http://www.cmms.pitt.edu Fri, 30 Nov 2007 15:10:00 -0500 en-us Copyright 2007, University of Pittsburgh ald26@pitt.edu Fri, 30 Nov 2007 15:10:00 -0500 Professor van Gunsteren will present two lectures on March 25 and 26, 2007. Details will be provdid on the <a href="http://www.cmms.pitt.edu/index.php/Events/seminars">Seminars page</a>. Mon, 01 Oct 2007 10:20:00 -0400 PBS submitted to the <a href="http://www.cmms.pitt.edu/index.php/Resources/hardware/Markov_Cluster">Markov cluster</a> now must use explicit queues. These queues are specified using the #PBS -q directive. More information can be found on the <a href="http://www.cmms.pitt.edu/index.php/Resources/hardware/Markov_Cluster">cluster page</a> and the <a href="http://www.cmms.pitt.edu/index.php/Resources/User_Guides/Torque_PBS">Torque user guide</a>. Fri, 28 Sep 2007 14:25:00 -0400 See the <a href="http://www.cmms.pitt.edu/index.php/Events/seminars#October_11_and_12.2C_2007">seminars page</a> for links to revelant Spotlights and other events. Tue, 28 Aug 2007 10:15:00 -0400 Due to the impending installation of new high-density air conditioning units in the CMMS computer room, there will be disruptions to the markov.cmms.pitt.edu cluster this week, starting tomorrow (Wednesday 29th August). Some of the nodes in the cluster will be shutdown tomorrow at some point, and on either Thursday (30th), or Friday (31st) there will be a complete shutdown of the cluster for several hours. I cannot give a specific time on these days when this is to happen, but I will send out another e-mail notification of the imminent shutdown of the entire cluster. Wed, 22 Aug 2007 13:25:00 -0400 There will be a partial shutdown of the markov cluster this Friday morning, 24th August, at 10:30 am. This shutdown will only affect nodes node033-node064. All jobs running on these nodes will be stopped. Jobs running on other nodes, and the login node, should be unaffected by this shutdown. Between now and the shutdown on Friday, if you want to submit jobs to the small_io nodes, and want them to continue running through Friday, submit them to the Benedum nodes (node001-node032) with the following line in your PBS script: #PBS -l nodes=1:ppn=1:benedum Tue, 17 Jul 2007 09:15:00 -0400 Prof. Hutchison will lead a theoretical and experimental reasearch group focusing on microscale and nanoscale functional devices through chemical synthesis, characterization (both physical and chemical), combined with theoretical modeling and simulation. Mon, 16 Jul 2007 13:30:00 -0400 A three-day workshop organized by the University of Pittsburgh designed to introduce students to the fundamentals of parallel programming, familiarize them with the main parallel programming techniques and common software packages and libraries, and provide them with a practical, hands-on experience in how to write and execute parallel programs. <a href="http://www.cmms.pitt.edu/ParallelComputingWorkshopAnnouncement.pdf">ParallelComputingWorkshopAnnouncement.pdf</a> Fri, 29 Jun 2007 15:50:00 -0400 Dr. David Wales of Cambridge is our first Henry S. Frank lecturer and will give two talks on Energy Landscapes at 4:00 PM Tuesday August 28 (in CSC 12A) and Thursday August 30 (in CSC 12B). Mon, 09 Apr 2007 15:06:00 -0400 Prof. Julia M. Yoemans of University of Oxford will be visiting for the week of May 7, 2007 and will give two lectures: May 10; 4 PM CSC 12B and May 15; 307 Eberly Hall. Thu, 01 Mar 2007 13:40:00 -0500 24 New nodes are now operational in the Opteron cluster. The verlet and verlet_jordan nodes have 5 GBytes of RAM and 51 GBytes of scratch. More information can be found in the Hardware page. Tue, 30 Jan 2007 14:27:52 -0500 The CMMS computers will be down 8 PM January 30, to 8 AM January 31, 2007. Tue, 30 Jan 2007 14:15:02 -0500 Prof. Maciej Gutowski (Heriot-Watt University, Edinburgh) will be visiting March 22,23 and will giving a seminar on March 23. Dr. Niall English (Trinity College, Dublin) will be visiting and giving a seminar on March 30. Further details on each lecture will be provided later. Tue, 30 Jan 2007 14:14:18 -0500 A CMMS open house will be held March 27, 2007 Sun, 14 Jan 2007 09:01:09 -0500 We are pleased to announce the Frank O. Ellison and Henry S. Frank named Lectures as part of the CMMS Lecture Series.   Frank Ellison was on the faculty in the Chemistry Department at Pitt from 1965 to 1988. During his career, Frank made several important contributions in theoretical chemistry.  These include doing the first ab initio electronic structure calculation on a polyatomic molecule (water) in 1953, developing the widely used diatomics-in-molecules method, and providing a comprehensive analysis of the angular distributions of electrons produced by photoionization of molecules. Henry Frank (1902-1990) was a faculty member in the Chemistry Department at Pitt from 1951 to 1972, and he was Chair of the Department from 1951 to 1963.  Prof. Frank did pioneering research on the structure of liquid water and on aqueous solutions.  His 1945 paper on hydrogen bonding has been cited over 2300 times.   We are delighted to institute these two new lecture series to honor Professors Frank and Ellison and look forward to the lectures of the distinguished scientists who will be our Frank Ellison and Henry Frank Lecturers. Mon, 8 Jan 2007 10:40:47 -0500 <a href="http://www.cmms.pitt.edu/alumni">Symposium on Molecular and Materials Modeling at Pitt: Past, Present and Future</a> May 25 and 26, 2007 A two day symposium featuring former and current students from the theory groups in CMMS. The symposium will involve talks from several former students, a poster session by current students and postdocs, as well as several keynote talks (to be arranged). Tue, 2 Jan 2007 10:30:31 -0500 Professor Julia Yeomans of Oxford and Dr. David Wales of Cambridge, are scheduled to be short term visitors at CMMS. Professor Yeomans will be at Pitt the second week of May and Dr. Wales will be here the last week of August. Mon, 25 Dec 2006 21:47:43 -0500 New cluster for high bandwidth parallel applications to be installed January 2007. The new cluster, from IBM, has 24 nodes, each with two dual-core Opteron (2.6 GHz, 2218)CPUs. The nodes of this cluster are connected via a 24 port <a href="http://www.infinibandta.org/home">Infiniband</a> switch from <a href="http://www.voltaire.com/">Voltaire</a>. Mon, 25 Dec 2006 21:41:42 -0500 Two seminars by <a href="http://www.engin.umich.edu/dept/che/research/glotzer/research.html">Prof. Sharon Glotzer</a>, University of Michigan will be held in room 1175 of Benedum Hall. Nano Institute talk: Thursday January 25, 2007 11:00 AM   The complexity of tomorrow's nano building blocks: The many dimensions of anisotropy Chemical Engineering Department talk: Friday January 26, 2007 9:30 AM Using organics to assemble particles: Self-assembly of nanoparticle "surfactants" and other interesting shape amphiphiles Wed, 22 Nov 2006 16:34:28 -0500 A new program for visiting researchers with appointments made from one semester to one full year. Access to CMMS computational facilities and office space will be provided. Mon, 9 Oct 2006 22:21:08 -0400 Prof. Michael Grabe has been added as a Member of CMMS. Prof. Grabe’s research interests in Computational Biology include calculation of equilibrium and non-equilibrium properties of systems such as gating of membrane proteins. Sat, 7 Oct 2006 13:22:05 -0400 Prof. John Tully from Yale University will speak at the Chemistry department on November 2, 2007. Fri, 29 Sep 2006 10:44:41 -0400 The CMMS website receives a much need visual overhaul. New features include an RSS feed of news items and updated information on the various clusters. Wed, 27 Sep 2006 17:51:17 -0400 <a href="http://www.chem.pitt.edu/people/faculty.asp?FacID=80">Assistant Prof. Lillian Chong</a> Specializing in Theoretical and Computational Chemistry; Molecular Dynamics Simulations; Protein Structure and Function <a href="http://www.chem.pitt.edu/people/faculty.asp?FacID=82">Assistant Prof. David Earl</a> Specializing in Theoretical and Computational Chemistry, Statistical Mechanics, Biological Evolution, Immune System Modeling, Computational Material Design, Monte Carlo and Molecular Dynamics Simulations. Wed, 27 Sep 2006 10:38:52 -0400 Gaussian 03 on the IBM p655 cluster has been updated to <a href="http://gaussian.com/g_tech/g03_rel.htm">revision D.01</a>. Wed, 12 Apr 2006 14:07:43 -0400 Opteron Cluster compute nodes updated to SuSE 10. Fri, 10 Mar 2006 14:09:17 -0500 Pittsburgh Supercomputing Center special seminar on Wednesday, April 19. Wed, 11 Jan 2006 14:11:31 -0500 Gaussian03 revision D.01 available for Opteron Cluster Five Dual-Core nodes installed in the Opteron Cluster. See the Dual-Core page for more information Two seminars of interest in the near future. Fri, 2 Sep 2005 16:24:37 -0400 Richard Christie to teach a one credit mini-course on Scientific Computing in the Spring Term. Wed, 16 Mar 2005 16:25:58 -0500 PBS queue software installed on opteron cluster. Thu, 10 Feb 2005 16:27:38 -0500 PQS version 3.2 installed on the PQS machine. Thu, 13 May 2004 16:28:48 -0400 IBM SUR grant to Professor Jordan and colleagues for collaborative research in life sciences adds three 8 CPU IBM power4+ p655 computers. Fri, 11 Jun 2004 16:30:22 -0400 Guassian03 upgraded to C.01 on Opteron cluster and IBM POWER3 and POWER4+ computers. Wed, 4 Aug 2004 16:32:11 -0400 NSF funds grant to Professors Balazs, Coalson, Johnson, Jordan and McCarthy of CMMS. This grant will provide a major upgrade of the hardware in CMMS adding three 8-CPU IBM POWER4+ p655 computers and 80 dual Opteron CPU computers. Fri, 15 Oct 2004 16:33:26 -0400 Athlon cluster in Benedym upgraded to SuSE 9.1 Wed, 15 Dec 2004 16:34:27 -0500 Professor Jordan's research featured in Science Magazine's Breakthroughs of the Year - 2004. Please click HERE to view Dr. Jordan's article. 160 Opteron CPU cluster from IBM installed.
This new cluster possesses 144 gigabytes of RAM and was purchased from a grant from NSF's MRI program. Three 8-CPU (POWER4+) IBM p655 computers each with 16 gigabytes of RAM and funded by the NSF MRI grant were also installed. Tue, 7 May 2002 16:37:33 -0400 <a href="http://www.epm.ornl.gov/pvm">Parallel Virtual Machine (PVM)</a> version 3.4.3-3mdk installed on Parallel Penmtium Cluster. <a href="http://www.pqs-chem.com/">Parallel Quantum Solutions (PQS)</a> version 2.4 installed on Parallel Penmtium Cluster. Tue, 30 Apr 2002 16:41:52 -0400 cmms26 and parallel cluster upgraded to RedHat 7.2 <a href="http://www.pgroup.com/">Portland Group</a> PGHPF FORTRAN (f77, f90, hpf) compilers upgraded to version 3.3-2 . <a href="http://www-unix.mcs.anl.gov/mpi/mpich">MPICH (MPI)</a> upgraded to version 1.2.3. Thu, 28 Feb 2002 16:43:45 -0500 Bose0 OS upgraded to RedHat 7.2 Portland Group HPF compiler upgraded to version 3.3-2 PBS job scheduling system not configured yet. Expected Wed, 20 Dec 2000 16:46:07 -0500 Emacs version 20.6 installed on cmms22 and cmms23. Molpro2000.1 installed on cmms22 and cmms23. There will be a power outage in Benedum Hall on Dec. 28 from 7:30AM to 7:30PM. Both the cmms and bose clusters will be brought down late on the 27th and brought back up early on the 29th. Sun, 22 Oct 2000 16:48:24 -0400 DMOL (release 4.2.1) installed on cmms23. Portland Group Fortran compilers (release 3.2-2) installed on bose0 and cmms26. Portland Group C compilers (release 3.2-2) installed on cmms26. Mon, 25 Sep 2000 16:52:52 -0400 Manual (man) pages installed on cmms22. New Portland Group Fortran compilers (release 3.1-3) installed on bose0 and cmms26. Mon, 28 Aug 2000 17:33:26 -0400 Two 9 GB disks were installed in cmms18 to form a ~17GB scratch space. Two 9 GB disks were installed in cmms19 to form a ~17GB scratch space. A re-alignment of the Benedum LoadLeveler queues has been instituted. Mon, 31 Jul 2000 17:35:07 -0400 A new, 18GB, system disk was installed in cmms22. Two 8GB disks were installed in cmms17 to form a ~17GB scratch space. A temporary re-alignment of the Benedum LoadLeveler queues has been instituted. A new, 18GB, system disk is to be installed in cmms23. This means that the Chevron cluster will be halted and all running jobs lost. Mon, 5 Jun 2000 17:36:43 -0400 Bose cluster has been reconfigured with bose0 the server and all machines have been updated to RedHat 6.2. Only secure shell access to the bose cluster is allowed. Portland Group compilers moved from bose1 to bose0. Thu, 27 Apr 2000 17:38:18 -0400 C and C++ Compilers Version 3.6.6 installed on cmms22. Enscript installed on CMMS servers. CASTEP installed on Chevron Cluster. CMMS26 upgraded to Linux 6.2 and mpich 1.2.0(MPI) installed. DMOL is now available (potential users should contact K. Jordan) (4-10-00). VisualAge C++ Professional Version 4.0.2 installed on cmms23. C and C++ Compilers Version 3.6.6 installed on cmms23. Fri, 31 Mar 2000 17:40:11 -0500 Mpage installed. Laboratory for Molecular and Materials Simulations achieves center status. CMMS and Molecular Simulations Inc. announce a partnership which will provide MSI software for instructional and research applications. Mon, 28 Feb 2000 17:41:49 -0500 See the January 10, 2000 issuue of C&amp;EN for a notable mention of the CMMS cluster. Wed, 12 Jan 2000 17:42:45 -0500 The LINPACK and ARPACK linear algebra libraries have been installed on the CMMS servers. Fri, 31 Dec 1999 17:43:59 -0500 Grace installed on LMMS servers. Mathematical Acceleration SubSystem (MASS) libraries installed on LMMS servers. Data backup system put in place on the LMMS servers. New Portland Group Fortran compilers for Linux installed on bose cluster. New Portland Group Fortran compilers for Linux installed on cmms26. Sat, 27 Nov 1999 17:45:47 -0500 Chemistry/Physics professor Rob Coalson is teaching a graduate level computational physics course (Physics 2274) next semester. LMMS offering of high performance computing/MPI class GAMESS installed on Benedum cluster dbx installed on Chevron cluster Wed, 27 Oct 1999 17:48:37 -0400 GAMESS installed on Chevron cluster Dedication of the Laboratory for Molecular and Materials Simulations 11:45am 1222 Benedum Hall Post-Gazette article on nanotubes man pages for the IBM cluster are now available on cmms23. Mon, 13 Sep 1999 17:49:48 -0400 University/IBM press release about the LMMS. Dr. Rob Bell joins LMMS as system administrator.