Hi,
I tried running NW Chem job on the attached input file, but I endup with the error message pasted below.
INPUT:
title "CS2"
charge 0
geometry units angstroms
symmetry c1
S 0.00000 0.00000 1.56240
C 0.00000 0.00000 0.00000
S 0.00000 0.00000 -1.56240
end
basis
* library 6-31G**
end
dft
xc b3lyp
mult 1
end
task dft energy
bash-4.1$
Error: Message:
0:geom_binvr: #indep variables incorrect:Received an Error in Communication
Message from output file:
program = nwchem
date = Mon Feb 16 23:39:33 2015
compiled = Tue_Feb_03_11:44:37_2015
source = /nfs/working/sysmgr/Nwchem-6.5.revision26243-src.2014-09-10
nwchem branch = 6.5
nwchem revision = 26243
ga revision = 10506
input = CS2.nw
prefix = CS2.
data base = ./CS2.db
status = restart
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107200 doubles = 100.0 Mbytes
stack = 13107197 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
Geometries in the database
--------------------------
Name Natoms Last Modified
-------------------------------- ------ ------------------------
1 geometry 3 Mon Feb 16 23:28:20 2015
The geometry named "geometry" is the default for restart
Basis sets in the database
--------------------------
There are no basis sets in the database
NWChem Input Module
-------------------
CS2
---
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Turning off AUTOSYM since
SYMMETRY directive was detected!
------
auto-z
------
autoz: insufficient variables 2 3
1 autoz failed with cvr_scaling = 1.2 changing to 1.3
autoz: insufficient variables 2 3
2 autoz failed with cvr_scaling = 1.3 changing to 1.4
autoz: insufficient variables 2 3
3 autoz failed with cvr_scaling = 1.4 changing to 1.5
!! There are insufficient internal variables: expected 2 got 3
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
------------------------------------------------------------------------
geom_binvr: #indep variables incorrect 200003
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
9: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 200003.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[16565,1],0]
Exit code: 67
bash-4.1$
Thanks in advance.
Your help is highly appreciated.
-Tatireddy
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