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Date: Thu, 28 Jul 2005 14:52:36 -0700 (PDT)
From: Delwar Hossain <hossaind2004@yahoo.com>
Subject: Need help to use NWChem 4.7
To: nwchem-users@emsl.pnl.gov
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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



__________________________________________________
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<DIV>
<DIV><FONT size=1>
<P>Dear Sir,</P>
<P>When I run job for DFT/B3LYP follwing&nbsp;</P>
<P>&nbsp; I got the&nbsp; error message like :</P>
<P>------------------------------------------------------------------------</P>
<P>atomscf:atomd: error in atom scf 0</P>
<P>------------------------------------------------------------------------</P>
<P>------------------------------------------------------------------------</P>
<P>current input line :</P>
<P>58: task dft energy</P>
<P>------------------------------------------------------------------------</P>
<P>------------------------------------------------------------------------</P>
<P>This error has not yet been assigned to a category</P>
<P>------------------------------------------------------------------------</P>
<P>For more information see the NWChem manual at</P>
<P></FONT><U><FONT color=#0000ff size=1>http://www.emsl.pnl.gov/docs/nwchem/nwchem.html</U></FONT><FONT size=1> </P>
<P>For further details see manual section:</P>
<P>No section for this category </P>
<P>0:0:atomscf:atomd: error in atom scf:: 0</P>
<P>0:0:atomscf:atomd: error in atom scf:: 0</P>
<P>Last System Error Message from Task 0:: Permission denied</P>
<P>0: ARMCI aborting 0 (0).</P>
<P>system error message: Permission denied</P>
<P>0: ARMCI aborting 0 (0).</P>
<P>My input format is:</P>
<P></P>
<P>START "get10li"</P>
<P>title "get10li cage +1 state"</P>
<P>memory total 900 mb</P>
<P>permanent_dir .</P>
<P>scratch_dir .</P>
<P>charge 1</P>
<P>GEOMETRY autosym</P>
<P>Ge -2.463788 -1.644679 -1.672689</P>
<P>.................................................</P>
<P>Ge 1.026352 2.777996 1.672983</P>
<P>..............................................</P>
<P>O -2.736178 2.158110 0.000000</P>
<P>..............................................</P>
<P>H -3.246605 2.562704 2.634155</P>
<P>..........................................</P>
<P>..........................................</P>
<P>H 4.131487 -0.163999 2.633625</P>
<P>END</P>
<P>BASIS spherical</P>
<P>H library STO-3G</P>
<P>O library aug-cc-pVTZ</P>
<P>END</P>
<P>DFT</P>
<P>direct</P>
<P>XC vwn_1_rpa 0.129 lyp 0.871 Hfexch 0.218 slater 0.782 becke88</P>
<P>nonlocal 0.542 xperdew91 nonlocal 0.167</P>
<P>convergence energy 1e-7</P>
<P>grid xfine</P>
<P>tolerances tight</P>
<P>END</P>
<P>TASK dft energy</P>
<P>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</P>
<P>The BPS job sript is as follows:</P>
<P>#PBS -N nwc_01<BR>#PBS -l nodes=2:ppn=2<BR>#PBS -l walltime=48:00:00<BR>#PBS -V<BR>#PBS -S /bin/bash<BR>#PBS -r n</P>
<P>cd $PBS_O_WORKDIR<BR>export JOBDIR='/home/delwar/nwc_test1'<BR>export RESDIR='/home/delwar/nwc_test1'<BR>export INIDIR='/home/delwar/nwc_test1'<BR>export SRCDIR='/usr/local/NWChem/bin'<BR>echo $JOBDIR<BR>cd $JOBDIR</P>
<P>cat $PBS_NODEFILE | sort | uniq &gt; mfile</P>
<P>/usr/bin/mpirun -np 4 -mach_file $PBS_NODEFILE $SRCDIR/nwchem 06cage.nw &gt;&amp; output</P>
<P>----------------------------------------------------------------------------------------------------------------------------------------------------------------------------</P>
<P>As a new user I am unable to identify the exact error as well as solve</P>
<P>it. I therefore beg your generous help. I also appreciate your comments</P>
<P>regarding DFT calculation.</P>
<P>With regards,</P>
<P>Sinncerely yours,</P>
<P>Delwar Hossain</P></FONT></DIV></DIV><p>__________________________________________________<br>Do You Yahoo!?<br>Tired of spam?  Yahoo! Mail has the best spam protection around <br>http://mail.yahoo.com 
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