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Timer

Time energy and gradient evaluations.


Usage: ffxc Timer [-ghv] [--nt=0] [-n=5] files...
Time energy evaluations.
    files...            XYZ or PDB input files.
    --nt, --threads=0   Number of SMP threads (0 specifies use of all CPU cores).
-g, --noGradient        Ignore computation of the atomic coordinates noGradient.
-h, --help              Print this help message.
-n, --iterations=5      Number of iterations.
-v, --verbose           Print the energy for each iteration.