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