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6.10 Checking the program status (STATUS)

STATUS,[ALL$\vert$LAST|commands],[IGNORE$\vert$STOP$\vert$CRASH],[CLEAR]

This command checks and prints the status of the specified program steps. commands may be a list of commands for wavefunction calculations previously executed in the current job. If no command or LAST is specified, the status of the last step is checked. If ALL is given, all program steps are checked.

If CRASH or STOP is given, the program will crash or stop, respectively, if the status was not o.k. (STOP is default). If IGNORE is given, any bad status is ignored. If CLEAR is specified, all status information for the checked program steps is erased, so there will be no crash at subsequent status checks.

Examples:

STATUS,HF,CRASH;
will check the status of the last HF-SCF step and crash if it was not o.k. (i.e. no convergence). CRASH is useful to avoid that the next program in a chain is executed.
STATUS,MULTI,CI,STOP;
will check the status of the most previous MULTI and CI steps and stop if something did not converge.
STATUS,RHF,CLEAR;
will clear the status flag for last RHF. No action even if RHF did not converge.
Note that the status variables are not recovered in a restart.

By default, the program automatically does the following checks:

1.) If an orbital optimization did not converge, and the resulting orbitals are used in a subsequent correlation calculation, an error will result. This the error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive.

2.) If a CCSD$\vert$QCI$\vert$BCC$\vert$LMPn calculation did not converge, further program steps which depend on the solution (e.g, Triples, CPHF, EOM) will not be done and an error will result. This can be avoided using the NOCHECK option on the command line.

3.) In geometry optimizations or frequency calculations no convergence will lead to immediate error exits.



Next: 6.11 Global Thresholds (GTHRESH) Up: 6 PROGRAM CONTROL Previous: 6.9 Text cards (TEXT)   Contents   Index   PDF

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