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Hello all. I suspect this will be a simple case for an experienced csh scripter, but google is getting me nowhere on this one.

I'm trying to get someone else's set of scripts to work for me, and...

Thanks very much guys! That works perfectly.

I want to copy a file from the top directory into all the sub-folders and all of the sub-folders of those sub-folder etc. Does anyone have any idea how to do this?

Thanks in advance of any help...

How would I know if this is the case?

The commented line should not be commented. This is what my LIBMPI was set to. I tried it both with the .so file in the path and without and got the same error message.

Hello all. I've been trying to install NWCHEM in parallel on a new cluster, and have been able to get it to work on single processors by ignoring any MPI environment variables.

This is, of...

Thanks very much for your help. It's working well.

cheers
EMF

Hello All. I have an output file which contains the phrase "Total DFT Energy =" and then a number. This occurs many times in the output file, and what I want is to pipe the numbers (which are all...

That worked! Thanks so much! You've made my job 1000% easier.

Cheers,
EMF

Does anyone have any other ideas about where I might look for answers to this question? I had always assumed that the problem would end here and that someone on this board would know the answer...

When I put set -x in there properly as you say, it gives the following for the lines where I specify the path and try to execute nwchem:
+...

I create all of the directories and then write the input file in that directory under the name $basis_name$func_name$spin_name".nw", then try to run the program by outputting
>> nwchem...

Yes, the path comes back /opt/local/share/nwchem/nwchem. Does this tell anyone anything about why I can't just use it in the .sh script the same way I do other (more standard) commands?

Thanks...

Hello All. I suspect that this will be a clear noob question, but I haven't been able to figure it out using the usual methods, so I turn to you.

I've written a script to create input files for...