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.
Keshab K. Adhikary