sanshar / Block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
GNU General Public License v3.0
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Data for Manual #2

Closed sanshar closed 12 years ago

sanshar commented 12 years ago

We need to run Cr2 calculations for the manual

  1. cpu time vs M
  2. Energy vs M
  3. walltime vs nprocs
robolivares commented 12 years ago

Sandeep, If you'd like, I can take care of them. Cheers,

Roberto

On Thu, Jun 14, 2012 at 10:42 PM, sanshar < reply@reply.github.com

wrote:

We need to run Cr2 calculations for the manual

  1. cpu time vs M
  2. Energy vs M
  3. walltime vs nprocs

Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2

sanshar commented 12 years ago

Great thanks. Yes I am a little tied up right now with making the poster and doing some calculations etc. But of course i will be happy to help you out if you get stuck for some reason.

Sandeep.

On Thu, Jun 14, 2012 at 11:27 PM, Roberto Olivares-Amaya reply@reply.github.com wrote:

Sandeep, If you'd like, I can take care of them. Cheers,

Roberto

On Thu, Jun 14, 2012 at 10:42 PM, sanshar < reply@reply.github.com

wrote:

We need to run Cr2 calculations for the manual

  1. cpu time vs M
  2. Energy vs M
  3. walltime vs nprocs

Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2


Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2#issuecomment-6348780

robolivares commented 12 years ago

Sandeep, I'm happy to help. I'll let you know if I get held up. By the way, the orbital space are the ones given in the manual (taken by the Kurashige paper), right? Roberto

On Thu, Jun 14, 2012 at 11:33 PM, sanshar < reply@reply.github.com

wrote:

Great thanks. Yes I am a little tied up right now with making the poster and doing some calculations etc. But of course i will be happy to help you out if you get stuck for some reason.

Sandeep.

On Thu, Jun 14, 2012 at 11:27 PM, Roberto Olivares-Amaya reply@reply.github.com wrote:

Sandeep, If you'd like, I can take care of them. Cheers,

Roberto

On Thu, Jun 14, 2012 at 10:42 PM, sanshar < reply@reply.github.com

wrote:

We need to run Cr2 calculations for the manual

  1. cpu time vs M
  2. Energy vs M
  3. walltime vs nprocs

Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2


Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2#issuecomment-6348780


Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2#issuecomment-6348823

sanshar commented 12 years ago

Yes that exactly. Try to run it on della and not on banana. The banana nodes have some problem with parallelization.

Sandeep.

On Thu, Jun 14, 2012 at 11:35 PM, Roberto Olivares-Amaya reply@reply.github.com wrote:

Sandeep, I'm happy to help. I'll let you know if I get held up. By the way, the orbital space are the ones given in the manual (taken by the Kurashige paper), right? Roberto

On Thu, Jun 14, 2012 at 11:33 PM, sanshar < reply@reply.github.com

wrote:

Great thanks. Yes I am a little tied up right now with making the poster and doing some calculations etc. But of course i will be happy to help you out if you get stuck for some reason.

Sandeep.

On Thu, Jun 14, 2012 at 11:27 PM, Roberto Olivares-Amaya reply@reply.github.com wrote:

Sandeep, If you'd like, I can take care of them. Cheers,

Roberto

On Thu, Jun 14, 2012 at 10:42 PM, sanshar < reply@reply.github.com

wrote:

We need to run Cr2 calculations for the manual

  1. cpu time vs M
  2. Energy vs M
  3. walltime vs nprocs

Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2


Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2#issuecomment-6348780


Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2#issuecomment-6348823


Reply to this email directly or view it on GitHub: https://github.com/sanshar/Block/issues/2#issuecomment-6348837