From owner-chemistry@ccl.net Tue Aug 11 14:04:01 2015 From: "MARK mark94025/./comcast.net" To: CCL Subject: CCL:G: GPU enabled Computational Software Message-Id: <-51572-150811135356-710-uohzEWuFj72l/wF/S18Cjw]|[server.ccl.net> X-Original-From: MARK Content-Type: multipart/alternative; boundary="----=_Part_2678978_1781765882.1439315629897" Date: Tue, 11 Aug 2015 17:53:49 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: MARK [mark94025|comcast.net] ------=_Part_2678978_1781765882.1439315629897 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 7bit After further mature reflection, I thought I'd send the actual list of GPU-accelerated MD, QC, docking and viz progrems. See below: GPU-accelerated quantum chemistry codes are: Abinit ACES III ADF BigDFT CP2K GAMESS GAMESS-UK Gaussian (in development via OpenACC) GPAW LATTE MOLCAS MOPAC2013 NWChem OCTOPUS Q-CHEM Quantum Espresso/PWscf QUICK TeraChem VASP GPU-accelerated MD programs are: ACEMD AMBER (PMEMD) CHARMM DESMOND ESPPesSo Folding[#]Home GPUgrid.net GROMACS HALMD HOOMD-Blue LAMMPS NAMD OpenMM Molecular Visualization and Docking programs are: AMIRA BINDSURF BUDE Core Hopping FastROCS Interactive Molecule Visualizer Molegro Virtual Docker PIPER Protein Docking PyMol VEGA ZZ VMD ----- Original Message ----- > From: "MARK" To: "CCL Subscribers" Sent: Wednesday, July 29, 2015 4:00:14 PM Subject: Re: CCL:G: GPU enabled Computational Software 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_2678978_1781765882.1439315629897 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
After further mature reflection, I tho= ught I'd send the actual list of GPU-accelerated MD, QC, docking and viz pr= ogrems.  See below:

GPU-accelerated quantum chemistry codes are:

 

Abinit

ACES III

ADF

BigDFT

= GAMESS

GAMESS-UK=

Gaussian (in develo= pment via OpenACC)

GPAW

LATTE<= /span>

MOLCAS

MOPAC2013

NWChem

OCTOPUS

Q-CHEM

Quantum Espresso/PWscf

QUICK

TeraChem

VASP

 

GPU-accelerated MD programs are:

 

ACEMD

AMBER (PMEMD)

CHARMM

ESPPe= sSo

Folding[#]Hom= e

GPUgrid.net

GROMACS

HALMD

HOOMD-Blue

LAMMPS

NAMD

OpenMM

 

Molecular Visualization and Docking programs are:

 

AMIRA

BINDSURF

BUDE

Core Hopping

FastROCS

Interactive Molecule Visualizer

Molegro Virtual Docker

PIPER Protein Docking

PyMol

VEGA ZZ

VMD


=
From= : "MARK" <mark94025[#]comcast.net>
To: "CCL Subscribers" = <chemistry[#]ccl.net>
Sent: Wednesday, July 29, 2015 4:00:14 = PM
Subject: Re: CCL:G: GPU enabled Computational Software

=
See this link on the NVIDIA website for GPU-accelerated applications:&= nbsp;http://www.nvidia.com/object/gpu-applications.html 

Search by molecular dynamics, quantum chemistry, bioinform= atics or visualization and docking

Mark Berger
Senior Alliance Manager, Life & Material Sciences
NVID= IA Corporation

From: "John McKelvey jm= mckel.[#].gmail.com" <owner-chemistry[#]ccl.net>
To: "Mark Berg= er " <mark94025[#]comcast.net>
Sent: Wednesday, July = 29, 2015 1:59:04 PM
Subject: CCL:G: GPU enabled Computational Sof= tware

There is also MOPAC 2012, I b= elieve....

John McKelvey

On Wed, Jul 29, 2015 at 1:16 PM, K= ristopher Keipert kwk%iastate.edu <owner-chemistry[*]ccl.net>= wrote:
The most full featured is Terachem but it is not free.
There is a= lso LIBCCHEM for GAMESS-US.

On Wed, Jul 29,= 2015 at 10:22 AM, Jim Kress jimkress35-$-gmail.com <owner-chemistry-,-ccl.net<= /a>> wrote:

In se= arching, 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?<= span style=3D"text-decoration: underline;" data-mce-style=3D"text-decoratio= n: underline;">

 

= Thanks.

 

Jim<= /p>


=


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