[molpro-user] Too many records - reservem
werner at theochem.uni-stuttgart.de
Sun Jun 30 08:51:50 BST 2013
This has nothing to do with the file size but only with the number of records on a file.
You can use data,truncate to truncate or erase a file after each step of your calculation.
erases File 2. But note that you might then loose restart information.
At the end of each job step a list of records ist printed, and you should
look at this in order to decide after how many records the file can be truncated.
For more details please see manual.
Am 29.06.2013 um 16:08 schrieb Gabriel Freitas <gabrielnfreitas at gmail.com>:
> Dear Molpro developers / users,
> I'm running single state, RHF-QCISD(T) AIMS trajectories in serial Molpro 2012 (non-trial version), and my jobs end prematurely with the following message (always on the 251th timestep of the job):
> More than 512 records on file 2
> ? Error
> ? Too many records
> ? The problem occurs in reservem
> It happens even though I export a large enough tmp directory (export TMPDIR=<tmpdir>) and adds it with -d option (molpro -d <tmpdir> job). The drive of this directory has 83 GB free.
> How can I avoid it? Can I "flush" the memory corresponding to the previous steps, regarding the information I need is printed in the AIMS outputs?
> Best regards,
> Molpro-user mailing list
> Molpro-user at molpro.net
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