The MEMORY consumption of HYBRID-DFT calculation of periodic system

[Rizwan Nabi]

Hi everyone: 

I am trying Hybrid-DFT for a condensed with xy periodic conditions, on a cluster of 1 node with the memory of  64GB/core and 16 processors/node.   

I tried with an example given in the QS section of cp2k-3.0 for water molecule but I am getting following error.

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     144

Regards

[Samuel Andermatt]

I tried to reproduce it but so far I have not been successful, just for your information "HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     144" is actually not an error message, just an information.
The next line you should be expecting is: HFX_MEM_INFO| Number of cart. primitive ERI's calculated:              1194911.

[Rizwan Nabi]

Hi Samuel Andermatt 

What is the possible solution to the above problem.

Regards

Rizwan

[Conrad]

Dear Rizwan, 

Are you sure you have 64 GB of RAM per core, and not per node? 64GB per node would be much more typical?

Additionally 16 cores per node sounds more likely than 16 processors per node. 

Assuming it should be 64 GB per node, one comment on your input - you've set MAX_MEMORY to 5000, but this is the memory available

per core, not per node. It's likely you have only 4096 MB available per core, and you do not want all of 

this memory assigned to the HF routines as the rest of the code will need some memory.

Check your computer's specs and check if this is a reasonable value for this first.

Best regards,
Conrad

[Rizwan Nabi]

Dear Conrad,

Thank you for your response to my query.

We have installed cp2k in our departmental server and the configuration of which is given below:

It is having 44+1 Nodes 

Each node has 16 processors/cores.

Each core has 4GB RAM.

Therefore each node has 64GB RAM.

O.S is centos-6.5

I am submitting jobs with 16 cores. What shall be the value of MAX_MEMORY in the input file to run smoothly.

Regards 

Rizwan

[Conrad]

Dear Rizwan,

Try perhaps 3500 in the first instance. 

As Samuel Andermatt has mentioned, if you can get the code to run past where you are experiencing difficulties, you will get a print-out about the memory use in the HF module, and this will help you choose this value better.

Best regards,
Conrad

[Rizwan Nabi]

Dear Conrad

Thank you once again.

I will give it a try and will report to you if needed.

Regards

Rizwan