Synopsis

Timer [-ghvV] [-n=5] [--nt=0] file

Description

Time energy evaluations.

Options

-h, --help

Print command help and exit.

-V, --version

Print the Force Field X version and exit.

Timing Options

-g, --noGradient

Ignore computation of the atomic coordinates gradient.

-n, --iterations=5

Number of iterations.

--nt, --threads=0

Number of SMP threads (0 specifies use of all CPU cores).

-v, --verbose

Print the energy for each iteration.

Arguments

file

The atomic coordinate file in PDB or XYZ format.