Dear Colleagues, I am working with DMol3 in Biovia Material Studio 2017. Recently while I am working for optimization of a Graphene single sheet 8 x 8, it showed a strange failure notice. I tried for several times but it results same. It gives a failure notice as:
***** Error *****
I/O operation failed (38) during integral calculation. Could not write to a temporary file. Problem with disk space?
… Calling mpi_abort …
Error from parallel task 2: . . .
please see the attachment. I am working in a windows machine. It is installed Windows 10 Education Version 2019. The PC specification as follows:
Intel(R) Xenon(R) CPU E5-2650 v2 @ 2.60 GHz; RAM 32GB; System type 64-bit O/S.
Hard drive 1TB; partitioned into 3 segments.
Drive C: for only windows, 201 GB (free 167 GB), Drive E: for only Material Studio, 509 GB (Free 354 GB), and Drive F: only for data collection, 219 GB (free 219 GB).
If I run small molecule (less than 15 atoms) or use other modules it is working. But my present project is not running. I am expecting urgent help and your kind suggestion to resolve the problem, if available any. Advance thanks for all of you.
By this time I changed the drive capacity as, C drive 582GB and E drive 356GB. F drive is deleted. The same job is running, but I found some TEMP file as follows:
FOR21E0.tmp 6/6/2020 12:33 AM TMP File 15,299,439 KB
FOR21E1.tmp 6/6/2020 12:33 AM TMP File 14,934,798 KB
FOR21E2.tmp 6/6/2020 12:33 AM TMP File 15,711,640 KB
FOR21EF.tmp 6/6/2020 12:33 AM TMP File 14,776,953 KB
FOR21F0.tmp 6/6/2020 12:33 AM TMP File 14,637,155 KB
FOR21F1.tmp 6/6/2020 12:33 AM TMP File 14,909,833 KB
FOR21FF.tmp 6/6/2020 12:33 AM TMP File 13,929,515 KB
FOR220E.tmp 6/6/2020 12:33 AM TMP File 15,544,190 KB
total 8 such files.
Why are these files created? Is it usual and related to the Material Studio? I think these files are creating problems. Could anybody suggest me to resolve the problem?
Keshab Kumar Adhikary It seems there is a problem in file handling. Regarding the .tmp files you can use notepad to open and see them.
The may happen due to less disk space. If allocated memory is less than the memory need to calculate the integral, it will produce this error. You may try to increase the allocated memory.
Moreover try the same calculation in lesser basis set so that we can identify whether it is a memory problem or not.
Aadhityan Arivazhagan , Thank you for your very kind reply. By this time I increse the C-drive capacity to around 582 GB and F-drive was deleted. Now the job is running but with very slow progress. I am waiting upto finish/failed the job to check the next. Thank you for the concern and will contact soon after getting the result with recent change.
Keshab Kumar Adhikary You may check in task manager (Windows) how much memory(also process) it uses for calculation.
Keshab Kumar Adhikary
Hope you have resolved the issue, or what is the status? not that i can offer some solution, but curious to know, how many atoms in your system now? and do you need to run this on your system only? dont you have a link to any super computer?
for me it seems memory issue only. (just an intution, not much aware of its calculation part)
regards
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