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Output File Keywords

The %module outputs block names the optional files a run writes. Every keyword in it has a default, so the block itself is optional: leaving it out reproduces the file names CHAMP has always used.

Its purpose is to keep concurrent runs from writing over each other. A VMC and a DMC calculation started in the same directory both write their analytic forces to force_analytic unless they are told otherwise, and whichever finishes last wins.

%module outputs
    file_force_analytic  'force_vmc.dat'
%endmodule

The outputs module

  • Analytic force file

    Name of the file the analytic forces are written to at the end of a VMC or DMC run. Only written when iforce_analy 1 is set in %module general. Include the extension you want; the name is used verbatim, relative to the working directory. Quotes are optional.

    Default: force_analytic

    file_force_analytic  'force_dmc.dat'

Running VMC and DMC in the same directory

Give each run its own name and both sets of forces survive:

# vmc.inp
%module general
    title           'butadiene forces'
    mode            'vmc_one_mpi'
    iforce_analy     1
%endmodule

%module outputs
    file_force_analytic  'force_vmc.dat'
%endmodule

# dmc.inp
%module general
    title           'butadiene forces'
    mode            'dmc_one_mpi1'
    iforce_analy     1
%endmodule

%module outputs
    file_force_analytic  'force_dmc.dat'
%endmodule