Write xyz

write_xyz determines how often (every how many time steps) trajectory information is written to file trajectory_out.xyz during molecular dynamics. Note that for large systems and/or long MD times saving trajectory information at every time step may lead to exceedingly large files with sizes in the region of several gigabytes and beyond; be mindful not to exceed your computer's storage capacity.

Summary

Summary for write_xyz keyword

Required/optional	Type	Accepted values	Default	See also
Optional	Integer	Any positive integer, plus zero	0 (write only trajectory information at the beginning and end of the run; equivalent to setting it equal to md_nsteps)	writeouts, write_thermo

Example

write_thermo = 10 # writes out thermodynamic information every 10 time steps
write_xyz = 100 # writes out trajectory information every 100 time steps