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”.

   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/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.

                                               git                                       mcRUN(1)