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examples/PACKAGES/pimdb/README
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This directory contains example input files for the pimdb/nvt and pimdb/langevin fix commands.
The demonstrated system is that of 3 non-interacting bosons in an harmonic trap.
The demonstrated system is that of 3 non-interacting bosons in a harmonic trap.
The input files initiate a simulation of 100 steps using 4 beads. The expected output log files are included.
The input files can be edited to provide a physically meaningfull output, by extending the simulations to a few nanoseconds
The input files can be edited to provide a physically meaningful output, by extending the simulations to a few nanoseconds
and increasing the number of beads (32 beads should be enough).
The total energy can be computed by summing the potential energy and either the virial or primitive kinetic energy estimator, and averaging over time.
Notice that for pimdb/langevin the summed value of either kinetic estimator is printed across all log files.
It should be taken from a single log file, with all files providing the same output.
For pimdb/nvt, one has to sum over the output of all log files. For the potentiak energy, summing over log files is required for both fix commands.
For pimdb/nvt, one has to sum over the output of all log files. For the potential energy, summing over log files is required for both fix commands.
The obtained energy should be compared to the analytical value of 0.00058031 Hartree.