ABINIT-MP is a software for fast fragment molecular orbital (FMO) calculations. Second-order perturbation calculations using four-body fragment expansions (FMO4) are also possible.
Please see this page for a detal of this software.
 
We have general-purpose CPU nodes version and vector nodes version, but there is a limitation on the modules that can be used. In addition, only processing by batch request is allowed. Examples of job scripts and job execution methods are described below.  

Node type With F function Without F function
SMP support SMP non-support SMP support SMP non-support
General-purpose CPU node group abinitmp_smp-fint abinitmp-fint abinitmp_smp abinitmp
Vector node group (not available) (not available) (not available) (not available) abinitmp-vec

Creating a Job Script: General Purpose CPU Nodes

The following example is a job script for executing ABINIT-MP with 19 MPI processes x 4 threads (using 1 node). There is no particular specification for the file name, but it is assumed to be abinit.sh in this section.

 

Creating a Job Script: Vector Node Group

The following example is a job script for running ABINIT-MP on a 40 MPI process (using 4 vector engines per node). There is no particular specification for the file name, but it is abinit-vec.sh in this section.

For other lines of the job script, see here.
 

execution method

Submit the job script you created.

% qsub abinit.sh

To check the status of the submitted job, here. When the execution is finished, the calculation result is output to the result file.   For a sample input file and manual, please refer to the following.

/system/apps/rhel8/cpu/ABINIT-MP/intel2020u4/1.22/no-fint/
/system/apps/rhel8/cpu/ABINIT-MP/intel2020u4/1.22/fint/
/system/apps/rhel8/vec/ABINIT-MP/nec2.3.1/1.22/no-fint/