MAGEMin command-line reference

MAGEMin is run using command line arguments when executing the binary file.

Valid Command Line Arguments

Arguments	Application
--version	Displays MAGEMin version
--help	Displays help
--Verb=x	Verbose option, 0: inactive, 1: active
--File=path	Given file for multiple point calculation
--n_points=x	Number of points when using File argument
--test=x	Run calculation on included test compositions
--Pres=y	Pressure in kilobar
--Temp=y	Temperature in Celsius
--Bulk=[y]	Bulk rock composition in molar amount
--Gam=[y]	Gamma, when a guess of gamma is known
--solver=x	Legacy, 0; PGE, 1; 2 Hybrid (default)
--rg=""	Research group / thermodynamic framework: "tc" (default, ThermoCalc-family), "sb" (Stixrude & Lithgow-Bertelloni), or "gh" (xMELTS/pMELTS/rMELTS)
--db=""	Database, e.g. "ig", "mp", or "all" (union of mp/mb/mbe/ig/igd/igad/um/ume/mpe), default is "ig" - see Databases information for the full list
--ds=x	Dataset selection: 62, 633, 634, 635 or 636
--sys_in=""	System composition: "mol" or "wt", default is "mol"
--out_matlab=x	Matlab output, 0: inactive, 1: active
--mbCpx=x	Metabasite database Dio, 0; Aug, 1
--mbIlm=x	Metabasite database Ilm, 0; Ilmm, 1
--mpSp=x	Metapelite database Sp, 0; Spl, 1
--mpIlm=x	Metapelite database Ilm, 0; Ilmm, 1
--buffer=""	Oxygen buffer, "qfm", "mw", "qif", "nno", "hm", "iw", "cco", "aH2O", "aO2", "aMgO", "aFeO", "aAl2O3", "aTiO2
--buffer_n=x	Buffer offset in the RTlog scale
--DEW_solve_algorithm=x	Inner solver for the DEW aqueous fluid model's charge-balance root-find: 0 = plain Picard + bisection (default), 1 = damped/mixed Picard + bisection, 2 = plain Picard + Newton safeguarded by bisection. C-CLI only - not yet exposed through Initialize_MAGEMin in MAGEMin_C.jl. See the DEW aqueous fluid model section.

where x is an integer, y a float/double, "" is a string and [] a comma-separated list of size number of oxides.

Note

mbCpx/mbIlm/mpSp/mpIlm only apply to their native single-system database (mb/mp respectively) - the all database keeps both phase variants each toggle switches between as independent, separately selectable phases instead.

Order of Oxides

The list of oxides must be given in the following order:

SiO₂	Al₂O₃	CaO	MgO	FeO	K₂O	Na₂O	TiO₂	O	Cr₂O₃	H₂O

Note

FeO is the total iron (FeOt) and O is the excess oxygen which is internally converted to Fe2O3.

---

Single Point Calculation

Using the previously defined arguments, a valid command to run a single point calculation with MAGEMin is:

./MAGEMin --Verb=1 --Temp=718.750 --Pres=30.5000 --db=ig --test=0 >&log.txt

Here:

• Verbose mode is active.

• The selected database is "ig" (Igneous).

• The bulk rock composition of test 0 is selected.

• The verbose output is saved as a log file log.txt.

To compute using a different bulk rock composition:

./MAGEMin --Verb=1 --Temp=488.750 --Pres=3.5000 --db=ig --Bulk=41.49,1.57,3.824,50.56,5.88,0.01,0.25,0.10,0.1,0.0 --sys_in=mol

---

Multiple Points Calculation

To run multiple points at once, pass an input file containing the list of points:

./MAGEMin --Verb=1 --File=path_to_file --n_points=x --db=ig

where:

• path_to_file is the location of the input file.

• x is an integer corresponding to the total number of points in the file.

File Structure

Mode(0-1)	Pressure (kbar)	Temperature (°C)	Bulk_1	Bulk_2	...	Bulk_n

• Mode = 0 for global minimization.

• Bulk_n represents the bulk rock composition in oxides (mol or wt fraction).

Example Input File

MAGEMin_input.dat:

0 0.0 800.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0 4.0 800.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0 8.0 800.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0 8.0 800.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
(...)

Run the computation:

./MAGEMin --File=/path_to_file/MAGEMin_input.dat --n_points=4 --test=0 --db=ig

To use a custom bulk-rock composition:

MAGEMin_input.dat:

0 0.0 800.0 41.49 1.57 4.824 52.56 5.88 0.01 0.25 0.10 0.1 0.0
0 4.0 800.0 44.49 1.56 3.24 48.56 5.2 0.01 0.25 0.10 0.1 0.0
0 8.0 800.0 42.49 1.27 3.84 51.56 4.28 0.01 0.25 0.10 0.1 0.0
0 8.0 800.0 40.49 1.87 1.824 50.56 6.08 0.01 0.25 0.10 0.1 0.0
(...)

Run the computation with system composition unit:

./MAGEMin --File=/path_to_file/MAGEMin_input.dat --n_points=4 --sys_in=mol --db=ig

---

Multiple Points in Parallel

To run a list of points in parallel, use MPI before MAGEMin and specify the number of cores:

mpirun -np 8 ./MAGEMin --File=/path_to_file/MAGEMin_input.dat --n_points=4 --db=ig --test=0 --out_matlab=1
mpiexec -n 8 ./MAGEMin --File=/path_to_file/MAGEMin_input.dat --n_points=4 --db=ig --test=0 --out_matlab=1

where 8 is the number of cores. The results will be stored in an output file gathering all points' results.

!!! note In parallel mode: - Verbose should be deactivated (--Verb=0 or --Verb=-1). - Matlab output can still be generated (--out_matlab=1).

THERMOCALC-like Output

If verbose is set to 1:

--Verb=1

a file named _thermocalc_style_output.txt containing information about the stable phase equilibrium is saved in the ./output/ directory.

---

MATLAB Output

If the following argument is used:

--out_matlab=1

a file named _matlab_output.txt containing information about the stable phase equilibrium is saved in the ./output/ directory.

This file, although similar in structure to _thermocalc_style_output.txt, presents the minimization results in more human-friendly units:

• Phase fraction and composition are expressed in wt fraction.

Note

This output is used by the MATLAB notebook MAGEMin_EquilibriumPath.mlx, developed by Dr. Tobias Keller (tobias.keller@erdw.ethz.ch), and added to MAGEMin in version v1.2.4.