"0:geom input:center is neither atom nor bq:Received an Error in Communication" error message

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Hi All,

I ran NWChem code on a simple file (input file content is pasted below), when I run the code, it threw the error message mentioned below.

INPUT FILE:

title "AlCl3 CAM-B3LYP/6-31G** DFT energy"
memory total 400 mb
echo
geometry units angstroms
symmetry d3h
Al1 0.0000140000000 -0.0004300000000 0.0000000000000
Cl2 -0.0000410000000 2.0879740000000 -0.0000000000000
Cl3 1.8085990000000 -1.0438530000000 -0.0000000000000
Cl4 -1.8085690000000 -1.0437890000000 -0.0000000000000
&
end
basis
  • library 6-31G**
end

dft
xc xbnl07 0.90 lyp 1.00 hfexch 1.00
cam 0.33 cam_alpha 0.0 cam_beta 1.0
direct 4
iterations 100
end

task dft energy




Error Message:


          Job information
---------------

   hostname        = abc.xyz.123
program = nwchem
date = Fri Feb 13 21:08:14 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 = LRC-Set_1.nw
prefix = LRC-Set_1.
data base = ./LRC-Set_1.db
status = restart
nproc = 1
time left = -1s



          Memory information
------------------

   heap     =   13107196 doubles =    100.0 Mbytes
stack = 13107201 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 = .


0:geom_input:center is neither atom nor bq:Received an Error in Communication

          Geometries in the database
--------------------------

 There are no geometries in the database


          Basis sets in the database
--------------------------

 There are no basis sets in the database



                               NWChem Input Module
-------------------


                       AlCl3 CAM-B3LYP/6-31G** DFT energy
----------------------------------
------------------------------------------------------------------------
geom_input:center is neither atom nor bq 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
10: &
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/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 -1.

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: [[11477,1],0]
Exit code: 255



Your help is much appreciated.

Thanks,
-Tatireddy

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After the fourth atom labeled "Cl4" there is a line with just an ampersand "&". NWChem, rightly so, has no clue what you mean with that. My suggestion would be to remove that line and I think the job should run then.


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