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@ -171,7 +171,7 @@ to specify the path for these *model* and *descriptor* files.
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These can consume a significant amount of RAM for simulations of
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These can consume a significant amount of RAM for simulations of
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larger systems since their size depends on the total number of
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larger systems since their size depends on the total number of
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neighbors per MPI process.
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neighbors per MPI process.
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The *unified* keyword is followed by an argument specifying the
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The *unified* keyword is followed by an argument specifying the
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filename containing the serialized unified Python object and the "ghostneigh" toggle
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filename containing the serialized unified Python object and the "ghostneigh" toggle
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(0/1) to disable/enable the construction of neighbors lists including
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(0/1) to disable/enable the construction of neighbors lists including
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@ -147,7 +147,7 @@ void MLIAPData::generate_neighdata(NeighList* list_in, int eflag_in, int vflag_i
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memory->grow(eatoms,nlistatoms,"MLIAPData:eatoms");
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memory->grow(eatoms,nlistatoms,"MLIAPData:eatoms");
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nlistatoms_max = nlistatoms;
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nlistatoms_max = nlistatoms;
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}
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}
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// grow gamma arrays if necessary
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// grow gamma arrays if necessary
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if (gradgradflag == 1) {
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if (gradgradflag == 1) {
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