NAME¶

mcrun - Running mcstas simulations from the command-line

SYNOPSIS¶

mcrun [-cpnN] INSTR [-sndftgahi] params={val|min,max|min,guess,max}... [-hB][-c CMD][-f FROM][-n NAME][-o DIR][-s SCRIPT]

DESCRIPTION¶

The mcrun front-end provides a convenient command-line interface for running simulations with the same automatic compilation features. It also provides a facility for running a series of simulations while varying an input parameter, as well as a multiparameter non-linear optimisation. The command mcrun sim args ... will compile the instrument definition INSTR e.g. sim.instr (if necessary) into an executable simulation sim.out. It will then run sim.out, passing the argument list args usually given as a series of param=value pairs. The -h option will list valid options.

OPTIONS¶

–version

show program’s version number and exit

-h, –help

show this help message and exit

-c, –force-compile

force rebuilding of instrument. This may be needed in case any component definitions are changed (in which case mcrun does not automatically recompile), or if a new version of mcstas has been installed.

-I I

Append path I to McCode search path (implies -c)

–D1=D1

Set extra -D args (implies -c)

–D2=D2

Set extra -D args (implies -c)

–D3=D3

Set extra -D args (implies -c)

-p FILE, –param=FILE

Read parameters from file FILE The file should consist of specifications of the form name =value separated by spaces or line breaks. Multiple -p options may be given together with direct parameter specifications on the command line. If a parameter is assigned multiple times, later assignments override previous ones.

-N NP, –numpoints=NP

Set number of scan points, varying one or more parameters within specified intervals. Such a series of simulations is called a scan. To specify an interval for a parameter X, it should be assigned two values separated by a comma. For example, the command mcrun sim.instr -N4 X=2,8 Y=1 would run the simulation defined in sim.instr four times, with X having the values 2, 4, 6, and 8, respectively. After running the simulation, the results will be written to the file mccode.dat by default. This file contains one line for each simulation run giving the values of the scanned input variables along with the integrated intensity and estimated error in all monitors

-L, –list

Use a fixed list of points for linear scanning

-M, –multi

Run a multi-dimensional scan

–autoplot

Open plotter on generated dataset

–autoplotter=AUTOPLOTTER

Specify the plotter used with –autoplot

–embed

Store copy of instrument file in output directory

–mpi=NB_CPU

Spread simulation over NB_CPU machines using MPI

–openacc

parallelize using openacc

–funnel

funneling simulation flow, e.g. for mixed CPU/GPU

–machines=machines

Defines path of MPI machinefile to use in parallel mode

–optimise-file=FILE

Store scan results in FILE (defaults to: “mccode.dat”)

–no-cflags

Disable optimising compiler flags for faster compilation

–no-main

Do not generate a main(), e.g. for use with mcstas2vitess.pl. Implies -c

–verbose

Enable verbose output

–write-user-config

Generate a user config file

–override-config=PATH

Load config file from specific dir

–optimize

Optimize instrument variable parameters to maximize monitors

–optimize-maxiter=optimize_maxiter

Maximum number of optimization iterations to perform

–optimize-tol=optimize_tol

Tolerance for optimization termination. When optimizetol is specified, the selected optimization algorithm sets some rele‐ vant solver-specific tolerance(s) equal to optimize-tol

–optimize-method=optimize_method

Optimization solver in ['powell', 'nelder-mead', 'cg', 'bfgs', 'newton-cg', 'l-bfgs-b', 'tnc', 'cobyla', 'slsqp', 'trust-con‐ str', 'dogleg', 'trust-ncg', 'trust-exact', 'trust-krylov'] (de‐ fault: powell) You can use your custom method method(fun, x0, args, **kwargs, **options). Please refer to scipy documentation for proper use of it: https://docs.scipy .org/doc/scipy/refer‐ ence/generated/scipy.optimize.mini mize.html?highlight=minimize

–optimize-minimize

Choose to minimize the monitors instead of maximize

–optimize-monitor=optimize_monitor

Name of a single monitor to optimize (default is to use all)

–showcfg=ITEM

Print selected cfg item and exit (paths are resolved and abso‐ lute). Allowed values are “bindir”, “libdir”, “resourcedir”, and “tooldir”.

FILES¶

/usr/share/mcstas/resources /usr/share/mcstas/tools/Python/mccodelib/mccode_config.json ~/.mcstas/mccode_config.json http://www.mcstas.org

EXAMPLES¶

Run the Test_SX example (Single crystal diffraction)

•

mcrun Test_SX.instr -d output_dir -n 1e7 TTH=13.4

AUTHORS¶

mcstas Team (mcstas.org)

SEE ALSO¶

mcstas(1), mcdoc(1), mcplot(1), mcrun(1), mcgui(1), mcdisplay(1)

AUTHORS¶

MCSTAS neutron Ray Tracing Team.