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]: jn9.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)? 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 solids of interest. If the species listed here are H2O and CO2, then to constrain O2 chemical potential to be consistent with C-O-H fluid speciation treat O2 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 K2O CAO TIO2 MNO FEO O2 CO2 Enter names, left justified, 1 per line, to finish: SIO2 AL2O3 K2O Use chemical potentials, activities or fugacities as independent variables (Y/N)? Select thermodynamic components from the set: NA2O MGO CAO TIO2 MNO FEO O2 CO2 Enter names, left justified, 1 per line, to finish: MGO FEO 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 11 Compute f(H2) & f(O2) as the dependent fugacities (do not unless you project through carbon) (Y/N)? n Reduce graphite activity (Y/N)? n 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. 2 Select x-axis variable: 1 - P(bars) 2 - T(K) 3 - X(O) 4 - Composition X(C1)* (user defined) *Although only 1 component is specified for the saturated fluid phase, the equation of state permits fluid composition to vary through the variable X(O) . For pure fluids, specify the appropriate composition as a sectioning constraint. *X(C1) can not be selected as the y-axis variable 4 Select y-axis variable: 1 - P(bars) 2 - T(K) 3 - X(O) 2 Enter minimum and maximum values, respectively, for: T(K) 575 913 Specify sectioning value for: P(bars) 4000 Specify sectioning value for: X(O) 0.33333333333333 In this mode VERTEX uses a multilevel grid to define true phase boundaries or pseudocompound assemblage boundaries, the first option is more efficient, the second option should be selected if physicochemical properties are to be retrieved from the section. Select grid refinement mode: 1 - Refine only true phase boundaries [default]. 2 - Refine all phase boundaries. 1 The resolution of the y-axis grid is determined by the number of levels (JLEV) and the resolution at the lowest level (JLOW), such that the maximum resolution is equivalent to that obtained on a single level grid with (1+(JLOW-1)*2**(JLEV-1))**2 nodes. To force VERTEX to use a single level grid, set JLEV=1 and set JLOW equal to the number of nodes along the y-axis of the grid. Enter lowest resolution (JLOW) for the grid (2 to finish: osm1 osm2 fosm afchl sud fsud 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 O(HP) E(HP) Sp(HP) Gt(HP) Enter calculation title: Gridded Minimization Version of Test Problem 9 (jn9.dat) C:\jamie\perplex_f90>vertex Enter computational option file name (i.e., the file created with BUILD), left justified: jn9.dat Reading thermodynamic data from file: hp98ver.dat Writing print output to file: printj9 Writing plot output to file: plotj9 Reading solution models from file: solut.dat Writing bulk composition plot output to file: bplotj9 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 52 minimizations required out of 769 possible. 1.0% done. 104 minimizations required out of 1538 possible. 2.0% done. 149 minimizations required out of 2307 possible. 3.0% done. 194 minimizations required out of 3076 possible. 4.0% done. 232 minimizations required out of 3845 possible. 5.0% done. 270 minimizations required out of 4614 possible. 6.0% done. 312 minimizations required out of 5383 possible. 7.0% done. 354 minimizations required out of 6152 possible. 8.0% done. 396 minimizations required out of 6921 possible. 9.0% done. 435 minimizations required out of 7690 possible. 10.0% done. 480 minimizations required out of 8459 possible. 11.0% done. 525 minimizations required out of 9228 possible. 12.0% done. 570 minimizations required out of 9997 possible. 13.0% done. 615 minimizations required out of 10766 possible. 14.0% done. 660 minimizations required out of 11535 possible. 15.0% done. 705 minimizations required 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C:\jamie\perplex_f90>psvdraw Enter the Perple_X plot file name: plotj9 PostScript will be written to file: plotj9.ps Modify the default plot (y/n)? C:\jamie\perplex_f90>