@@ -399,32 +399,40 @@ and taking the value shown in the final column, which corresponds to the runtime
### Notes
The amount of memory available per MPI process must be altered according to the number of MPI processes being used. If this is not done the benchmark will crash with an out of memory (OOM) error. The input file keyword ``MAX_MEMORY`` in ``input_bulk_HFX_3.inp`` needs to be changed as follows:
```
```
MAX_MEMORY 14000
```
should be changed to
```
```
MAX_MEMORY new_value
```
The new value of ``MAX_MEMORY`` is chosen by dividing the total amount of memory available on a node by the number of MPI processes being used per node.
If a shorter runtime is desirable, the following line in ``input_bulk_HFX_3.inp``:
```
```
MAX_SCF 20
```
may be changed to
```
may be changed to
```
MAX_SCF 1
```
in order to reduce the maximum number of SCF cycles and hence the execution time.
in order to reduce the maximum number of SCF cycles and hence the execution time.
If the runtime or required memory needs to be reduced so the benchmark can run on a smaller number of nodes, the OPT1 basis set can be used instead of the default OPT2. To this end, the line
```
```
BASIS_SET OPT2
```
in ``input_bulk_B88_3.inp`` and in ``input_bulk_HFX_3.inp`` should be changed to
in ``input_bulk_B88_3.inp`` and in ``input_bulk_HFX_3.inp`` should be changed to
