After some more testing - I can put in another basis with the input_parse() command and it works fine. I can also put in a fixed atom constraint (as opposed to the spring bond) and it seems to run both energy calculations fine - which makes me think that it is erroring out when it is calculating the additive spring term to the energy? When it goes to calculate the second energy it says "The DFT is already converged", prints the DFT energy, then errors out.
If I instead run all the same commands from outside the python task there are no errors and it will do everything the same as above except after printing out "The DFT is already converged" it says "adding spring # 1" and prints out energy related to the spring:
task dft energy
constraints; spring bond 1 12 5.0 10.0; end
task dft energy
So at this point, it looks like an off-by-one error because when I call task_energy('dft') from within python, it searches for constraint 0 instead of constraint 1 (what is printed when I run it from the nwchem input file instead of the python script).
The next thing I tried though, was splitting up the python blocks:
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"
end
task python
python
task_energy('dft')
if (ga_nodeid() == 0):
print "@@Marker3\n"
end
task python
This works. It seems that the rtdb is put into a working state between the task blocks.
Also, sorry for the duplicate posts below - please ignore them. I seemed to run into an ambiguous "URL not found" error pressing submit. Should have opened another browser window to see if changes were actually being applied.
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