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NWChem:Current events

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EMSL Named an Intel Parallel Computing Center

Intel has named EMSL, located at Pacific Northwest National Laboratory, as an Intel Parallel Computing Center. As an Intel PCC, EMSL’s scientific computing team will work with Intel to modernize the codes of NWChem to take advantage of technological advancements in computers. NWChem is one of the Department of Energy’s premier open-source computational chemistry software suites and has been developed at EMSL. The modernized codes will be applicable to several science drivers including studies of aerosol particles, soil chemistry, biosystems, hormone-cofactor functionality in proteins, ionic liquids in cells, spectroscopies, new materials and large-scale reaction mechanisms. http://www.emsl.pnl.gov/emslweb/news/emsl-named-intel%C2%AE-parallel-computing-center.

NWChem SC2014 paper

Pic1 sc2014.png

This paper presents the implementation and performance of the highly accurate CCSD(T) quantum chemistry method on the Intel Xeon Phi coprocessor within the context of the NWChem computational chemistry package. The widespread use of highly correlated methods in electronic structure calculations is contingent upon the interplay between advances in theory and the possibility of utilizing the ever-growing computer power of emerging heterogeneous architectures. We discuss the design decisions of our implementation as well as the optimizations applied to the compute kernels and data transfers between host and coprocessor. We show the feasibility of adopting the Intel Many Integrated Core Architecture and the Intel Xeon Phi coprocessor for developing efficient computational chemistry modeling tools. Remarkable scalability is demonstrated by benchmarks. Our solution scales up to a total of 62560 cores with the concurrent utilization of Intel Xeon processors and Intel Xeon Phi coprocessors. New CCSD(T) implementation is available in the 6.5 release of NWchem http://sc14.supercomputing.org/schedule/event_detail?evid=pap217

NWChem 6.5 has been released

NWChem team is pleased to announce the 6.5 release. We would like to express our sincere thanks to all the authors and contributors who made this release possible. This release includes several new powerful capabilities.

  • Analytical TDDFT gradients. Developers: Niri Govind, Huub van Dam, Daniel Silverstein (Jensen Group, Penn State University). D.W. Silverstein, N. Govind, H.J.J. van Dam, L. Jensen, “Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory,” J. Chem. Theory Comput. 9, 5490 (2013). http://pubs.acs.org/doi/abs/10.1021/ct4007772
  • Analytical COSMO gradients. Developers: Huub van Dam.
  • Enhanced handling of COSMO parameters. Developers: Marat Valiev.
  • SMD (Solvation Model Based on Density) Model. Developers: Alek Marenich (Truhlar/Cramer Group, University of Minnesota), Niri Govind
  • VEM (Vertical Excitation or Emission) Model. Developers: Alek Marenich (Truhlar/Cramer Group, University of Minnesota), Niri Govind
  • Analytical 2nd derivatives for Becke97 style XC functionals. Developers: Tobias Risthaus (University of Bonn).
  • Open and closed-shell polarizabilities. Developers: Fredy Aquino (Schatz Group, Northwestern University), Jochen Autschbach (SUNY, Buffalo). F.W. Aquino, G.C. Schatz, "Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems", J. Phys. Chem. A, 2014, 118 (2), pp 517–525. http://pubs.acs.org/doi/abs/10.1021/jp411039m
  • Exchange-hole dipole moment method (XDM). Developers: Alberto Otero de la Roza (National Institute for Nanotechnology, NRC), Edoardo Apra.
  • Calculation of transition densities for excited-states. Developers: Niri Govind.
  • Complete list of exchange-correlation functionals within planewave DFT. Developers: Huub van Dam, Eric Bylaska.
  • SCS method for MP2/CCSD. Developers: Massimo Malagoli (Penguin Computing).
  • Improved stability of in-core (a.k.a no I/O) MP2. Developers: Edoardo Apra.
  • Accurate calculation of Electron Affinities (EA) and Ionization Potentials (IP) with equation-of-motion coupled-cluster theory (IP/EA-EOMCCSD). Developers: Kiran Bhaskaran Nair (Mark Jarrell, Juana Moreno, William Shelton Groups, LSU), Karol Kowalski. Kiran Bhaskaran-Nair, K. Kowalski, J. Moreno, M. Jarrell, W.A. Shelton, “Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70,” J. Chem. Phys. 141, 074304 (2014). http://dx.doi.org/10.1063/1.4891934
  • Enabling non-iterative CCSD(T) and CR-EOMCCSD(T) calculations with large tiles (new parallel algorithm based on the sliced representation of multi-dimensional tensors). Developers: Karol Kowalski.
  • new TCE 4-index transformation for RHF/ROHF references. Developers: Karol Kowalski.
  • Intel MIC port for the TCE CCSD(T) module. Developers: Edoardo Apra, Michael Klemm (Intel), Karol Kowalski.
  • Reducing memory requirements in beta-hyperpolarizability linear response CCSD method. Developers: Karol Kowalski
  • Performance optimizaton of spin-adapted CCSD implementation for closed-shell systems. Developers: Victor Anisimov (National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign), Edoardo Apra.
  • Temperature accelerated molecular dynamics (TAMD). Developers: Ying Chen (Weare Group, UCSD), Eric Bylaska.
  • Added equation input to TAMD and Metadynamics. This allows the user the freedom to define unique collective variables in free energy simulations. Developers: Eric Bylaska.
  • Frozen Phonon in BAND. Developers: Eric Bylaska
  • 2d surface geometry optimizations. Developers: Eric Bylaska
  • Interface to FEFF6L. Developers: Eric Bylaska
  • FMM implementation of ion-electron interactions in AIMD/MM. Developers: Eric Bylaska
  • Constant temperature and pressure Metropolis Monte-Carlo (beta) added to PSPW.
  • Ability to assign different basis sets based on on atom name in QM/MM calculations. Developers: Marat Valiev.
  • Complete handling of space groups. Developers: Eric Bylaska.
  • Mingw32 port for Windows 32-bit environments. Developer: Edoardo Apra.

NWChem 6.5 soon to be released

We have now entered the NWChem code freeze for release 6.5. Please refrain from checking in new development code and limit checkins to bug fixes. As of yet we have not branched the release. The plan is to stabilize the current development and branch the release later (end of August/beginning of September). This avoids duplication of work and checking fixes in in two places (the development branch and the release branch) as well as weird inconsistencies that may arise from forgotten checkins.

NWChem 6.3 release now available

On May 17, 2013 NWChem version 6.3 was released. An overview of the changes, added functionality, and bug fixes in this latest version can be found here.

NWChem highlighted in DOE Pulse

NWChem's efforts to solve chemistry challenges with high performance computing were highlighted in DOE Pulse.

NWChem 6.1.1 bug fix release now available

On June 26, 2012 NWChem version 6.1.1 was released. This version is solely a bug fix release with the same functionality as NWChem 6.1. A list of bug fixes in this latest version can be found here.

NWChem Schedules Tutorials and Hands-On Training

Centers or sites interested in hosting a workshop or tutorial with or without hands-on training, please contact Karol Kowalski.

The NWChem developers will be holding:

  • Tutorials are being planned in the US, India, and Italy. Updates will be provided soon.
  • A three-day tutorial and hands-on training at A*STAR in Singapore on October 23-25, 2012
  • A three-day tutorial and hands-on training at the National Supercomputer Center in Beijing on October 17-19, 2012

Past tutorial/training sessions:

  • A two-day tutorial and hands-on training at the LONI Institute on the Louisiana State University (Baton Rouge, LA) campus June 8-9, 2012
  • A three-day tutorial and hands-on training at A*STAR in Singapore on March 27-29, 2012 (Cancelled due to family circumstances)
  • A two-day tutorial and hands-on training at EPCC in Edinburgh, UK on June 13-14, 2011
  • A two-day tutorial and hands-on training at LRZ in Garching, Germany on June 9-10, 2011
  • A three-day tutorial and hands-on training at the National Supercomputer Center in Beijing on December 11-13, 2010
  • A two-day tutorial and hands-on training at NCSA in Urbana on December 1-2, 2010
  • A 2-hour tutorial at the Pacific Northwest AVS meeting held at PNNL on September 15, 2010

NWChem 6.1 has been released

On January 27, 2012 NWChem version 6.1 was released. An overview of the changes, added functionality, and bug fixes in this latest version can be found here.

PCCP Perspective Published

Pccp0120026 ifc 148.jpg

Developers of NWChem at EMSL were the lead authors on a perspective article in the highly ranked PCCP journal on utilizing high performance computing for chemistry and parallel computational chemistry. The article and cover were published in Phys. Chem. Chem. Phys. 12, 6896 (2010).

NWChem released as open-source

On September 30, 2010 NWChem version 6.0 was released. This version marks a transition of NWChem to an open-source software package. The software is being released under the [Educational Community License 2.0] (ECL 2.0). Users can download the source code and a select set of binaries from this site.

New functionality, improvements, and bug fixes include:

  • Greatly improved memory management for TCE four-index transformation, CCSD(T), CR-EOMCCSD(T), and solver for EOMCCSD
  • Performance and scalability improvments for TCE CCSD(T), CR-EOMCCSD(T), and EOMCCSD
  • TCE based static CCSD hyperpolarizabilities
  • New exchange-correlation functionals available in the Gaussian DFT module
    • Range-separated functionals: CAM-B3LYP, LC-BLYP, LC-PBE, LC-PBE0, BNL. These functionals can also be used to perform TDDFT excited-state calculations
    • SSB-D functional
    • Double hybrid functionals (Semi-empirical hybrid DFT combined with perturbative MP2)
  • DFT response calculations are now available for order 1 (linear response), single frequency, electric field and mixed electric-magnetic field perturbations.
  • Spin-orbit now works with direct and distributed data approaches
  • Greatly improved documentation for QM/MM simulations
  • Bug fix for DISP: Empirical long-range vdW contribution
  • Bug fix for Hartree-Fock Exchange contributions in NMR
  • Plane-wave BAND module now has parallelization over k-points, AIMD, and Spin-Orbit pseudopotentials
  • Plane-wave modules have improved minimizers for metallic systems and metadynamics capabilities