List of arguments

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)
--db=""	Database, "ig" or "mp", default is "ig"
--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

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

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

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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.

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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.