5.2. Gaussian¶
Following version is available.
Version |
Settings |
Execution Queue |
|---|---|---|
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)
$ 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
%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
%CPU=0-111 %GPUCPU=0-7=0-3,56-59
Example of specifications in environment variables
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.
・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
#!/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
#!/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
!/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
!/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