Quote:Varnon Jul 12th 8:39 amHi,
I think that the problem is an error of typing in geometry module. In particular the double "p" in "pprint xyz". In the manual there isn't this keyword. So, for me you can try to delete one "p" (to have "print xyz") in your input and see what happen.
Hi Varon
I am sorry but i was wrong to post my input file
in my input there isn't geometry module (like manual example)
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
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
with this I'm getting the error message posted above
However if I try to run calculation using also the geometry module (without double "p" as you suggest) I'm getting this error
NWChem Input Module
-------------------
------------------------------------------------------------------------
geom_input: <tag> <x> <y> <z> [charge <q>] [mass <m>] [nuc[leus] point|pt|finite|fi] 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
26: print xyz
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:geom_input: <tag> <x> <y> <z> [charge <q>] [mass <m>] [nuc[leus] point|pt|finite|fi]:: 1
(rank:0 hostname:Gotei13 pid:4859):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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