Fix get_thermo #352
Fix get_thermo #352
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Estimated code review effort🎯 1 (Trivial) | ⏱️ ~2 minutes Poem
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![coderabbitai[bot]](https://avatars.githubusercontent.com/in/347564?s=60&v=4){kind=small}
| def get_thermo(job, funct_args): | ||
| if MPI.COMM_WORLD.rank == 0: | ||
| return np.array(job.get_thermo(*funct_args)) | ||
| return np.array(job.get_thermo(*funct_args)) |
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💡 Verification agent
🧩 Analysis chain
Verify the intended MPI behavior change and ensure consistency.
The removal of the if MPI.COMM_WORLD.rank == 0: check makes get_thermo inconsistent with other similar functions in this file (e.g., get_version, extract_setting, extract_global, etc.). This change means all MPI processes will now execute job.get_thermo(*funct_args), but only rank 0 will send the result back to the client.
Please verify:
- Is this the intended behavior for thermodynamic data access in your LAMMPS MPI setup?
- Should other similar functions also remove their rank restrictions for consistency?
- Are there any synchronization concerns with all ranks executing this call?
🏁 Script executed:
#!/bin/bash
# Search for other functions with similar MPI rank 0 restrictions
echo "Functions with MPI rank 0 restrictions:"
rg -A 2 "if MPI\.COMM_WORLD\.rank == 0:" --type py
echo -e "\nFunctions without MPI rank restrictions (excluding get_thermo):"
rg -B 2 -A 5 "def \w+\(job, funct_args\):" --type py | grep -A 7 -B 2 "return.*job\." | grep -v "if MPI.COMM_WORLD.rank == 0" | grep -v "get_thermo"Length of output: 9369
Guard get_thermo with an MPI rank-0 check for consistency
Our scan of pylammpsmpi/mpi/lmpmpi.py shows that nearly every data-returning wrapper (e.g., get_version, extract_setting, extract_global, extract_box, get_natoms, the various neighbor-list getters, etc.) is guarded by:
if MPI.COMM_WORLD.rank == 0:
return job.<…>However, get_thermo at lines 335–336 currently reads:
def get_thermo(job, funct_args):
return np.array(job.get_thermo(*funct_args))Without the rank check:
- All MPI ranks will redundantly call
job.get_thermo - Only rank 0 will send back results, risking confusion or deadlocks if
get_thermoitself uses MPI - The pattern diverges from the rest of the file
Please update get_thermo to:
def get_thermo(job, funct_args):
- return np.array(job.get_thermo(*funct_args))
+ if MPI.COMM_WORLD.rank == 0:
+ return np.array(job.get_thermo(*funct_args))Or, if the removal was intentional, document why get_thermo should run on all ranks and adjust other wrappers to match.
🤖 Prompt for AI Agents
In pylammpsmpi/mpi/lmpmpi.py at lines 335 to 336, the get_thermo function lacks
the MPI rank-0 guard present in other data-returning wrappers, causing all ranks
to call job.get_thermo redundantly. To fix this, wrap the call to job.get_thermo
inside an if statement checking if MPI.COMM_WORLD.rank == 0, returning the numpy
array only on rank 0 and returning None or an appropriate default on other ranks
to maintain consistency and avoid redundant calls.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #352 +/- ##
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Coverage 81.12% 81.12%
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Files 5 5
Lines 551 551
=======================================
Hits 447 447
Misses 104 104 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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@raynol-dsouza This fixes the |
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We can even remove all the restrictions to mpi rank zero and the tests still work. This is not a very convincing sign. Still it might be the more reliable option: |
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@jan-janssen it works now. Thanks for the quick fix! |
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