From owner-nwchem-users@emsl.pnl.gov Thu Jul 28 14:52:39 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j6SLqdiM026537 for ; Thu, 28 Jul 2005 14:52:39 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j6SLqdMM026536 for nwchem-users-outgoing; Thu, 28 Jul 2005 14:52:39 -0700 (PDT) Date: Thu, 28 Jul 2005 14:52:36 -0700 (PDT) From: Delwar Hossain Subject: Need help to use NWChem 4.7 To: nwchem-users@emsl.pnl.gov Message-id: <20050728215236.69896.qmail@web53708.mail.yahoo.com> MIME-version: 1.0 Content-type: multipart/alternative; boundary="0-723795253-1122587556=:67163" Content-transfer-encoding: 8bit DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=Message-ID:Received:Date:From:Subject:To:MIME-Version:Content-Type:Content-Transfer-Encoding; b=WxIJHrJnlSZlvP4rF1/pl53FXjdeksNqmXpWfV7k7Dmw9B7otGt+KekMWyi+FTx3D00C9qlXKvFb4ygA25fCqh8wEWNxbjBkR0fb9wONmmESuJ44zmiT2SYuOuFmD1U/T7gbo9gHqO7OYNjbkjLL45RzR/puXMjiK950qm0NGe0= ; Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --0-723795253-1122587556=:67163 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Sir, When I run job for DFT/B3LYP follwing I got the error message like : ------------------------------------------------------------------------ atomscf:atomd: error in atom scf 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 58: task dft energy ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: No section for this category 0:0:atomscf:atomd: error in atom scf:: 0 0:0:atomscf:atomd: error in atom scf:: 0 Last System Error Message from Task 0:: Permission denied 0: ARMCI aborting 0 (0). system error message: Permission denied 0: ARMCI aborting 0 (0). My input format is: START "get10li" title "get10li cage +1 state" memory total 900 mb permanent_dir . scratch_dir . charge 1 GEOMETRY autosym Ge -2.463788 -1.644679 -1.672689 ................................................. Ge 1.026352 2.777996 1.672983 .............................................. O -2.736178 2.158110 0.000000 .............................................. H -3.246605 2.562704 2.634155 .......................................... .......................................... H 4.131487 -0.163999 2.633625 END BASIS spherical H library STO-3G O library aug-cc-pVTZ END DFT direct XC vwn_1_rpa 0.129 lyp 0.871 Hfexch 0.218 slater 0.782 becke88 nonlocal 0.542 xperdew91 nonlocal 0.167 convergence energy 1e-7 grid xfine tolerances tight END TASK dft energy ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ The BPS job sript is as follows: #PBS -N nwc_01 #PBS -l nodes=2:ppn=2 #PBS -l walltime=48:00:00 #PBS -V #PBS -S /bin/bash #PBS -r n cd $PBS_O_WORKDIR export JOBDIR='/home/delwar/nwc_test1' export RESDIR='/home/delwar/nwc_test1' export INIDIR='/home/delwar/nwc_test1' export SRCDIR='/usr/local/NWChem/bin' echo $JOBDIR cd $JOBDIR cat $PBS_NODEFILE | sort | uniq > mfile /usr/bin/mpirun -np 4 -mach_file $PBS_NODEFILE $SRCDIR/nwchem 06cage.nw >& output ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------- As a new user I am unable to identify the exact error as well as solve it. I therefore beg your generous help. I also appreciate your comments regarding DFT calculation. With regards, Sinncerely yours, Delwar Hossain __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-723795253-1122587556=:67163 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit

Dear Sir,

When I run job for DFT/B3LYP follwing 

  I got the  error message like :

------------------------------------------------------------------------

atomscf:atomd: error in atom scf 0

------------------------------------------------------------------------

------------------------------------------------------------------------

current input line :

58: task dft energy

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

For further details see manual section:

No section for this category

0:0:atomscf:atomd: error in atom scf:: 0

0:0:atomscf:atomd: error in atom scf:: 0

Last System Error Message from Task 0:: Permission denied

0: ARMCI aborting 0 (0).

system error message: Permission denied

0: ARMCI aborting 0 (0).

My input format is:

START "get10li"

title "get10li cage +1 state"

memory total 900 mb

permanent_dir .

scratch_dir .

charge 1

GEOMETRY autosym

Ge -2.463788 -1.644679 -1.672689

.................................................

Ge 1.026352 2.777996 1.672983

..............................................

O -2.736178 2.158110 0.000000

..............................................

H -3.246605 2.562704 2.634155

..........................................

..........................................

H 4.131487 -0.163999 2.633625

END

BASIS spherical

H library STO-3G

O library aug-cc-pVTZ

END

DFT

direct

XC vwn_1_rpa 0.129 lyp 0.871 Hfexch 0.218 slater 0.782 becke88

nonlocal 0.542 xperdew91 nonlocal 0.167

convergence energy 1e-7

grid xfine

tolerances tight

END

TASK dft energy

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

The BPS job sript is as follows:

#PBS -N nwc_01
#PBS -l nodes=2:ppn=2
#PBS -l walltime=48:00:00
#PBS -V
#PBS -S /bin/bash
#PBS -r n

cd $PBS_O_WORKDIR
export JOBDIR='/home/delwar/nwc_test1'
export RESDIR='/home/delwar/nwc_test1'
export INIDIR='/home/delwar/nwc_test1'
export SRCDIR='/usr/local/NWChem/bin'
echo $JOBDIR
cd $JOBDIR

cat $PBS_NODEFILE | sort | uniq > mfile

/usr/bin/mpirun -np 4 -mach_file $PBS_NODEFILE $SRCDIR/nwchem 06cage.nw >& output

----------------------------------------------------------------------------------------------------------------------------------------------------------------------------

As a new user I am unable to identify the exact error as well as solve

it. I therefore beg your generous help. I also appreciate your comments

regarding DFT calculation.

With regards,

Sinncerely yours,

Delwar Hossain

__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com --0-723795253-1122587556=:67163--