Struct ExecutionConfig¶
Defined in File chemsys.h
Struct Documentation¶
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struct ExecutionConfig¶
Hardware and OpenMP parallelisation configuration.
Encapsulates all fields related to thread detection, validation, and strategy selection. Separated from SystemData because execution configuration is orthogonal to molecular chemistry: thermochemical functions should not need to know about thread counts or HPC schedulers.
Public Members
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int omp_threads_requested = 0¶
0 = auto (default), >0 = user-specified
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int omp_threads_actual = 0¶
Final thread count after validation.
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int physical_cores_detected = 0¶
Hardware info for notifications.
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int scheduler_cpus_detected = 0¶
HPC scheduler allocated CPUs (0 = no scheduler)
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bool omp_user_override = false¶
Whether user explicitly set thread count via -omp-threads.
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int omp_strategy = 0¶
0=outer (T/P scan), 1=inner (vibrational loop)
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int omp_threads_requested = 0¶