[molpro-user] which would be the best hardware investment for future Molpro versions ?

Gerald Knizia knizia at theochem.uni-stuttgart.de
Sun Apr 13 18:01:46 BST 2014

Dear Edrisse,
for the forseeable future, the most important aspects in running Molpro
will be CPU, RAM, and mass storage (in that order). That means that
neither GPGPU nor more esoteric novel hardware will be fully utilized in
the near future (as this requires an almost complete rewrite of the
entire code). At this moment the Intel chips are the most powerful CPUs
available. If you can wait, you might want to wait for the next
generation of Intel server CPUs, which features the AVX2 instruction set
extension (current Haswell mobile processors already have it, but the
current server CPUs lag one generation behind). AVX2 will lead to a
performance increase of up to factor 2 in applications dominated by
matrix multiplications (and we generally work hard on doing most
operations in this form).

Best wishes,
Gerald Knizia

On Sun, 2014-04-13 at 10:04 +0300, Edrisse Chermak wrote:
> Dear Molpro Developers,
> We are currently running Molpro over AMD CPUS, and we plan to buy new hardware equipment for the next coming year.
> Thus, we would like to know which hardware architecture would be the best to run future versions of Molpro.
> So my question is : will x86 CPUS be the best option or would it be more valuable to run future Molpro versions on new architectures like GPU and/or Intel MIC coprocessors ?
> Best Regards,
> Edrisse
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