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|g16 < g16_test2.com >& g16_test2.log & # g16 saves runtime file to /localscratch/yourid/ | |g16 < g16_test2.com >& g16_test2.log & # g16 saves runtime file to /localscratch/yourid/ | ||
}} | }} | ||
=== Restart | === Restart jobs === | ||
Gaussian jobs can always be restarted. | Gaussian jobs can always be restarted from the previous <tt>rwf</tt> file. | ||
The geometry optimization | |||
The geometry optimization can be restarted from the <tt>chk</tt> file as usual. | |||
The one-step computation, such as Analytic frequency calculations, including properties like ROA and VCD with ONIOM; CCSD and EOM-CCSD calculations; NMR; Polar=OptRot; CID, CISD, CCD, QCISD and BD energies, can be restarted from <tt>rwf</tt> file. | The one-step computation, such as Analytic frequency calculations, including properties like ROA and VCD with ONIOM; CCSD and EOM-CCSD calculations; NMR; Polar=OptRot; CID, CISD, CCD, QCISD and BD energies, can be restarted from <tt>rwf</tt> file. | ||
To restart a job from previous <tt>rwf</tt> file, you need to know the location of this <tt>rwf</tt> file from your previous run. | |||
The restart input is simple: first you need to specify %rwf path to the previous <tt>rwf</tt> file, secondly change the keywords line to be #p restart, then leave a blank line at the end. | |||
A sample restart input is like: | |||
{{File | |||
|name=restart.com | |||
|lang="bash" | |||
|contents= | |||
%rwf=/scratch/yourid/jobid/name.rwf | |||
%NoSave | |||
%chk=name.chk | |||
%mem=5000mb | |||
%nprocs=16 | |||
#p restart | |||
(one blank line) | |||
}} | |||
<div class="mw-translate-fuzzy"> | <div class="mw-translate-fuzzy"> | ||