From owner-chemistry@ccl.net Thu Jul 30 06:44:01 2015 From: "Giuseppe Mallia g.mallia]-[imperial.ac.uk" To: CCL Subject: CCL:G: MSSC2015 - EARLY BIRDS DEADLINE Message-Id: <-51553-150730053018-11064-BxcFXkHlxfRv3ltCuBHs6g[a]server.ccl.net> X-Original-From: "Giuseppe Mallia" Date: Thu, 30 Jul 2015 05:30:16 -0400 Sent to CCL by: "Giuseppe Mallia" [g.mallia ~~ imperial.ac.uk] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ==> MSSC2015 - Ab initio Modelling in Solid State Chemistry Discovering quantum-mechanical simulations with CRYSTAL (New Users) http://www.imperial.ac.uk/mssc2015 London (UK), September 14-18, 2015 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ MSSC2015 Ab initio Modelling in Solid State Chemistry http://www.imperial.ac.uk/mssc2015 London Edition (New Users): London (UK), 14 - 18 September 2015 Directors: L. Bernasconi - N.M. Harrison - G. Mallia The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), in collaboration with the Theoretical Chemistry Group of the University of Torino, are organizing the 2015 MSSC Summer School on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code". The week long school is designed for new users of CRYSTAL, PhD students, Post-Docs and researchers with interests in solid state chemistry, physics, materials science, surface science, catalysis, magnetism and nano-science. It will provide an introduction to the capabilities of quantum mechanical simulations and to the practical use of CRYSTAL. Registration is open. Extended deadline for early bird fees: Friday 31st July ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ CRYSTAL14 The latest version of CRYSTAL is available at the Crystal Solutions web site. CRYSTAL is a general-purpose program for the study of crystalline solids. It computes the electronic structure of periodic systems (3D, 2D, 1D) within Hartree Fock, density functional or various hybrid HF/DFT approximations. The Bloch functions of the periodic systems are expanded as linear combinations of atom centred Gaussian functions. Powerful screening techniques are used to exploit real space locality. Space group symmetry is also fully exploited. CRYSTAL14 is a major release and the most relevant new features are: - Static first- and second-hyperpolarizability and the corresponding electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme - Improved phonon dispersion calculation (phonon band structure and DOSs, ADPs and Debye-Waller factors, ...) - Raman and IR intensities through a CPHF/KS approach - Automated calculation of the piezoelectric and photoelastic tensors of crystalline systems - New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids - Automatic generation of fullerene-like structures - New tools to model low-dimensionality systems (nanorods, nanoparticles, ..) - New tools for the treatment of solid solutions - Improved Massive-parallel version (MPPcrystal - distributed memory) - Internal interface to CRYSCOR for electronic structure calculations of 1D,- 2D- and 3D-periodic non-conducting systems at the L-MP2 correlated level and Double-Hybrids - Internal interface to TOPOND for topological analysis of the charge density Binaries are available for different platforms. For an easier installation on Linux, RPM and DEB packages are now available. For further information: CRYSTAL web site: www.crystal.unito.it Crystal Solutions web site: www.crystalsolutions.eu Contacts: info()crystalsolutions.eu ; crystal()unito.it ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Thu Jul 30 07:19:01 2015 From: "Marcin Makowski makowskm**chemia.uj.edu.pl" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51554-150730063127-21409-U5H72fiM1rY00ikgmqaVWg a server.ccl.net> X-Original-From: "Marcin Makowski" Content-Transfer-Encoding: 8bit Content-Type: text/plain Date: Thu, 30 Jul 2015 10:31:05 -0000 MIME-Version: 1.0 Sent to CCL by: "Marcin Makowski" [makowskm/a\chemia.uj.edu.pl] It's probably far too limited for your needs, but we are developing code that at the moment does GPU-accelerated HF and DFT. Unfortunately, no gradients yet. If you're interested, drop an e-mail. Marcin On Wed, July 29, 2015 3:22 pm, Jim Kress jimkress35-$-gmail.com wrote: > In searching, I find a somewhat limited implementation of utilization of > GPUs in Quantum Chemistry software. Does anyone know what QM/ QC > package(s) (excluding Gaussian) have the broadest implementation of GPU > acceleration? > > > > Thanks. > > > > > Jim > > > From owner-chemistry@ccl.net Thu Jul 30 07:54:01 2015 From: "MARK mark94025|*|comcast.net" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51555-150729190022-8605-ACmfJyx2cosa2xrBDjPePw::server.ccl.net> X-Original-From: MARK Content-Type: multipart/alternative; boundary="----=_Part_6950931_548667158.1438210814846" Date: Wed, 29 Jul 2015 23:00:14 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: MARK [mark94025:-:comcast.net] ------=_Part_6950931_548667158.1438210814846 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 7bit See this link on the NVIDIA website for GPU-accelerated applications: http://www.nvidia.com/object/gpu-applications.html Search by molecular dynamics, quantum chemistry, bioinformatics or visualization and docking Mark Berger Senior Alliance Manager, Life & Material Sciences NVIDIA Corporation ----- Original Message ----- > From: "John McKelvey jmmckel.%%.gmail.com" To: "Mark Berger " Sent: Wednesday, July 29, 2015 1:59:04 PM Subject: CCL:G: GPU enabled Computational Software There is also MOPAC 2012, I believe.... John McKelvey On Wed, Jul 29, 2015 at 1:16 PM, Kristopher Keipert kwk% iastate.edu < owner-chemistry[*]ccl.net > wrote: The most full featured is Terachem but it is not free. There is also LIBCCHEM for GAMESS-US. On Wed, Jul 29, 2015 at 10:22 AM, Jim Kress jimkress35-$- gmail.com < owner-chemistry-,-ccl.net > wrote:
In searching, I find a somewhat limited implementation of utilization of GPUs in Quantum Chemistry software. Does anyone know what QM/ QC package(s) (excluding Gaussian) have the broadest implementation of GPU acceleration? Thanks. Jim
-- John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel[*]gmail.com ------=_Part_6950931_548667158.1438210814846 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
See this link on the NVIDIA website fo= r GPU-accelerated applications: http://www.nvidia.com/object/gpu-applications.html=  

Search by molecular dynamics, quantum chemistry, bioinfor= matics or visualization and docking
<= br>
Mark Berger
Senior Alliance Manager, Life & Material Sciences
NVIDIA Corporation

<= hr id=3D"zwchr">
From: "John McKelvey jmmckel.%%.gmail.com" <owner-chemist= ry%%ccl.net>
To: "Mark Berger " <mark94025%%comcast.n= et>
Sent: Wednesday, July 29, 2015 1:59:04 PM
Subject: <= /b>CCL:G: GPU enabled Computational Software

There is also MOPAC 2012, I believe....

J= ohn McKelvey

On Wed, Jul 29, 2015 at 1:16 PM, Kristopher Keipert kwk%ias= tate.edu <o= wner-chemistry[*]ccl.net> wrote:
The most full featured is Terachem = but it is not free.
There is also LIBCCHEM for GAMESS-US.

On Wed, Jul 29, 2015 at 10:22 AM, Jim Kress jimkres= s35-$-gmail.com <owner-chemistry-,-ccl.net> wrote:

In searching, I find a somewhat limited i= mplementation of utilization of GPUs in Quantum Chemistry software.  D= oes anyone know what QM/ QC package(s) (excluding Gaussian) have the broade= st implementation of GPU acceleration? 

Thanks.

 

= Jim





--
John Mc= Kelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5302=
jmmckel[*]gmail.com

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