Undergraduate Research at UA in the Dixon Group in Chemistry David Dixon Robert Ramsay Chair Chemistry 205-348-8441 dadixon@bama.ua.edu Hydrogen Storage Grand Challenge, Solicitation No. DE-PS36-03GO93013 Robert Ramsay Chair Fund • Mostly CBHP students – strong math and computing backgrounds • Many Honors Chemistry CH-117 • Use computational chemistry to solve real problems • No actual research cost due to presence of computational resources in the Dixon group, at UA, and at Alabama Supercomputing Center including desktop computers, servers, massively parallel computers, and software. • Usually assign student to individual project that meets group research interest and the student’s interest. If the student wants an individual project, arrange for that. • Usually try to get students involved as 2nd semester freshman or 1st semester sophomores. Try to get students into REU program during the summer if funds available. • Pick projects based on students length of stay. • Assign student to graduate student or postdoctoral mentor. • Encourage peer-to-peer mentoring • Try to visit with students in the lab on a regular basis • Focus on letting students learn how to do research by allowing failure. Acceptable due to low cost of computer cycles. • Work with students for publications. Focus on real publications not student ones. • Work with students on awards. • Pick projects students can do. If a project requires students to come in and work every day for a week for 5 to 6 hours a day to get it going, it will not succeed. Example molecular dynamics of biomolecules. Too hard to get calculations initiated. • Have excellent GUIs and software. • Provide students with place to work not only on research. • Try not to overlap projects. • Give student independent project. • Either use CBHP or Departmental effort for formal research training – literature searching, equipment use, writing. • Research presentations – CBHP, REU, Department, UA Research Day Science Drivers: Science across Scales in Space & Time • Catalysis: Computational catalysis – transition metal oxides, homogeneous catalysts, metal clusters, site isolated catalysts • Nanoscience: TiO2 clusters for sensors and photocatalysts; Shape memory alloys (Nitinol) (NASA) • Energy: H2 storage in chemical systems – organic & inorganic • Energy: Advanced Fuel Cycle Initiative – Metal oxide clusters in solution for new fuels and environmental cleanup • Energy: New sources of energy (solar) • Geochemistry: Geological CO2 sequestration • The Environment: Atmosphere, Clean Water, Subsurface & Cleanup • Biochemistry: Peptide and amino acid negative ion chemistry • Computational main group chemistry – fluorine chemistry, acids and bases, other elements • Computational thermodynamics and kinetics – high accuracy, solvation effects. • Chemical End Station: RC3 & software development Computing Hardware Resources Supercomputer #Procs Architecture Desktop ~30 Intel Pentium 4 @ 3.4 GHz & Core 2 Duo @ 2.93 GHz, ATI HD 4650 Pro Graphics 4 Intel Quad Core Xeon @ 2.66 GHz, ATI FireGL V7700 Mem/Node Disk Storage 2 to 4 GB 2x 160 or 250 GB per desktop Interconnect Ethernet 8 GB System: 2x 73 GB Ethernet UAHPC 4 or 6 GB Data: 2x 500 GB Scratch: 120 GB/node Infiniband (UA) DMC 262 1,256 (ASC/Huntsville) Altix 228 (ASC/Huntsville) Colonel (UA) Hope (UA) Pople (UA) Chinook (EMSL/PNNL) 136 136 60 Intel Xeon @ 3.2 GHz (130 nodes) AMD Dual Core Opteron @ 3.0 64 GB GHz (20 nodes), Quad Core 64 GB Opteron @ 2.3 GHz (40 nodes) 24 GB Intel Quad Core Xeon (Nehalem) @ 2.26 GHz (96 nodes) Intel Itanium2 @ 1.4 or 1.5 GHz 32 to 464 Intel Dual Core Itanium2 @ 1.6 GB GHz AMD Quad Core Opteron @ 2.1 32 GB GHz (16 nodes) Intel Quad Core Xeon @ 2.5 GHz (16 nodes) 16 or 32 GB Intel Six Core Xeon (Nehalem) @ 2.66 GHz (5 nodes) 48 GB 18,480 AMD Quad Core Opteron @ 2.2 32 GB GHz (2310 nodes) Storage: 1.4 TB (NFS) Scratch: 1 TB/node + Infiniband 15 TB (global) Storage: 4 TB (NFS) Scratch: 12 TB (global) Infiniband Storage: shared with DMC Scratch: 2 TB/node Ethernet Storage: 4 TB (NFS) Scratch: 2 TB/node Ethernet Storage: 4 TB (NFS) Scratch: 2 TB/node Ethernet Storage: 6 TB (NFS) Scratch: 365 GB/node Infiniband Storage: 297 TB Computing Software Resources Program Version Capability Computational Chemistry Software Parallel Gaussian 09 (source) Molpro 2009 (source) OpenMP, Linda 16 All MPI + GA 128 All NWChem 5.1.1 CCSD(T), TD-DFT, DFT (Plane MPI + GA (source) wave), Molecular dynamics, etc. >1024 All ADF MPI 128 DMC/Altix/Colonel/Hope MPI 128 All 2009.1 VASP AGUI by AMPAC • • DFT, MP2, Gn, Solvation, Transition state, Opt / Freq, etc. CCSD(T), CASSCF, CASPT2, MRCI, etc. DFT (Slater basis), NMR, Solvation, etc. 5.2 DFT (plane wave), condensed (source) phase, etc. 9.2 Semi-empirical methods, graphical user interface, etc. Scalability Runs On All Other computational chemistry programs – For quantum chemistry: ACES3, CFour, Columbus, Dalton, GAMESS, Molcas, MPQC, PSI3, etc. – For molecular dynamics: CPMD, Espresso, NAMD, Tinker, ZORI, etc. – Khimera – interface to Gaussian to do kinetics modeling Software for program development – Intel C/C++/Fortran compilers, MKL/IPP/TBB libraries; – PGI C/C++/Fortran compilers, ACML libraries Ampac / Agui from Semichem Manage Molecular Orbitals • • 3D Reaction Surface Plot Surface Adsorption Ampac for fast semi-empirical calculations – Fast and reliable – Many methods: AM1, MNDO, MINDO3, PM3, MNDO/d, RM1, PM6, SAM1, MNDOC – Geometry optimization, frequencies, transition state, IRC, solvation, etc. Agui for molecular visualization – Support most features of Gaussian 09 including periodic systems, ONIOM, etc. – Support many file formats including Mol, Mol2, SDF, PDB, CIF – Support many platforms: Windows, Linux, Mac OS X, etc.