I am trying to run two chemistry programs together that need the PATH environment changed in order to find one another. The manual says:

Under the UNIX operating systems, R.E.D. looks for the "GAMESS", "Gaussian" and "RESP" binaries and scripts using the "which" UNIX command. Thus, one should update the "$PATH" environment variable.

The binaries and files of interest are gamess.0n.x, rungms, and ddikick.x and are all located in /home/david/Bin/red/RED-III.52-Tools-Files. Following the advice found in parts of other threads I did the following:

  1. Opened the bashrc with gedit ~/.bashrc
  2. Added the line PATH=$PATH:/home/david/Bin/red/RED-III.52-Tools-Files
  3. Ran the software

The output of the program, which I will include below, suggests that the "which" command was unable to locate the binary. Any advice would be greatly appreciated!

                 * Software checking *
gamess.0n.x  (n = 0->9)                 [ NOT FOUND ]
rungms                                  [ NOT FOUND ]
ddikick.x                               [ NOT FOUND ]
resp                                    [ NOT FOUND ]
ERROR: Some program(s) cannot be executed

As a note, I found a similar issue on the program's forum (the only difference is they are using gaussian instead of gamess) but I have such an elementary understanding of PATHs and the "which" function that it is difficult to understand. Hopefully, the example is helpful.

I Am getting the following error. Can someone help?

* Software checking * 
gaussian [ NOT FOUND ] 
resp [ NOT FOUND ] 

You need to set up your .bashrc file if you use bash shell or .cshrc if you use tcsh/csh.

Here is a part of my .cshrc:

setenv SOFT /usr/local 
setenv AMBERHOME /usr/local/amber10 
setenv GAMESS_SCR /Big-disk/0QM_SCR 
setenv GAUSS_SCRDIR /Big-disk/0QM_SCR 
setenv g03root /usr/local 
source /usr/local/g03/bsd/g03.login 
set path = ($path $AMBERHOME/exe $SOFT/g03 $SOFT/gamess $SOFT/firefly)  

If I use the "which" UNIX command, I get:

[fyd_at_lynx ~]$ which g03 
[fyd_at_lynx ~]$ which resp 
  • 1
    Have you restarted the shell (e.g. closing and reopening the terminal) or manually sourced the changed file by running source ~/.bashrc? – Byte Commander Aug 2 '17 at 16:45
  • I thought that was the problem at first too. I tried closing and reopening the terminal and when that didn't work I tried restarting my computer. – DWK Aug 2 '17 at 16:53
  • 1
    Could you please edit your question and include the outputs of which gamess.0n.x rungms ddikick.x, echo $PATH and ls -l /home/david/Bin/red/RED-III.52-Tools-Files? – Byte Commander Aug 2 '17 at 16:56

The path is incorrect. /home/david/Bin/red/RED-III.52-Tools-Files is the source of the RED ESP program that is looking for GAMESS.

Instead, add the PATH=$PATH:/home/david/Bin/gamess to your bashrc. The path that was added to your bashrc file was essentially telling the program where to find itself.

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