Fix memory leak by deallocating S_X_SX comms data in fmmi() - #473
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AugustinLu
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davidbowler
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Aug 26, 2026
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This fix adds the missing call to deallocate S_X_SX's comms data in fmmi(). Without it, that comms structure is orphaned every step, and used memory grows linearly with simulation time in MD as well as geometry-optimisation runs.
The memory leak reported in #471 is confirmed suppressed on two different systems, and with different numbers of processes.
Checks with SZP, DZP and TZTP also show similar original memory leak and its suppression by the present fix.
The fix is confirmed to have no impact on the simulation results.