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Specialty Chemistry Forums => Materials and Nanochemistry forum => Topic started by: adhikary on May 29, 2020, 12:36:40 AM

Title: A serious Issue That I Have Faced and Need Help
Post by: adhikary on May 29, 2020, 12:36:40 AM

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.

Keshab K. Adhikary

Title: Re: A serious Issue That I Have Faced and Need Help
Post by: Enthalpy on May 29, 2020, 04:35:33 PM

Hi Adhikary,

The avatar is my personal work and it identifies me. I'd like you to find an other one. Thanks!

Title: Re: A serious Issue That I Have Faced and Need Help
Post by: adhikary on May 30, 2020, 02:50:13 AM

Dear Enthalpy,

It is changed. Thanks.

Title: Re: A serious Issue That I Have Faced and Need Help
Post by: adhikary on June 23, 2020, 09:22:53 PM

Dear all,

The problem really was serious. I solved the issue for the moment to continue the current works. It might be temporary solution. The whole drive was divided into three segments. I added segment 3 (drive F) to Drive C. The present total capacity is 582 Gb. The E-drive (segment 2) is 352 Gb. The jobs are running. But the system became little slower! Anyway job is running.

Adhikary