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

Benj FitzPatrick benjfitz at gmail.com
Fri Aug 15 01:55:35 BST 2014

Hello Molpro devs,
With the current revelation that TSX is buggy and will be turned off in all
current and near-future Intel CPUs, I was curious if it was used at all
within Molpro.


On Sun, Apr 13, 2014 at 12:01 PM, Gerald Knizia <
knizia at theochem.uni-stuttgart.de> wrote:

> 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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