NWChem compilation in mixed cluster
Clicked A Few Times
10:34:51 PM PST - Wed, Jan 21st 2015
Description of Cluster named shadow: Shadow is a Cray CS300-LC cluster with 2640 core Intel Ivy Bridge processor cores and 15,600 Intel Xeon Phi cores. Each node has 64 GB of memory (for a total of 8 TB) and an FDR InfiniBand interconnect (56 Gb/s).

I would like to compile Nwchem 6.5 in the above cluster, i am planning to use with intel-mpi and intel compiler. Would anybody suggest me series of commands , which i should use during compilation.

Gets Around
8:44:13 AM PST - Sat, Jan 24th 2015
https://software.intel.com/en-us/articles/nwchem-for-the-intel-xeon-phi-coprocessor has the Intel documentation for building NWChem on an Intel Xeon Phi cluster. Those docs assume Mellanox InfiniBand, which I assume is what you have because you say it's FDR.

The NWChem documentation already covers the ubiquitous case of Intel Xeon CPUs and Mellanox InfiniBand with 64-bit Linux.


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