« first day (336 days earlier)      last day (153 days later) » 

Secret
Secret
09:43
I think I will soon became an expert at Murphy's Law
Today's script that help me to check job status give me nonsense. After a while of painstalkingly checking, traced it down to a half overwritten output gaussian file
It seems when I resubmit the optimisation from where it last left off, it finishes earlier thus resulting in the whole .out to not be fully overwritten. The result is that there is two instance of the phrase "Normal termination in Gaussian 16 " which is what screwed up the job status script
> ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE
OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST
READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE
THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION
AND DESPOILATION THAT FOLLOWS.
-- E. R. HARRISON IN "COSMOLOGY" (1980)
Job cpu time: 1 days 9 hours 4 minutes 9.5 seconds.
Elapsed time: 0 days 3 hours 43 minutes 30.5 seconds.
File lengths (MBytes): RWF= 4150 Int= 0 D2E= 0 Chk= 126 Scr= 1
So my way to deal with this:
> ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE
OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST
READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE
THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION
AND DESPOILATION THAT FOLLOWS.
-- E. R. HARRISON IN "COSMOLOGY" (1980)
Job cpu time: 1 days 9 hours 4 minutes 9.5 seconds.
Elapsed time: 0 days 3 hours 43 minutes 30.5 seconds.
File lengths (MBytes): RWF= 4150 Int= 0 D2E= 0 Chk= 126 Scr= 1
 
10 hours later…
Martin - マーチン
Martin - マーチン
19:31
That sounds really weird; after all I would not expect any program to overwrite a file line by line, so it certainly is not an issue with that. I am also not quite sure what your script is checking, but if it is 'Normal termination' then that is a bad indicator. The program could run trough normally, but if a structure optimisation fails, you will still get an error.
And as a general guideline, never overwrite files. Always archive and delete and start fresh. G16 has nice features that make restarting even easier, like the %OldChk= directive...

« first day (336 days earlier)      last day (153 days later) »