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Development version of i-PI
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Getting weird error when trying to print out trajectory #199

Closed kuenzeln closed 6 years ago

kuenzeln commented 6 years ago

Hey,

as already discussed in the forum I have the error in the i-pi-dev/master branch that when

momenta

or momenta{} or momenta{atomic_unit} is defined the program crashes. But not while reading the xml file but first when one tries to connect the driver. You can try that in the examples/harmonic/ folder. The following input was used. input.xml.zip

The error which is shown is:

Traceback (most recent call last): File "/data/nk158/i-pi-dev-master/bin/i-pi", line 101, in main(args[0], options.do_yappi) File "/data/nk158/i-pi-dev-master/bin/i-pi", line 51, in main simulation.run() File "/cluster/data/nk158/i-pi-dev-master/ipi/engine/simulation.py", line 220, in run o.write() # threaded output seems to cause random hang-ups. should make things properly thread-safe File "/cluster/data/nk158/i-pi-dev-master/ipi/engine/outputs.py", line 318, in write self.system.trajs.print_traj(self.what, self.out, b=0, format=self.format, cell_units=self.cell_units, flush=doflush) File "/cluster/data/nk158/i-pi-dev-master/ipi/engine/properties.py", line 2297, in print_traj fatom.q = cq File "/cluster/data/nk158/i-pi-dev-master/ipi/utils/depend.py", line 802, in setattr return obj.set(self, value) File "/cluster/data/nk158/i-pi-dev-master/ipi/utils/depend.py", line 614, in set self.setitem(slice(None, None), value=value) File "/cluster/data/nk158/i-pi-dev-master/ipi/utils/depend.py", line 590, in setitem self.view(np.ndarray)[index] = value ValueError: could not broadcast input array from shape (4,3) into shape (3)

venkatkapil24 commented 6 years ago

can you git pull on master and try again ?

kuenzeln commented 6 years ago

Works now but it just prints one file even though I didn't write a certain bead number. Shouldn't it then print the momenta for each bead in a different file?

venkatkapil24 commented 6 years ago

can you try the fix-traj branch ?

kuenzeln commented 6 years ago

Works well with that change now. Thanks a lot! Should I close the issue then?

venkatkapil24 commented 6 years ago

If you can confirm that everything is in order, we can proceed to merge this one and close the issue.

kuenzeln commented 6 years ago

Guess so. With the change in engine/properties.py and engine/outputs.py everything works fine for me now.