Nwchem 6.1: Unable to open nwchem.nw --- appending .nw

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Forum Vet

9:19:43 AM PDT - Fri, Jun 22nd 2012
Yes, the first argument after the executable should be the input file. -np 4 is a mpirun option, and hence should be before the executable. See the mpirun documentation. Bert Quote:Beulahsu Jun 20th 4:18 pm I have the same problem. Interestingly if you do <nwchem_executable_path> input.nw -np 4 > output.nw & , the program runs but uses only 1 processor. Does the program always expect the input file to be the second argument?