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How to run GRRM17 (with Gaussian 09)

GRRM17 program consists of two executables, GRRM17p and GRRM17.out. These executables require some environment variables. You may need to add the folowing lines to your ~/.bash_profile (bash) or ~/.login (csh/tcsh):

bash)

export GRRMroot='/usr/local/GRRM17'
export PATH="$GRRMroot:$PATH"
alias subgrr='GRRM17.out'
alias subgau='g09'
alias subchk='formchk'

csh/tcsh)

setenv GRRMroot /usr/local/GRRM17
setenv PATH "$GRRMroot:$PATH"
alias subgrr GRRM17.out
alias subgau g09
alias subchk formchk


The variable GRRMroot sets the location where GRRM17p and GRRM17.out are installed in your computer (in this case, for example, the executables are located in /usr/local/GRRM17). Add the path to $GRRMroot to your path environment variable. GRRM17p calls GRRM17.out by subgrr command, so that you should set an alias subgrr. The GRRM excutables call g09 program and formchk utility by the aliases subgau and subchk, respectively. If you use other commands to call Gaussian09 executables, you have to set appropriate ones instead of g09 and formchk (you may need to ask your system administrator).

Then, the GRRM17 program with an input file XXX.com can be executed by

$ GRRM17p XXX -pN -sT        ,

where XXX is the input file name without .com, N is the total number of parallel runs (-pN works only with ADDF, ReStruct, ReEnergy, RePath, MC-AFIR, or SC-AFIR keyword), and T is the time (in second) until the following Save&Shutdown starts; after T seconds, the program saves all data on disks and then goes to a shutdown of the calculation. A calculation terminated by the Save&Shutdown can easily be resumed by the above (exactly the same) submission command. The Save&Shutdown takes some time, and the calculation actually stops T + α seconds later, where α is comparable to the time required for one gradient or Hessian calculation in your calculation. This is because the GRRM17 program calls an external ab initio code (G09 in this case) to obtain gradient and/or Hessian, and the Save&Shutdown is not completed during the external code is running.


Among various files generated in a calculation, .log files show results, and .rrm files correspond to intermediate files. Some message files are generated: (1) XXX_message_STOP.rrm when the calculation is stopped by the Save&Shutdown, (2) XXX_message_END.rrm when finished normally, (3) XXX_message_ERROR.rrm when terminated with an error of the GRRM program, and (4) XXX_message_LinkERROR.rrm when terminated with an error in the external ab initio code. The Save&Shutdown can be executed manually by creating the XXX_message_STOP.rrm file in the working directory. If XXX_message_LinkERROR.rrm appears, check the output and input files of the external ab initio code (XXX_GauJOB.com and XXX_GauJOB.log in cases where G09 is used) to identify the problem. If XXX.log exists in the working directly, the GRRM program tries to resume the calculation; one needs to delete all files generated in the previous GRRM calculation to restart the calculation from the beginning.

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Updated At:Dec. 28, 2017, 7:33 p.m.

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