From owner-chemistry /at\ccl.net Fri Feb 8 14:54:00 2019 From: "Close, David M. CLOSED=mail.etsu.edu" To: CCL Subject: CCL:G: [EXTERNAL] CCL:G: cpu and memory benchmark performance calculation Message-Id: <-53612-190208145208-15322-RAeQ5K5KPDT45dg1CQyHuA..server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_DM6PR07MB4394139D0B8CCC0E8E9AE4A082690DM6PR07MB4394namp_" Date: Fri, 8 Feb 2019 19:51:59 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED#,#mail.etsu.edu] --_000_DM6PR07MB4394139D0B8CCC0E8E9AE4A082690DM6PR07MB4394namp_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Michael: There are several answers to your question. You do not say what types of= calculations you are interested in, and what computers you have access to.= So I would suggest some simple tests. Let's say that you have 8 nodes wi= th 5 Gb per node. So you request 8 nodes and 40 Gb of memory. So then dou= ble this by requesting 16 nodes and 80 Gb of memory. You can see in the li= terature that Gaussian doesn't scale very well, but you have to test this w= ith calculations you are interested in. So try this, and then write CCL ag= ain with specific details about what basis sets you use, and what hardware = you have available. Regards, Dave Close. > From: owner-chemistry+closed=3D=3Detsu.edu[a]ccl.net [mailto:owner-chemistry+= closed=3D=3Detsu.edu[a]ccl.net] On Behalf Of Michael Morgan michaelmorgan937(= 0)gmail.com Sent: Friday, February 08, 2019 12:25 PM To: Close, David M. Subject: [EXTERNAL] CCL:G: cpu and memory benchmark performance calculation Dear all, If I want to test cpu or memory performance on a quantum calculation progra= m (such as gaussian), usually what types of calculation are most suitable f= or respectively? For example, for parallel cpu performance, what types of calculation are ma= inly related to number of cpu cores but barely dependent on memory? On the = other side, what types of calculation depend mainly on memory amount but no= t cpu? Thank you very much. Michael The [EXTERNAL] tag in the subject line identifies emails that do NOT origin= ate from an ETSU person or service. Please exercise caution when handling e= mails from external sources. Any email that is unsolicited and requires you= to take immediate action, appears to be forged or is PHISHING for informat= ion can be verified by emailing the ITS Help Desk. --_000_DM6PR07MB4394139D0B8CCC0E8E9AE4A082690DM6PR07MB4394namp_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Michael:

  There are sever= al answers to your question.  You do not say what types of calculation= s you are interested in, and what computers you have access to.  So I = would suggest some simple tests.  Let’s say that you have 8 nodes with 5 Gb per node.  So you request 8 nodes and 40 Gb of= memory.  So then double this by requesting 16 nodes and 80 Gb of memo= ry.  You can see in the literature that Gaussian doesn’t scale v= ery well, but you have to test this with calculations you are interested in.  So try this, and then write CCL again with sp= ecific details about what basis sets you use, and what hardware you have av= ailable.

  Regards, Dave C= lose.

 

From: owner-chemistry+closed=3D=3Detsu.ed= u[a]ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu[a]ccl.net] On Behalf Of Michael Morgan michaelmorgan937(0)gmail.com
Sent: Friday, February 08, 2019 12:25 PM
To: Close, David M. <CLOSED[a]mail.etsu.edu>
Subject: [EXTERNAL] CCL:G: cpu and memory benchmark performance calc= ulation

 

Dear all,

 

If I want to test cpu or memory performance on a qua= ntum calculation program (such as gaussian), usually what types of calculat= ion are most suitable for respectively?

 

For example, for parallel cpu performance, what type= s of calculation are mainly related to number of cpu cores but barely depen= dent on memory? On the other side, what types of calculation depend mainly = on memory amount but not cpu?

 

Thank you very much.

 

Michael

The [EXTERNAL] tag in the subject line ide= ntifies emails that do NOT originate from an ETSU person or service. Please= exercise caution when handling emails from external sources. Any email tha= t is unsolicited and requires you to take immediate action, appears to be forged or is PHISHING for informat= ion can be verified by emailing the ITS Help Desk.

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