NWChem: Headaches

Been struggling to get NWChem to compile today. I think I’ve nearly got it, but I’m calling it a day for now because otherwise I’ll still be working on it at 0500…

For the record, it compiles fine if I don’t want CUDA or OpenBLAS (the internal BLAS libraries are horribly slow, by the developers’ own admission) but it’s getting CUDA and a faster MKL in place that is causing me grief.

Basically, I’m hoping that it can provide me some speedup over a CPU computational chemistry package – I’ve had the chance to test TeraChem, which I actually think is awesome… it’s just that it doesn’t like Pascal generation GPUs, so it’s fine on my laptop with a 980m (well, if you call the GPU sitting at frighteningly high temperatures “fine”) but doesn’t want to know about the twin GTX1080’s I’ve got in a sort-of-but-not-workstation.

So, anyway, as soon as I’ve figured out what compile flags I need to get it working properly, I’ll update this post.

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