Perple_X version 6.8.6, source updated Jan 18, 2019. Copyright (C) 1986-2019 James A D Connolly . Enter the project name (the name assigned in BUILD) [default = my_project]: frac2d Reading Perple_X options from: frac2d_perplex_option.dat Writing Perple_X option summary to file: not requested Perple_X version 6.8.6, source updated Jan 18, 2019. Copyright (C) 1986-2019 James A D Connolly . Perple_X computational option settings for WERAMI: Keyword: Value: Permitted values [default]: Input/Output options: aqueous_output T [F] T aqeuous_species 20 [20] 0-100 aq_solvent_composition y [y] m: y => mol fraction, m => molality aq_solute_composition m y [m]: y => mol fraction, m => molality spreadsheet T [F] T logarithmic_p F [F] T bad_number NaN [NaN] composition_constant F [F] T composition_phase mol [mol] wt composition_system mol [wt] mol proportions vol [vol] wt mol absolute T [F] T cumulative T [F] T fancy_cumulative_modes F [F] T interpolation on [on] off melt_is_fluid F [F] T solution_names mod [model] abbreviation full species_output T [T] F species_Gibbs_energies F [F] T seismic_output som [some] none all pause_on_error T [T] F poisson_test F [F] T interim_results aut [auto] off manual sample_on_grid F [T] F auto_exclude T [T] F Information file output options: option_list_files F [F] T; echo computational options Thermodynamic options: approx_alpha T [T] F Anderson-Gruneisen F [F] T hybrid_EoS_H2O 5 [4] 0-2, 4-7 hybrid_EoS_CO2 4 [4] 0-4, 7 hybrid_EoS_CH4 0 [0] 0-1, 7 fd_expansion_factor 2.0 >0 [2] finite_difference_p 0.1D+05 >0 [1d4]; fraction = 0.1D-02 [1d-2] Seismic velocity options: bounds VRH [VRH] HS vrh/hs_weighting 0.5 [0.5] 0->1 explicit_bulk_modulus T [F] T poisson_ratio on [on] all off; Poisson ratio = 0.35 To change these options see: www.perplex.ethz.ch/perplex_options.html **warning ver099** aq_output or aq_lagged_speciation is T, but dependent_potentials is off, dependent_potentials set = on (AQIDST) Select operational mode: 1 - properties at specified conditions 2 - properties on a 2d grid 3 - properties along a 1d path 4 - as in 3, but input from file 0 - EXIT 2 Select a property [enter 0 to finish]: 1 - Specific Enthalpy (J/m3) 2 - Density (kg/m3) 3 - Specific heat capacity (J/K/m3) 4 - Expansivity (1/K, for volume) 5 - Compressibility (1/bar, for volume) 6 - Composition (Mol, Mass, or Wt%) of the system 7 - Mode (Vol, Mol, or Wt proportion) of a phase 8 - Composition (Mol, Mass, or Wt%) of a solution phase 9 - Grueneisen thermal ratio 10 - Adiabatic bulk modulus (bar) 11 - Adiabatic shear modulus (bar) 12 - Sound velocity (km/s) 13 - P-wave velocity (Vp, km/s) 14 - S-wave velocity (Vs, km/s) 15 - Vp/Vs 16 - Specific entropy (J/K/m3) 17 - Entropy (J/K/kg) 18 - Enthalpy (J/kg) 19 - Heat Capacity (J/K/kg) 20 - Specific mass of a phase (kg/m3-system) 21 - Poisson ratio 22 - Molar Volume (J/bar) 23 - Dependent potentials (J/mol, bar, K) 24 - Assemblage Index 25 - Modes of all phases 26 - Sound velocity T derivative (km/s/K) 27 - P-wave velocity T derivative (km/s/K) 28 - S-wave velocity T derivative (km/s/K) 29 - Adiabatic bulk modulus T derivative (bar/K) 30 - Shear modulus T derivative (bar/K) 31 - Sound velocity P derivative (km/s/bar) 32 - P-wave velocity P derivative (km/s/bar) 33 - S-wave velocity P derivative (km/s/bar) 34 - Adiabatic bulk modulus P derivative (unitless) 35 - Shear modulus P derivative (unitless) 36 - All phase &/or system properties 37 - Absolute amount (Vol, Mol, or Wt) of a phase 38 - Multiple property output 39 - Heat capacity ratio (Cp/Cv) 40 - Lagged or back-calculated aqueous solute chemistry 36 In this mode you may tabulate: 1 - properties of the system 2 - properties of a phase 3 - properties of the system and its phases Output for option 1 & 2 can be plotted with PSPLOT, PYWERAMI or MatLab. Output for option 3 can only be plotted with PHEMGP. Select an option [default = 1]: 2 Enter solution or compound (left justified): COH-Fluid+ Include fluid in computation of aggregate (or modal) properties (y/n)? y Change default variable range (y/n)? **warning ver178** at T(K)= 830.3 P(bar)= 0.4036E+05 the shear modulus of: Opx(W) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.3 P(bar)= 0.4036E+05 the shear modulus of: O(HP) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.3 P(bar)= 0.4036E+05 the shear modulus of: Omph(GHP) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.3 P(bar)= 0.4036E+05 the shear modulus of: Chl(HP) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.3 P(bar)= 0.4036E+05 the shear modulus of: tro is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.3 P(bar)= 0.4036E+05 the shear modulus of: diam is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.5 P(bar)= 0.4050E+05 the shear modulus of: Opx(W) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.5 P(bar)= 0.4050E+05 the shear modulus of: O(HP) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.5 P(bar)= 0.4050E+05 the shear modulus of: Omph(GHP) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.5 P(bar)= 0.4050E+05 the shear modulus of: Chl(HP) is missing or invalid and has been estimated from the default poisson ratio **warning ver178** at T(K)= 830.5 P(bar)= 0.4050E+05 the shear modulus of: tro is missing or invalid and has been estimated from the default poisson ratio **warning ver049** warning 178 will not be repeated for future instances of this problem. currently in routine: GETPHP **warning ver177** at T(K)= 832.7 P(bar)= 0.4261E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 821.9 P(bar)= 0.4274E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 815.0 P(bar)= 0.4277E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver637** Immiscibility occurs in one or more phases interpolation will be turned off at all affected nodes. To override this feature at the risk of computing inconsistent properties set solvus_tolerance = 1 and rerun VERTEX **warning ver177** at T(K)= 808.3 P(bar)= 0.4281E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 801.8 P(bar)= 0.4284E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 795.5 P(bar)= 0.4288E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ 2 immiscible phases of COH-Fluid+ coexist with the following molar compositions: H2 C Si Al Fe Mg Ca Na K O2 S2 1.644 0.664 0.038 0.000 0.000 0.000 0.000 0.039 0.000 0.206 0.000 0.873 0.008 0.101 0.000 0.000 0.000 0.000 0.102 0.003 0.556 0.000 Identify the phase of interest by: 1 - the maximum value of a composition [default]. 2 - the minimum value of a composition. 3 - the range of one or more compositions. 4 - a combination of the above. 5 - average the compositions of immiscible phases. 1 The following prompts define the composition C[1] to be used to identify the phase of interest. NOTE: discriminatory criteria are only applied when immiscible phases coexist. If only one phase of asolution is stable, then data for this phase is output regardless of whether the phase meets the criteria specified here. Define the composition in terms of the species/endmembers of COH-Fluid+(y/n)? Answer no to define a composition in terms of the systems components. Units (mass or molar) are controlled by the composition keyword in perplex_option.dat. y Compositions are defined as a ratio of the form: Sum {w(i)*n(i), i = 1, c1} / Sum {w(i)*y(i), i = c2, c3} y(j) = mole fraction of species j w(j) = weighting factor of species j (usually 1) How many species in the numerator of the composition (<13)? 1 Enter species indices and weighting factors for the numerator: 1 - CO2 2 - CH4 3 - H2S 4 - H2 5 - H2O 2 1 How many species in the denominator of the composition (<12)? Enter zero to use the numerator as a composition. 0 The compositional variable is: 1.0 CH4 Change it (y/n)? **warning ver177** at T(K)= 789.5 P(bar)= 0.4291E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 783.7 P(bar)= 0.4295E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 778.1 P(bar)= 0.4299E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 772.7 P(bar)= 0.4302E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver177** at T(K)= 767.6 P(bar)= 0.4306E+05 aggregate seismic properties cannot be computed because of missing/invalid properties for: COH-Fluid+ **warning ver049** warning 177 will not be repeated for future instances of this problem. currently in routine: GETSYP **warning ver179** at T(K)= 809.4 P(bar)= 0.5195E+05 the effective expansivity of: COH-Fluid+ is negative. Most probably this is because of a Landau ordering model. The Gruneisen thermal parameter and seismic speeds for this phase should be considered with caution. Missing data at z0,m = 83213. , dz,m = -29925. assigned NaN to all properties Missing data at z0,m = 87631. , dz,m = -29325. assigned NaN to all properties Missing data at z0,m = 0.10209E+06, dz,m = -15075. assigned NaN to all properties Missing data at z0,m = 0.10691E+06, dz,m = -14925. assigned NaN to all properties Missing data at z0,m = 0.10169E+06, dz,m = -13725. assigned NaN to all properties Missing data at z0,m = 0.16032E+06, dz,m = -13275. assigned NaN to all properties Missing data at z0,m = 0.15992E+06, dz,m = -12375. assigned NaN to all properties Missing data at z0,m = 0.13060E+06, dz,m = -6525.0 assigned NaN to all properties Data ranges excluding values equal to bad_number ( NaN) specified in perplex_option.dat: V,J/bar/mol H,J/mol Gruneisen_T Ks,bar Gs,bar v0,km/s vp,km/s vs,km/s vp/vs rho,kg/m3 G,J/mol cp,J/K/mol alpha,1/K beta,1/bar S,J/K/mol n,mol N,g Ks_{T},bar/K Gs_{T},bar/K Ks_{P} Gs_P v0_{T} vp_{T} vs_{T} v0_{P} vp_P vs_{P} cp/cv vol,% wt,% mol,% H2,mol,abs C,mol,abs Si,mol,abs Al,mol,abs Fe,mol,abs Mg,mol,abs Ca,mol,abs Na,mol,abs K,mol,abs O2,mol,abs S2,mol,abs mu[H2],J/mol mu[C],J/mol mu[Si],J/mol mu[Al],J/mol mu[Fe],J/mol mu[Mg],J/mol mu[Ca],J/mol mu[Na],J/mol mu[K],J/mol mu[O2],J/mol mu[S2],J/mol nom_ox min 1.10623 -0.122930E+007 -1019.10 92.2617 0.00000 0.655975E-001 0.655975E-001 0.00000 0.100000E+100 511.085 -0.133336E+007 2.53854 -0.220123E-003 0.333734E-009 -308.064 0.208370E-012 16.0420 -0.119660E+009 0.00000 -0.148386E +010 0.00000 -22.0651 -22.0651 0.00000 -242.417 -242.417 0.00000 -0.496388 0.177666E-011 0.312313E-012 0.319666E-011 0.360020E-012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -501741. -0.207420E+012 -875955. -0.114248E+007 -717110. -593320. -697097. -0.461330E+007 -0.225113E+007 -582241. -0.125142E+007 -0.776817 max 3.67817 223140. 381.181 0.623871E+009 0.00000 203.842 203.842 0.00000 -0.100000E+100 7652.92 74069.1 246315. 0.676929E-002 0.108404E-001 265.323 33.0231 116.782 0.352264E+012 0.00000 0.123420E +008 0.00000 57549.0 57549.0 0.00000 71.3638 71.3638 0.00000 17.8272 69.1594 60.5354 90.3850 42.3201 4.76082 14.2011 0.00000 0.00000 0.976836 0.469231 21.9591 26.9457 43.6575 0.936588E-001 78652.7 19535.7 -217608. -370272. 19674.0 -264370. -368353. 169257. 163075. 78765.5 104682. 0.462367 Output has been written to the 2d tab format file: frac2d_12.tab 2d tab format files can be processed with: PSTABLE - a Perple_X plotting program PERPLE_X_PLOT - a MATLAB plotting script PYWERAMI - github.com/ondrolexa/pywerami spread-sheet programs, e.g., EXCEL for details on tab format refer to: perplex.ethz.ch/perplex/faq/Perple_X_tab_file_format.txt Select operational mode: 1 - properties at specified conditions 2 - properties on a 2d grid 3 - properties along a 1d path 4 - as in 3, but input from file 0 - EXIT 2 Retain the compositional criteria you defined earlier (y/n)? Answer yes only if you intend to extract properties for the same phase.