CCL: Help to use NWCHEM
- From: Delwar Hossain <hossaind2004-,-yahoo.com>
- Subject: 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
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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