Program structure

The program consists of several Fortran files, each contains one or several Fortran units. The files are:

• main.f - the main module.

  This is the main program unit taking care of all what follows.

• dimpar.h is the file defining maximum sizes of working arrays. The code must be recompiled after any change in this file.

• prcm.h is a header file common for most of program units. It contains static dimensioning of the working fields and definition of all global parameters. Practically all modules depend somehow on it.

• input.f This file contains subroutines which read the main input file and .mmol files.

• setup.f This file setup units, reference arrays and data structures

• mdstep.f This file contains MD integration algorithms, including thermostats and barostats as well as SHAKE algorithm for constraint dynamics

• forces.f This file contains subroutines responsible for calculations of different forces. Forces are divided into two groups: slow and fast forces. This division is essential only if the double time step algorithm is used. Procedure for updating the lists of neighbors is also included into this file

• mpi.f contains collection of MPI calls for creating parallel executable code. This is the standard version of this file, which uses real*4 size of data during communications.

  mpi_cray.f is Cray version of MPI calls for parallel execution

  mpi_double.f is a version of MPI calls for parallel execution with double precision for the data transfer

  mpi_safe.f is a version of MPI calls with some additional controls for communications.

  scalar.f is collection of dummy MPI calls which is used in a single-processor version of the code

• restart.f

  This file contains subroutines responsible for writing and reading restart file, dumping trajectories and other operations with input/output files

• aver.f collecting averages, including RDFs

• pimd.f Path Integral molecular dynamics

• tcf.f calculation of time correlation functions (obsolete)

• service.f is a collection of some procedures specific for molecular dynamics

• util.f is a collection of some other auxiliary procedures

• cpu_*.f are different variants of counting cpu time; getcpu.c is a C-function to count CPU-time