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 in‐
              stalled.

       -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 parame‐
              ter  specifications on the command line.  If a parameter is assigned multiple times, later assign‐
              ments override previous ones.

       -N NP, –numpoints=NP
              Set number of scan points, varying one or more parameters within specified intervals.  Such a  se‐
              ries  of simulations is called a scan.  To specify an interval for a parameter X, it should be as‐
              signed 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 in‐
              put 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”.

   INSTRUMENT OPTIONS
       -s SEED, –seed=SEED
              Set random seed (must be: SEED != 0)

       -n COUNT, –ncount=COUNT
              Set number of neutron to simulate

       -t trace, –trace=trace
              Enable trace of neutron through instrument

       -d DIR, –dir=DIR
              Put all data files in directory DIR.  Additionally, the directory will have subdirectories  1,  2,
              3,.  .  .  containing all data files output from the different simulations.

       –format=FORMAT
              Output data files using format FORMAT, usually McCode or NeXus (format list obtained from .out -h)

       –bufsiz=BUFSIZ
              Monitor_nD list/buffer-size (defaults to 1000000)

       –vecsize=VECSIZE
              vector length in OpenACC parallel scenarios

       –numgangs=NUMGANGS
              number of `gangs' in OpenACC parallel scenarios

       –gpu_innerloop=INNERLOOP
              Maximum particles in an OpenACC kernel run.  (If INNERLOOP is smaller than ncount we repeat)

       –no-output-files
              Do not write any data files

       -i, –info
              Detailed instrument information

       –list-parameters
              Print the instrument parameters to standard out

       –meta-list
              Print all metadata defining component names

       –meta-defined=META_DEFINED
              Print metadata names for component, or indicate if component:name exists.

       –meta-type=META_TYPE
              Print metadata type for component:name

       –meta-data=META_DATA
              Print metadata for component:name

FILES

       /usr/share/mcstas/resources   /usr/share/mcstas/tools/Python/mccodelib/mccode_config.json   ~/.mcstas/mc‐
       code_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.

                                                       git                                              mcRUN(1)