Error:
cons_data: unable to get i_hbond_id 0
XYZ Geometry input file:
17
geometry
C 2.56053238 0.00000000 -0.32178249
C 1.28377833 0.00000000 0.52378962
H 2.60748061 -0.88346771 -0.96867846
H 3.45788510 0.00000000 0.30549716
H 2.60748061 0.88346771 -0.96867846
C 0.00000000 0.00000000 -0.31499271
H 1.28265917 0.87713360 1.18528745
H 1.28265917 -0.87713360 1.18528745
C -1.28377833 0.00000000 0.52378962
H 0.00000000 -0.87767386 -0.97758617
H 0.00000000 0.87767386 -0.97758617
C -2.56053238 0.00000000 -0.32178249
H -1.28265917 0.87713360 1.18528745
H -1.28265917 -0.87713360 1.18528745
H -2.60748061 0.88346771 -0.96867846
H -3.45788510 0.00000000 0.30549716
H -2.60748061 -0.88346771 -0.96867846
Current Input file:
echo
title "Relax Carbon Chain"
permanent_dir ./perm
scratch_dir ./scratch
start carbon-chain-force
geometry units angstrom noautoz
load carbon-chain-relaxed.xyz
end
basis
* library 6-31g**
end
dft
iterations 100
xc b3lyp
direct
end
python
task_energy('dft')
if (ga_nodeid() == 0):
print "@@Marker1\n"
input_parse('constraints; spring bond 1 12 5.0 10.0; end')
if (ga_nodeid() == 0):
print "@@Marker2\n"
task_energy('dft')
if (ga_nodeid() == 0):
print "@@Marker3\n"
end
In interactive mode on an MPI-enabled node:
nwchem -n 8 inputFile | tee output
Output generated from "grep @@ output":
@@Marker1
@@Marker2
The error it exits with:
"cons_data: unable to get i_hbond_id 0"
So it seems the first energy calculation works fine, the second one errors out. This happens with task_optimize and task_gradient as well - which makes sense because those call the energy calculator.
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