Write thermo

From TurboGAP
Jump to navigation Jump to search

write_thermo determines how often (every how many time steps) thermodynamic information is written to file thermo.log during molecular dynamics.


Summary for write_thermo keyword
Required/optional Type Accepted values Default See also
Optional Integer Any positive integer 1 writeouts, write_xyz


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