That OK below for a job in which I had made six
fragments from the molecule. Because the partial
charge calculation was unsatisfactory as to the
dipole moment value, I tried again by making two
fragments only. Although this can hardly be clear,
what should perhaps suggest a remedy is the final
warning below (beteen two lines) at the incomplete
calculation. No more an issue as to the size of memory
segments to allocate (I did the "echo .." as below).
Now the issue is "inappropriate ioctl for device". No
hope for suggestions from the computational software
part. The only hope is from debian people, I believe.
___________________________
Recovery file deleted
1 **********
* 0: Singular matrix in esp_fit 2
**********
0:0::: 2
0:0::: 2
Last System Error Message from Task 0:: Inappropriate
ioctl for device
0: ARMCI aborting 2 (0x2).
0: ARMCI aborting 2 (0x2).
system error message: Inappropriate ioctl for device
Creating: host=deb64, user=francesco,
file=/home/francesco/application/bin/application_executable,
port=35756
4: interrupt(1)
WaitAll: No children or error in wait?]
______________________________
Thanks
francesco
_________________________________________
--- Francesco Pietra <[EMAIL PROTECTED]> wrote:
> Hi Peter:
>
> Thanks. I set
>
> echo "60000000" >/proc/sys/kernel/shmmax
>
> because the segment to allocate was ca 39mb. In
> between the rows reporting the steady approach to
> scf
> energy, a row appeared:
>
> 1 warning: armci set_mem_offset: offset changed 0 to
> 8192
>
> and the calculation of partial charges completed
> successfully.
>
> As to a permanent solution, is any drawback in
> setting
> shmmax as above (or even to a higher value)
> permanently? Probably this issue of allocating big
> fragments will become routine, though I can't
> predict
> their size.
>
> francesco
>
> --- Peter Schueller <[EMAIL PROTECTED]> wrote:
>
> > Francesco Pietra wrote:
> > > QUESTIONS:
> > > 1) How to set shmmax in debian?
> >
> > for experiments i suggest:
> >
> > echo "10000000" >/proc/sys/kernel/shmmax
> >
> > for a permanent solution you have to edit
> > /etc/sysctl.conf where you will be able to put a
> > line like
> >
> > kernel.shmmax = 1000000
> >
> > (have a look at man sysctl.conf)
> >
> > But I don't know if this will work in your cluster
> > ...
> >
> > Best Regards,
> >
> > Peter
> >
> >
> > --
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> >
> >
>
>
>
>
>
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