From owner-chemistry@ccl.net Sun Dec 9 19:12:01 2012 From: "John McKelvey jmmckel]-[gmail.com" To: CCL Subject: CCL: Parallel ORCA: W-7 vs Linux vs W-7/VM-LINUX Message-Id: <-47987-121209190929-7156-WCu6x8M5IuXGs45+uZ/D9A|-|server.ccl.net> X-Original-From: John McKelvey Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 9 Dec 2012 19:09:23 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel^gmail.com] Folks, Here are some benchmark results done by an undergrad inorganic student Jerod Kieser, kiesjm01-x-students.ipfw.edu, comparing running ORCA under W-7, SE-Linus, and VM-Fedora under VMBOX. [Jerod was given a copy of the ORCA manual, and a few suggestions, and we stayed out of his way!] ORCA run times in seconds for a single point Direct-SCF calculation on a 64 atom TM complex (B3LYP/SVP) for 1, 2, 3, and 4 cores, respectively: [Home-built I5-2500k / ASUS Sabertooth -x- 4.5GHz 8GB RAM, 120GB Intel 520 SSD, and 7200RPM 2TB HDD] Data storage setups: 1 - Windows and ORCA on SSD 2 - Windows on SSD, ORCA on HDD 3 - Linux and ORCA on HDD 4 - Linux VM image with ORCA on HDD 5 - Linux VM image with ORCA on SSD No. Cores: 1 2 3 4 Setup 1: 912, 465, 321, 259 Setup 2: 916, 467, 326, 270 Setup 3: 1054, 525, 361, 292 Setup 4: 1152, 594, 410, 330 Setup 5: 1125, 574, 404, 326 Thoughts: 1) Windows-7 Direct-SCF (Setups 1&2) SSD or HDD are ~ same. 2) Running Fedora-VM with VMBOX is not significantly different from straight SE-LINUX Looks like a 15-20% hit cases for running either Linux or Linux-VM relative to native Windows, and only about a 10% hit for running Linux-VM relative to SE-Linux Given speeds of newer CPUs seems like one would not have a problem with a W-7 based machine..? John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel-x-gmail.com