From NWChem
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Just Got Here
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| 6:51:33 AM PDT - Wed, Jul 10th 2013 |
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Hi all
I have installed nwchem6.1 to run some QM/MM calculations, and I'm currently trying to run the example from the manual for a geometry optimization.
this is the pdb coordinate file (the one available on the website)
ATOM 1 OW WTR 1 -14.607 1.527 -13.927 340.60 O
ATOM 2 2HW WTR 1 -14.518 0.692 -13.384 251.89 H
ATOM 3 3HW WTR 1 -14.900 2.279 -13.338 320.12 H
END
and this is the input file I'm using, straight from the manual
start wtr
print debug
prepare
source wtr0.pdb
new_top new_seq
new_rst
modify segment 1 quantum
center
orient
solvate box 3.0
update lists
ignore
write wtr_ref.rst
write wtr_ref.pdb
end
task prepare
md
system wtr_ref
end
geometry
pprint xyz
end
basis
* library "6-31G"
end
dft
xc b3lyp
end
qmmm
region qm solvent
maxiter 10 1000
ncycles 5
density espfit
xyz foo
end
task qmmm dft optimize
ecce_print ecce
I'm getting this error message that I can't understand:
NWChem Property Module
----------------------
geom_print: geometry handle invalid 3
geom_print: open geometies: 2
1 geom_print: "geometry" -> "geometry"
2 geom_print: "geometry" -> "full_geometry"
geom_print: geometries in last accessed data base: 3
driverinitial
geometry
full_geometry
------------------------------------------------------------------------
property: geom_print ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
41: task qmmm dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:property: geom_print ?:: 0
(rank:0 hostname:Gotei13 pid:12109):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
I cannot figure out what's wrong. Are there any mistakes in the input? Could you share your experience about this?
System preparation (prepare module) works as expected, as does a single point calculation (I have tried running the QM/MM ESP charges calculation example from the manual)
Thank you in advance
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