MRCC

Installed versions:

mrcc.2023-08-28

Submitting an MRCC calculation

The subMRCC script submits the <Input file> as a MRCC job to the Komondor CPU queue. The corresponding SLURMM job submission can be done in the following way:

/opt/software/packages/mrcc/20230828/subMRCC230828 <number of processors> <Input file>

Alternatively, use the following alias:

alias MRCC230828='/opt/software/packages/mrcc/20230828/subMRCC230828'

In this case, the job submission can be performed more conveniently with the following command

MRCC230828 <number of processors> <Input file>

The MRCC output file only differs from the input in its extension (.out) which appears in the same folder as the input is located. MRCC is capable of utilizing both OpenMP and MPI for parallelization, and the number of processors must always be provided in the command line. By default, OpenMP is used for parallel execution, unless the mpitasks option is specified in the MRCC input file. A warning will be printed if the value ‘mpitasks’ does not match the number of processors in the command line. The default memory allocation is 2000MB, unless a different value is specified in the input file using the ‘mem’ keyword (note: memory must always be specified in MB).

An example MRCC input:

# Single Point

basis=cc-pVDZ
calc=HF

mult=1
unit=angs
geom=xyz
8

C    0.765317    0.000000    0.000000
H    1.164483    1.006642    0.170694
H    1.164478   -0.355494   -0.957128
H    1.164488   -0.651149    0.786427
C   -0.765317    0.000000    0.000000
H   -1.164488    0.651723   -0.785951
H   -1.164483   -1.006517   -0.171430
H   -1.164478    0.354794    0.957387

Alternatively, MRCC can also be called via ORCA program package as an interface. Whenever MRCC program used as an ORCA interface, it is restricted to single point energies but can also be used for rigid scan calculations or numerical frequencies.

Estimating computational requirements

There is no universal rule of thumb for the resource allocation of MRCC calculations, as the variety of chemical systems and theoretical methods have different resource demands. You need to develop the ability to independently estimate performance requirements. If you prefer to create your own specific SLURM script, you can invoke MRCC by pointing to /opt/software/packages/mrcc/20230828/.

You can find MRCC specific information at the following locations:

https://mrcc.hu/index.php

Update: 2024.12.20.