Parameters defining arrays boundaries are given in
They define also the required memory. They can be decreased to
save memory or increased if they are not enough for the simulated system.
One of the most memory-consuming arrays is the list of the atom pairs within the cutoff distance. Its size is defined by parameters NTOT (maximum number of atoms) and NBLMX - maximum number of neighbors (within cutoff) for each atom. Since the list of neighbors is distributed among the available nodes, this parameter can be decreased in the case of parallel execution.
Another "memory consuming" parameters is MAXCF which defines the number
of point for calculation of time correlation functions. It can be set
to 1 if calculation of time correlation functions is not carried out
during the program run. Note also that calculation of TCF is not parallelized,
that is why it is often more appropriate for TCF calculations to dump
the trajectory and recalculate TCFs afterwords using the
Much memory can be also taken by the array with intermediate averages for
different parameters. Its size is NRQS*LHIST, where NRQS is maximum number
of calculated different averages and LHIST is the maximum number of series
for which these averages are calculated. It may be really big
for large macromolecules, if keyword
Average_internal is set to
yes. In this case, all bond lengths, covalent and torsion
angles are calculated and remembered.
The program checks correspondence of array boundaries to the input data and
stops if something is wrong. After correction of
dimpar.h, the code
must be recompiled.