Gaussian
===================================

Following version is available.

.. csv-table:: 
   :header: "Version", "Settings","Execution Queue"
   :widths: 20, 79, 1

   "C.02(CPU)", "source /work/app/Gaussian/C.02/g16.profile", "P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001"
   "C.02(GPU)", "source /work/app/Gaussian/C.02_gpu/g16.profile", "A_002 CA_001 DA_002"

Prepare input files of Gaussian 16(\*\*\*.com) in the working directory.
The following input file calculates geometry optimization for hexacarbonyl. 
It specifies Hartree-Fock method and 3-21G basis set.


(Example)

.. code-block :: none

   $ ls -l /work/app/Gaussian/example.com
   -rw-r--r-- 1 root root 420 Jul 12 16:33 /work/app/Gaussian/example.com 


・The number of threads(CPU version)

Below is an example using 112 cores. 

Example

.. command-format::

   %CPU=0-111 
   %Chk=/work/scratch/userID/example_app.chk 


・The number of threads(GPU version)

To utilize the GPU, it is necessary to specify the number of cores and GPUs. Below is an example using 112 cores and 8 GPUs.

Example of specifications in the input file

.. command-format::

   %CPU=0-111 
   %GPUCPU=0-7=0-3,56-59 

Example of specifications in environment variables

.. command-format::
   export GAUSS_CDEF="0-111" 
   export GAUSS_GDEF="0-7=0-3,56-59" 

Not all calculations are applicable, so please consider reviewing intermediate results and setting time limits for the duration.

Please refer to the following pages.

http://gaussian.com/gpu/


・Temporary File Output Location Settings 

Please create a directory under /work/scratch with your account name.
Specify the temporary file output destination in the input file as shown below.

(Example) 
 %CPU=0-111
 
 %Chk=/work/scratch/userID/example_app.chk

- Job Submission Script

・CPU ver

.. code-block :: none

   #!/bin/sh 
   #PBS -l select=1 
   #PBS -q queue 
   #PBS -N jobname

   export g16root=/work/app/Gaussian/C.02
   source ${g16root}/g16.profile

   cd $PBS_O_WORKDIR

   g16 input file 2> error file

・GPU ver

.. code-block :: none

   #!/bin/sh 
   #PBS -l select=1 
   #PBS -q queue 
   #PBS -N jobname

   export g16root=/work/app/Gaussian/C.02_gpu
   source ${g16root}/g16.profile

   cd $PBS_O_WORKDIR

   g16 input file 2> error file

- Example

・CPU ver

.. code-block :: none

   !/bin/sh 
   #PBS -l select=1 
   #PBS -q P_030 
   #PBS -N g16 
 
   export g16root=/work/app/Gaussian/C.02
   source ${g16root}/g16.profile

   cd $PBS_O_WORKDIR

   g16 test0000.com 2> g16.err

・GPU ver

.. code-block :: none

   !/bin/sh 
   #PBS -l select=1 
   #PBS -q A_002
   #PBS -N g16 
 
   export g16root=/work/app/Gaussian/C.02_gpu
   source ${g16root}/g16.profile

   cd $PBS_O_WORKDIR

   g16 test0000.com 2> g16.err