4.2 Memory and Parallel Settings

The settings of memory and the number of processors are identical to that in Gaussian. For example, the following syntax

%nprocshared=8
%mem=16GB

requests a automr calculation use 16GB memory and 8 processors. Please specify reasonable/proper computational resource. For example, %mem=1GB with %nprocshared=8 is usually unreasonable. Note that only %nprocshared and the unit GB is supported. Some DON'T things are listed below:
(1) Do not use units MB, MW, GW, and do not use %cpu to specify the number of processors.
(2) Do not write %chk=xxx.chk since it is useless for automr.

Multireference computations usually require a large memory, so it is recommended to use at least %mem=1GB for even a small molecule. It is also recommended to set mem (in GB) ≥ nproc. Note that the memory and parallel settings of OpenMolcas in your ~/.bashrc (MOLCAS_NPROCS and MOLCAS_MEM) will be overridden by settings in the .gjf file, and the OpenMP version or MPI version of OpenMolcas can be automatically detected. The memory and parallel settings of the BDF program is controlled by variables in the Shell script bdf-pkg/sbin/run.sh, you should properly modify the script before doing computations.

The memory and parallel settings are passed into various programs called by automr (e.g. PySCF, Gaussian, etc). The automr itself only needs negligible memory and usually run in a serial mode.