LAMMPS existing neuralmodel inference:Cu108/SNAdescriptor andSi64/SO3descriptor.
Onloginhost ordinaryaccount:bashanalyze.sh reads32providedconditions andcreatesCSV/fouractualfigures;bashrun.sh submitsoneP100job with16nativezero-stepconditions,144nativeforceevaluations,0MD;bashrun.sh v100 selectsV10016G.
Modelweights/descriptors bundledwithLAMMPS,alloriginalfilebytes andheaderspreserved.NotnewtrainingorDFTaccuracyvalidation.No CPUperformanceclaim.PlainCPUreferencewithinGPUallocation.Nocopyofbinaryorproprietarymodel.
CuNNforward reconstructedindependentlyfromnative30SNAfeatures;SiSO3forward not independentlyreimplemented.Bothmodels actualforce/virialenergyderivativechecks.
