RESTART

RESTART
	Appendix A. Keyword Reference

Name

RESTART — Calculation will be restarted using results from disk.

Synopsis

 RESTART

Description

The use of this keyword tells AMPAC to read information from jobname.res and jobname.den files with the same root name to continue a calculation that has previously been halted. When a job is stopped by the program and the program has created a restart file, the calculation can be continued by specifying RESTART. The most common cause of a job stopping prematurely is exceeding the AMPAC defined time limit (see T=nnn). If the CPU time limit for a particular job is exceeded before the AMPAC time limit, no files usable for RESTART will be produced. When RESTARTing a calculation, it is not necessary to change the geometric data in the input file to reflect the new geometry. The geometry printed at the start of a restarted job will be that of the original data, not that of the restart file. NOTE: RESTART is intended for use in geometry optimizations. It’s use in other circumstances (frequency calculations, CI procedures, etc.) may lead to unpredictable results. Warning: The jobname.res files can grow to very large size on disk.

Abbreviation:

REST

Requires:

none

Default value: