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question about lammps input file for rotations #2

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DavideTisi opened this issue Dec 12, 2024 · 0 comments
Open

question about lammps input file for rotations #2

DavideTisi opened this issue Dec 12, 2024 · 0 comments

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@DavideTisi
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I am trying to reproduce panel b of figure 1, with the new ipi rotation implementation of michele. I had few questions on the content of folder data/test_errors.

  • the runme files use replay_test.xml as input of ipi but there is no replay_test.xml file in the folder. I imagine the actual file is replay.xml. This is true for all the folders the runme uses a replay_test.xml while the actual file is called replay.xml
  • in replay.xml in data/test_errors I am a bit puzzled by the output section, which according both to the input file and the log.ipi file looks like:
<output prefix='test-multi'>
      <trajectory stride='1' filename='pos' format='ase'> positions </trajectory>
      <trajectory stride='1' filename='for' format='ase'> forces </trajectory>
      <properties stride='1'> [ step, time, conserved, temperature{kelvin}, kinetic_md, potential, pressure_md ] </properties>
      <properties stride='1' filename='delta'> [ step, pot_component_raw(0), pot_component_raw(1), pot_component_raw(2), pot_component_raw(3), pot_component_raw(4), pot_component_raw(5) ] </properties> 
      <trajectory stride='1' filename='f-aug-i' format='ase'> forces_component_raw(1) </trajectory>
      <trajectory stride='1' filename='f-aug-1' format='ase'> forces_component_raw(2) </trajectory>
      <trajectory stride='1' filename='f-aug-1i' format='ase'> forces_component_raw(3) </trajectory>
      <trajectory stride='1' filename='f-aug-2' format='ase'> forces_component_raw(4) </trajectory>
      <trajectory stride='1' filename='f-aug-2i' format='ase'> forces_component_raw(5) </trajectory>
   </output>

But to match the actual names of the output in the directory and the name logic used in the rest of the input file, should't look like this:

<output prefix='test-multi'>
   <trajectory stride='1' filename='pos' format='ase'> positions </trajectory>
   <trajectory stride='1' filename='for' format='ase'> forces </trajectory>
   <properties stride='1'> [ step, time, conserved, temperature{kelvin}, kinetic_md, potential, pressure_md ] </properties>
   <properties stride='1' filename='delta'> [ step, pot_component_raw(0), pot_component_raw(1), pot_component_raw(2), pot_component_raw(3), pot_component_raw(4), pot_component_raw(5) ] </properties> 
    <trajectory stride='1' filename='f-aug-1' format='ase'> forces_component_raw(0) </trajectory>
   <trajectory stride='1' filename='f-aug-i' format='ase'> forces_component_raw(1) </trajectory>
   <trajectory stride='1' filename='f-aug-2' format='ase'> forces_component_raw(2) </trajectory>
   <trajectory stride='1' filename='f-aug-2i' format='ase'> forces_component_raw(3) </trajectory>
   <trajectory stride='1' filename='f-aug-3' format='ase'> forces_component_raw(4) </trajectory>
   <trajectory stride='1' filename='f-aug-3i' format='ase'> forces_component_raw(5) </trajectory>
</output>

Am I missing something?

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