Compilation of NAMD from Source (Cray XC40)

From: Richter, Stefan (stefan.richter_at_h-its.org)
Date: Tue Oct 13 2015 - 09:26:06 CDT

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I try to compile NAMD on a Cray XC40. I've loaded the craype-hugepages8M and swapped the PrgEnv-cray to PrgEnv-intel. Also downloaded fftw and tcl and tcl-threaded. After building charm++ with ./build charm++ gni-crayxc --with-production i tried to build NAMD with: ./config CRAY-XC-intel --charm-arch gni-crayxc && cd CRAY-XC-intel && make

It starts of for a while, but then i get the following error:

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