CCL: Help to use NWCHEM



Dear CCL member,
I am trying to use NWCHEM for DFT calculation. When I run job, I got error message which I am unable to detect and solve.
I will be grateful to you if you kindly help me to solve the problem.
With best regards,
Sincerely yours
Delwar Hossain
hossaind2004-,-yahoo.com
 
The detail iformation is as follows:
 
PBS Script:
 
#PBS -N nwc_02
#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_gepossT10li'
export RESDIR='/home/delwar/nwc_gepossT10li'
export INIDIR='/home/delwar/nwc_gepossT10lii'
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 get10li.nw* >& output
Input fule:
 
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 -2.372170 0.094069 -1.883851
O -0.822363 -2.226157 -1.882592
O 1.207494 3.268003 0.000000
O -2.736178 2.158110 0.000000
---------------------------------------------
---------------------------------------------
H -3.246605 2.562704 2.634155
H -3.437726 -2.297464 2.634044
H 1.432246 3.878159 -2.633919
H -3.246604 2.562704 -2.634155
Li -0.00092 -0.000003 0.000000
END
BASIS
  H  library 6-311G*
  O  library 6-311G*
  Ge library "LANL2DZ ECP"
  Li library 6-311G*
END
DFT
  direct
  iterations 50
  XC vwn_1_rpa 0.19 lyp 0.81 HFexch 0.20  slater 0.80 becke88 nonlocal 0.72
END
task dft energy numerical
 
 
Output error message:
 
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 H                          6-311G*                  3        3   3s
 O                          6-311G*                  8       19   4s3p1d
 Ge                       LANL2DZ ECP                4        8   2s2p
 Li                         6-311G*                  8       19   4s3p1d

hdbm_fseek: Stale NFS file handle
write_file_entry: failed to position file
rtdb_seq_put_info: put failed for "basis:ao basis:bs_nr_tags" in ./get10li.db
  bas_rtdb_store: ERROR
  one or more put operations failed
 ------------------------------------------------------------------------
 bas_input: failed to store basis        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    51: END
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the specified basis set
 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

 For further details see manual section:
 
0:0:bas_input: failed to store basis:: 0
0:0:bas_input: failed to store basis:: 0
Last System Error Message from Task 0:: Invalid argument
  0: ARMCI aborting 0 (0).
  0: ARMCI aborting 0 (0).
system error message: Invalid argument
 
 
-----------------------------------------------------------------------------------------------------------------------
 geom_rtdb_load: not found or rtdb corrupt: geometry -> geometry
 geom_rtdb_load: open geometies:  1
  1 geom_rtdb_load: "geometry" -> "geometry"
 geom_rtdb_load: geometries in last accessed data base:  1
 geometry
 ------------------------------------------------------------------------
 rdinput: no geometry        72
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    58: task dft energy numerical
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at           
 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html        

 For further details see manual section:
                                                                                                                                                                    & nbsp;                                                       
0:0:rdinput: no geometry:: 72
Last System Error Message from Task 0:: Permission denied
  0: ARMCI aborting 72 (0x48).
system error message: Permission denied
0:0:rdinput: no geometry:: 72
  0: ARMCI aborting 72 (0x48).
-------------------------------------------------------------------------------------------------------------------------------
 current input line :
    58: task dft energy numerical
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 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
  0: ARMCI aborting 0 (0).
Last System Error Message from Task 0:: Permission denied
  0: ARMCI aborting 0 (0).
system error message: Permission denied
0:0:atomscf:atomd: error in atom scf:: 0
 

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