Disregard the message, please. It was a mistake in the setup. Thanks francesco
--- Francesco Pietra <[EMAIL PROTECTED]> wrote: > 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 > > > > > > > > > -- > > > To UNSUBSCRIBE, email to > > > [EMAIL PROTECTED] > > > with a subject of "unsubscribe". Trouble? > Contact > > > [EMAIL PROTECTED] > > > > > > > > > > > > > > > > > ____________________________________________________________________________________ > > Never miss an email again! > > Yahoo! Toolbar alerts you the instant new Mail > > arrives. > > > http://tools.search.yahoo.com/toolbar/features/mail/ > > > > > > > ____________________________________________________________________________________ > No need to miss a message. Get email on-the-go > with Yahoo! Mail for Mobile. Get started. > http://mobile.yahoo.com/mail > ____________________________________________________________________________________ Be a PS3 game guru. Get your game face on with the latest PS3 news and previews at Yahoo! Games. http://videogames.yahoo.com/platform?platform=120121 -- To UNSUBSCRIBE, email to [EMAIL PROTECTED] with a subject of "unsubscribe". Trouble? Contact [EMAIL PROTECTED]
