Si64 SNAP/ML-IAP inference example.
Onloginhostasordinaryauthorizedaccount:bashanalyze.sh usesprovidedreference;bashrun.sh submits1P100SlurmGPUallocation,32nativezero-stepinferenceprocesses,224zero-stepforceevaluations;bashrun.sh v100 selectsV10016G,0MD.
PlainCPUreference runsinsameGPUallocation;no CPUperformanceclaim.No newtrainingorDFTaccuracyclaim.Modelsource:bundledSi_Zuo_JPCA2020 linear/quadraticSNAP,headerspreserved;MLIAPformatconversionkeepsallcoefficients.SelectP100(default)orV10016G;permissionforselectedpartitionrequired;TCandV10032excluded.
SNAP Kokkos explicitlynewtonon/neighhalf.Native sna/atom descriptorcomputeishost,notallGPUdescriptoracceleration.
Modelcoefficients/descriptor/pairsettings muststaymatched;linearandquadratic aredifferentmodels.
