If GAUSS_SCRDIR environment variable is not set, scratch files are outputted to the same directory as input files.Įnvironment variable of GAUSS_EXEDIR should be set to the address to the folder where Gaussian is installed (e.g.
In order to use Gaussian program in CONFLEX, you have to also install Gaussian16 or Gaussian09 to your computer and set an environment variable for executing Gaussian program.Įnvironment variable of g16root or g09root should be set. Here, settings for using this function and results of conformation search by using CONFLEX and Gaussian programs are shown. In CONFLEX 8 and later, it can invoke Gaussian (16 or 09) as an external program and execute the geometry optimization and conformation search. In addition, it is conceivable that the composition of conformational isomers which are firstly obtained by conformation search using classical force field and are re-optimized by quantum chemistry calculation is different from that obtained by conformation search using only quantum chemistry calculation. Although the calculation using the force field is useful for exploring the energy minima fast and efficiently, it is impossible to run the calculation when atom types and/or force field parameters required for your target are deficient. Geometry optimization and conformation search performed by CONFLEX are normally executed using a classical molecular force field installed in CONFLEX itself. In either of cases, please submit the job with "jsub" command instead of g16sub/g09sub.Optimization and conformation search by using Gaussian program
The walltime limitation of the job is set to 72 hours. If you submit a job without any arguments other than input file name like above, this job will use 6 CPU cores on a node of "core" jobtype. In the target directory (CH3Cl here), submit a Gaussian job with g16sub CH3Cl]$ g16sub ch3cl.gjf You can see file list of directories using "ls" command. Then, go to the directory where you placed input file (CH3Cl directory in this example) using "cd" command. Once the file transfer finished, you then need to login to RCCS using SSH. In this example, we created CH3Cl directory under the home directory (/home/users/(username)/CH3Cl). You can create a directory on RCCS side for this job. ( Note: on RCCS system, /lustre/home/users/(username) and /home/users/(username) are the same path.)
This is because reasonable value will be automatically assigned according to the jobtype and number of CPU cores.Ĭonnect to .jp, and move to the folder (your PC side) where the Gaussian input file exists. For the memory amount, you don't need to set it manually. Number of CPU cores can be specified by -np option of g16sub/g09sub. Please note that %mem, %nprocshared, %cpu are usually overwritten by g16sub/g09sub. We need to send this file to RCCS first, and then run Gaussian.
In the following, we use ch3cl.gjf file (.gjf is one of the common file extensions of Gaussian input file) as an example. Please visit quickstartguide page if ssh, scp, sftp settings are not yet complete. Just to test the procedure, please use sample input below.
Aim of this page is to show how to run Gaussian jobs with g16sub command on RCCS.įollowing conditions must be satisfied beforehand.