 121 - 0.00000 221 - 0.00000 Endmember configurational entropies (doc. eq. 8.2) for Bio are: 111 - 11.52622 211 - 11.52622 121 - 0.00000 221 - 0.00000 Endmember configurational entropies (doc. eq. 8.2) for hCrd are: 111 - 0.00000 211 - 0.00000 121 - 0.00000 221 - 0.00000 **warning ver114** the following endmembers are missing for O(HP) teph **warning ver501** O(HP) will be recast with endmembers: 111 - fo 211 - fa **warning ver114** the following endmembers are missing for Gt(HP) gr spss **warning ver501** Gt(HP) will be recast with endmembers: 111 - alm 211 - py Computing the compositional phase relations at condition 1 cycle 1 1 1 cycle 2 2 3 cycle 3 4 6 cycle 4 7 9 cycle 5 10 13 cycle 6 14 17 cycle 7 18 21 cycle 8 22 24 cycle 9 25 28 cycle 10 29 32 cycle 11 33 36 cycle 12 37 38 cycle 13 39 40 cycle 14 41 42 cycle 15 43 44 cycle 16 45 46 Computing the compositional phase relations at condition 2 cycle 1 1 1 cycle 2 2 3 cycle 3 4 7 cycle 4 8 11 cycle 5 12 15 cycle 6 16 19 cycle 7 20 23 cycle 8 24 26 cycle 9 27 29 cycle 10 30 32 cycle 11 33 35 cycle 12 36 39 cycle 13 40 43 cycle 14 44 47 cycle 15 48 51 cycle 16 52 56 cycle 17 57 61 cycle 18 62 64 cycle 19 65 67 Computing the compositional phase relations at condition 3 cycle 1 1 1 cycle 2 2 3 cycle 3 4 7 cycle 4 8 13 cycle 5 14 19 cycle 6 20 25 cycle 7 26 31 cycle 8 32 37 cycle 9 38 43 cycle 10 44 50 cycle 11 51 57 cycle 12 58 64 cycle 13 65 72 cycle 14 73 80 cycle 15 81 87 cycle 16 88 94 cycle 17 95 97 cycle 18 98 98 Computing the compositional phase relations at condition 4 cycle 1 1 1 cycle 2 2 3 cycle 3 4 7 cycle 4 8 13 cycle 5 14 21 cycle 6 22 31 cycle 7 32 43 cycle 8 44 57 cycle 9 58 71 cycle 10 72 85 cycle 11 86 99 cycle 12 100 113 cycle 13 114 128 cycle 14 129 144 cycle 15 145 160 cycle 16 161 175 cycle 17 176 189 cycle 18 190 200 cycle 19 201 209 cycle 20 210 216 cycle 21 217 221 cycle 22 222 223 cycle 23 224 225 Computing the compositional phase relations at condition 5 cycle 1 1 1 cycle 2 2 3 cycle 3 4 7 cycle 4 8 13 cycle 5 14 20 cycle 6 21 29 cycle 7 30 38 cycle 8 39 47 cycle 9 48 57 cycle 10 58 68 cycle 11 69 80 cycle 12 81 92 cycle 13 93 105 cycle 14 106 119 cycle 15 120 133 cycle 16 134 147 cycle 17 148 159 cycle 18 160 173 cycle 19 174 184 cycle 20 185 190 cycle 21 191 196 cycle 22 197 199 cycle 23 200 200 Computing the compositional phase relations at condition 6 cycle 1 1 1 cycle 2 2 3 cycle 3 4 6 cycle 4 7 11 cycle 5 12 18 cycle 6 19 25 cycle 7 26 32 cycle 8 33 40 cycle 9 41 49 cycle 10 50 60 cycle 11 61 71 cycle 12 72 84 cycle 13 85 94 cycle 14 95 104 cycle 15 105 109 cycle 16 110 113 cycle 17 114 117 cycle 18 118 119 cycle 19 120 121 cycle 20 122 122 cycle 21 123 123 C:\jamie\perplex_f90>psvdraw Enter the VERTEX plot file name: plot4 PostScript will be written to file: plot4.ps Draw tielines (y/n[recommended])? 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