| 8:22:59 AM PST - Sat, Feb 4th 2017 |
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Ok, Edoapra, it seems I need your help with the compilation of NWChem.
My current build file is already here
http://pastebin.com/dREhnUnY
and the machine in which I want to install and run the code is the following
http://www.fz-juelich.de/ias/jsc/EN/Expertise/Supercomputers/JURECA/Configuration/Configur...
I already tried to comment the optimisation options and to switch to gcc, but still I get the wrong results in my test calculation on Au10. Maybe something went wrong with the MPI settings/location... Sorry but I am not expert, can you give me any suggestion?
Thanks a lot
Alessandro
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