From owner-chemistry@ccl.net Sun Aug 9 21:43:01 2015 From: "Jim Kress jimkress35-x-gmail.com" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51570-150809173506-30981-DMaBY7VuaJZ0VAMhiq/Tog|-|server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0172_01D0D2C9.B75FC230" Date: Sun, 9 Aug 2015 17:34:59 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35,,gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0172_01D0D2C9.B75FC230 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Thank you to all who replied to my question about GPU enabled = Computational Software. Here is a summary of the responses: =20 Hello Jim,=20 =20 Have you tried Quantum Espresso? It is free under GNU.=20 =20 Gemechis=20 =20 Gemechis D. Degaga Michigan Technological University =20 =20 =20 The most full featured is Terachem but it is not free. There is also LIBCCHEM for GAMESS-US. Kristopher Keipert =20 iastate.edu =20 =20 There is also MOPAC 2012, I believe.... John McKelvey =20 =20 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. =20 Marcin =20 =20 See this link on the NVIDIA website for GPU-accelerated applications: = http://www.nvidia.com/object/gpu-applications.html=20 =20 Search by molecular dynamics, quantum chemistry, bioinformatics or = visualization and docking =20 Mark Berger Senior Alliance Manager, Life & Material Sciences NVIDIA Corporation =20 =20 Of course this targets mainly CUDA :) =20 I know Gromacs and BigDFT have been ported to OpenCL in addition. =20 Cheers, =20 Jerome. terre-adelie.org =20 =20 > From: owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net] On Behalf Of = Jim Kress jimkress35-$-gmail.com Sent: Wednesday, July 29, 2015 11:23 AM To: Kress, Jim Subject: CCL:G: GPU enabled Computational Software =20 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? =20 Thanks. =20 Jim ------=_NextPart_000_0172_01D0D2C9.B75FC230 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Thank you to all who replied to my question about GPU enabled = Computational Software.=C2=A0 Here is a summary of the = responses:

 


Hello Jim,

 

Have you tried Quantum Espresso?

It is free under GNU.

 

Gemechis

=C2=A0

Gemechis D. Degaga

Michigan Technological University

 

 

 

The most full featured is Terachem but it is not = free.

There is also LIBCCHEM for GAMESS-US.


Kristopher Keipert =C2=A0

iastate.edu

 

 

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

John McKelvey

 

 

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

 

 

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

 

 

Of course this targets mainly CUDA :)

 

I know Gromacs and BigDFT have been ported to OpenCL in = addition.

 

Cheers,

 

Jerome.

terre-adelie.org

 

 

From:<= /b> = owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net = [mailto:owner-chemistry+jimkress35=3D=3Dgmail.com * ccl.net] On Behalf = Of Jim Kress jimkress35-$-gmail.com
Sent: Wednesday, July = 29, 2015 11:23 AM
To: Kress, Jim = <jimkress35 * gmail.com>
Subject: CCL:G: GPU enabled = Computational Software

 

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

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