I am trying to perform some optimization calculation with G09 with PM6 semi empirical method. However, the *.rwf file is taking huge amount hard disk memory. So, it is possible to minimize/avoid this problem.
I am not expert in Gaussian calculation that much.
Thanks in advance
You can split the .rwf file into smaller part and distribute across different disks.
Please check the Gaussian Manual: https://gaussian.com/running/?tabid=6
(Scratch Files tab)
You can also limit (to some extent) the amount of used disk space for scratch files using the MaxDisk keyword: https://gaussian.com/maxdisk/
Mr. Kumar,
Just open the exe-directory and delete the rwf file, when there is error termination.
Dear Bojidarka B. Ivanova
How can we do this on HPCs in ubuntu environment? I mean can we delete the *.rwf file while the Gaussian is running? I have an account in our university but the disk space is limited to 4.7GB and I also get the "No space is left on the device" message in the output. And as Simon Janich suggested should I use "maxdisk=4000MB"? will that be enough?
By the way my molecules are huge (PbS)68 quantum dots with LanL2DZ as basis sets.
Thanks in advance.
Don't delete the files while the calculation is running! This will kill your running job.
Given your options, MaxDisk seems to be the best, or possibly even only way to go.
Thank you Simon Janich Sir, I believe there is no way to perform this calculation. As we have limited amount of hard-disk space. I don't know is there any way to control the i/o (.rwf) file. I have tried performed similar calculation with "cp2k" and I observed that the basis set and MO's will written in output file of cp2k. There, we have option to control the data written in the output file. So, same can be done.
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