Bode_GAMESS-intro - Quantum Chemistry with GAMESS Brett M....

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Quantum Chemistry with GAMESS Brett M. Bode Scalable Computing Laboratory Department of Electrical and Computer Engineering Iowa State University
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2 Outline Introduction to GAMESS GAMESS history GAMESS capabilities Novel capabilities Running GAMESS
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3 GAMESS G eneral A tomic and M olecular E lectronic S tructure S ystem General purpose electronic structure code Primary focus is on ab initio quantum chemistry calculations Also can do Density functional calculations Other semi-empirical calculations (AM1, PM3) QM/MM calculations Its free and in wide use on everything from laptops to supercomputers.
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4 Obtaining GAMESS Its free, but not “Open source” in the normal sense. Group license: You get the source and can do anything your want with it, except distribute it. See http://wwwmsg.fi.ameslab.gov/GAMESS/ for more information and the registration page link. Distribution is source code, with pre-built binaries also available for Macintosh, Linux and Windows. Full manual also on web site. See section 2 for complete keyword description for the input file, section 4 for references for all of the methods.
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5 GAMESS People GAMESS is a product of Dr. Mark Gordon’s research group at Iowa State University. Dr. Mike Schmidt coordinates the development efforts and is the gatekeeper for the code.
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6 GAMESS History The code base was began in 1980 from parts of other codes. Some code still goes back to that version! Currently stands at about 750000 lines of mostly Fortran 77 compatible code. Pretty much runs on any system with a working Fortran compiler.
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7 GAMESS Parallelization Began in 1991 with the parallelization of the SCF Energy and Gradient computations (almost trivially parallel). Initial parallel work done on the TouchStone Delta. In 1996 the Distributed Data Interface (DDI) was developed to support the new parallel MP2 energy and gradient code.
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8 GAMESS Parallelization In 2004 DDI was rewritten and optimizations for SMP using SystemV shared memory were added. Focus remains distributed memory systems! Also added was subgroup support to enable the Fragment Molecular Orbital method.
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9 DDI Modeled on the Global Array Framework. The Distributed Data Interface provides a pseudo global shared memory interface for a portion of a nodes memory. Normal MPI version uses 2 processes per processor, 1 compute, 1 data server. Sockets are used for interrupts on data servers because MPI often polls in receive. SHMEM and LAPI versions also available. .. Also provides processor subgroup support.
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10 Program Capabilities Types of wavefunctions Hartree-Fock (RHF, ROHF, UHF, GVB) CASSCF CI, MRCI Coupled cluster methods (closed shells) Second order perturbation theory MP2 (closed shells) ROMP2 (spin-correct open shells) UMP2 (unrestricted open shells MCQDPT(CASSCF - MRMP2) Localized orbitals (SCF, MCSCF)
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11 Program Capabilities Energy-related properties Total energy as function of nuclear coordinates (PES): All wavefunction types Analytic energy gradient RHF, ROHF, UHF, MCSCF, CI, MP2, UMP2, DFT ROMP2 in progress Analytic hessian RHF, ROHF, TCSCF/GVB MCSCF just completed
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This note was uploaded on 12/07/2011 for the course CHEM 350 taught by Professor Duanejohnson during the Summer '06 term at University of Illinois, Urbana Champaign.

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Bode_GAMESS-intro - Quantum Chemistry with GAMESS Brett M....

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