Input/Output files

Input files:

Main input

specifying parameters of the Monte-Carlo sampling, inverse solver and input/output files: magic.inp

CG topology

for every CG-molecular type: [MCM]*.mcm

Reference distribution functions

: [RDFnPOT]*.rdf

Starting trial potentials

[RDFnPOT]*.pot. If not provided (or partially provided), the missing trial potential will be deduced from the RDF-file as potential of mean force or zero-potential, depending on user's choice.

Initial geometry for MC-process

in [XMOL]xmol-format (optional). In case of parallel execution, an individual file should be provided for each parallel process:
name-of-the-system.p<process-number>.i<iteration-number>.start.xmol

Output files:

General output

By default it is printed on the screen, but it is recommended to redirect it to a file (see example below)

Log/journal for every parallel process

. name-of-the-system.p<process-number>. In serial run it is written to the general output.

Resulting effective potentials

(starting potential for current iteration + correction): name-of-the-system.i<iteration-number>.pot

Monte-Carlo trajectory

of each parallel process:
name-of-the-system.p<process-number>.xmol

The final snapshot

of the system of each parallel process and iteration:
name-of-the-system.i<iteration-number>.p<process-number>.start.xmol This file can be used as a starting configuration for a consequent MC run. In case of a parallel MC run, a set of files is produced which are used as starting configurations for each processors at the next iteration.

Execution:

serial execution

: magic magic.inp

parallel execution

: mpirun -np number_of_processes magic magic.inp >magic.out