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Re: Errors in calculating large molecules

Alex Granovsky
gran@classic.chem.msu.su


Hello,

I forgot to mention that certain versions of Lustre file system
have a nasty bug causing a bogus ENOSPC error being returned
by a write() system call under some circumstances.

If you are using Lustre, try adding the following switches to
Firefly's command line:

-buggyfs -lustre

This could help.

Kind regards,
Alex Granovsky



On Tue Sep 12 '17 2:43pm, Andrey Degtyarev wrote
------------------------------------------------
>Hi all,
>There was a problem in calculating molecular clusters over ~100 atoms.

>Firefly 8.2.0, IntelMPI

>Text of error:
>          ********************
>          1 ELECTRON INTEGRALS
>          ********************
> FSF: fatal error no. 0x00020027 in sub WRITEREC on unit  10

> ADDRESS 0x094DBF37 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>In this case, a cluster of 87 atoms is calculated normally, out of 135 this error is output.


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