List of arguments

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

The list of valid command line arguments is the following

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 (default)
--db=””	database, “ig” or “mp”, default is ig
--sys_in=””	system comp “mol” or “wt”, default is “mol”
--out_matlab=x	Matlab output, 0. inactive, 1. active

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

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

SiO2

Al2O3

CaO

MgO

FeOt

K2O

Na2O

TiO2

O

Cr2O3

H2O

Note that FeOt is the total iron!

Single point calculation

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

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

Here, the verbose is active, the selected database is “ig” (Igneous) and the bulk rock composition of test 0 is selected. The output of the verbose is saved as a log file log.txt.

If you want to do a computation using a different bulk rock composition you can pass the custom bulk such as:

./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 you can pass an input file containing the list of points such as

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

where “path_to_file” is the location of the file and “x” is an integer corresponding to the total number of points contained in the file. The file must have one point per line using the following structure

Mode(0-1)

Pressure(kbar)

Temperature(C)

Bulk_1

Bulk_2

…

Bulk_n

mode = 0 for global minimization
“Bulk_n” is the bulk rock composition in oxides (mol or wt fraction).

A valid list of points for an in-built test is given by is for instance:

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
(...)

You can compute the list of points using:

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

Note that verbose should be deactivated in parallel (–Verb=0 or –Verb=-1), however matlab output can be generated in parallel (–out_matlab=1). To compute a custom list of bulk-rock compositions you have to provide the oxide composition and replace the “0.0” such as:

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
(...)

Then compute the list of points while indicating the system composition unit (mol or wt fraction):

./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, you simply need to call “MPI” before MAGEMin and give the number of cores you want to use. Valid calls using previously defined input file are for instance:

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 desired number of cores. Here the results will be stored in an output file gathering the results of all points (see MATLAB output).