材料科学模拟计算

软件类型：行业软件
软件性质：免费破解软件
操作系统：Windows/Linux
应用平台：Windows/Linux (see below)
问题反馈：http://accelrys.com/customer-support/
网站链接：http://accelrys.com/products/materials-studio/

引用Materials Studio 5.0 System Requirements
Note. For Windows XP and Vista Clients and Servers, only the 32-bit version of the operating system is supported. For Windows 7 and Windows Server 2008 R2, both 32-bit and 64-bit versions of the operating system are supported but Materials Studio will only run in 32-bit mode.

Supported Clients

Operating Systems

* Windows XP Professional SP3
* Windows Vista SP2:
o Enterprise
o Business
* Windows 7:
o Professional
o Ultimate

Supported Servers

View supported servers for each Materials Studio module

Operating Systems

* Windows XP Professional SP3
* Windows Server 2003 SP2 and R2:
o Web
o Standard
o Enterprise
o Datacenter
* Windows Server 2008 SP2
o Web
o Standard
o Enterprise
o Datacenter
* Windows Vista SP2:
o Enterprise
o Business
* Windows 7:
o Professional
o Ulitmate
* Windows Server 2008 R2:
o Standard
o Enterprise
o Datacenter
* Red Hat Enterprise Linux WS, ES and AS 4.7 and 4.8 on x86 and x86-64 processors and clusters thereof
* Red Hat Enterprise Linux 5.3 and 5.4 and Desktop 5.3 and 5.4 on x86-64 processors and clusters thereof
* Red Hat Enterprise Linux 5.3 and 5.4 on Itanium processors
* SuSE Linux Enterprise Server 10 (SP1 & SP2) on x86 and x86-64 processors
* SuSE Linux Enterprise Server 11 on x86-64 processors
* SuSE Linux Enterprise Server 10 (SP1 & SP2) on Itanium processors, for standalone execution of CASTEP, DMol³ and Discover only (no gateway support) .
* SuSE Linux Enterprise Server 11 on Itanium processors, for standalone execution of CASTEP, DMol³ and Discover only (no gateway support) .

In general, all of the supported server configurations listed above can be used to run selective executables in parallel – these include CASTEP, DMol³, Discover, Forcite Plus, ONETEP, GULP, MesoDyn, and Mesocite. Installation of the MPI runtime environment, HP-MPI, is platform dependent:

* On Windows, HP-MPI is installed as part of the Materials Studio installation process
* On Linux, HP-MPI must be installed before Materials Studio. It is provided on the Unix Installers DVD.

Note. Platform Computing has acquired HP-MPI. This is now commercially available as Platform MPI 7 but the version of MPI supplied with Materials Studio 5.0 is still referred to as HP-MPI.

The platform matrix contains a summary of supported server platforms.

Queuing Systems

In general, submission of serial jobs from the Materials Studio client to servers running PBS, SGE, or LSF queuing systems is supported. The software has been tested against the following versions of queuing systems:

* PBS Pro 10.1 on all systems
* LSF v7.0 Update 5
* Sun Grid Engine (SGE) 6.2

Restrictions

* In general, support is certified only for serial jobs on queuing systems serving single machines
* For parallel execution, CASTEP, DMol³, Discover, Forcite Plus, ONETEP, GULP, MesoDyn, and Mesocite MPI versions are supported for submission on Linux clusters and SMP machines running PBS Pro, LSF, and Sun Grid Engine
* PBS Pro on Windows is not supported for MPI parallel jobs.

Recommended Hardware

Clients

The minimum recommended configuration for running Materials Studio is as follows:

* Intel Pentium® 4 or compatible processor running at 1GHz
* Standard Microsoft 2-button mouse
* 1024 x 768 minimum display resolution
* 1GB RAM
* 16 bit or 65536 colors
* A maximum of 730MB disk space for an install of all components (client and server)

Servers

Windows

* Intel Pentium® 4 or compatible processor running at 1Ghz
* 1GB RAM
* A maximum of 1GB disk space for an install of all components

LINUX x86 and x86-64 PCs

* Intel Pentium® 4 or compatible processor running at 1GHz
* 1GB RAM
* A maximum of 1GB disk space for an install of all components

LINUX x86 and x86-64 Clusters

* Intel Pentium® 4 or compatible processors running at 1GHz or greater
* 1GB RAM per node
* Up to 16 processor cores per job, we recommend one or two processor cores per node
* Only homogeneous clusters (identical processors, identical OS, libraries, etc. on each node)
* 1 GB disk space per node
* All interconnects supported by HP-MPI. We have certified support only for Gigabit Ethernet, Infiniband interconnects and for Myrinet switches, although other interconnects should work if supported by HP-MPI. For MPI-parallel Materials Studio applications that are only suppplied as 32-bit binaries (MesoDyn), when running on Opteron or EM64T platforms, TCP will be used on the IB and Elan interconnects. Note that some Infiniband Drivers work only with Linux kernel versions 2.6.16 (included with Redhat 5) or higher and HP-MPI 2.2.7 and higher.
* Beowulf architecture, with a head node that holds the file system, Materials Studio installation, and user data. These files must be mounted and visible to the compute nodes at the same location as on the head node.
* Compute nodes must be able to communicate with each other and the head node via rsh or ssh, without password (for MPI).
* License file or license server must be installed on the head node, unless the compute nodes are configured so they can see the license server elsewhere.
* HP-MPI should be installed as part of the software installation, so there are no specific further requirements. In general, HP-MPI must be installed on each cluster node individually.
* Currently only DMol3, CASTEP, Discover, ONETEP, Forcite Plus, GULP, Mesodyn and Mesocite servers are supported for parallel execution on Linux clusters.
* For serial operation, all server codes are supported on Linux clusters, provided the queuing systems PBS Pro, SGE, or LSF are installed on the cluster to distribute such serial jobs over the compute nodes.

LINUX IA64 Workstations

* A maximum of 730MB disk space for an install of all components per node
* Note that support for the SuSE Linux option is limited to CASTEP, DMol³, and Discover.

HP XC clusters running LINUX

* At least 730MB disk space for an install of all components per node, plus ample disk space on the head node for files generated by running jobs. Some parallel applications also require substantial temporary disk space on the compute nodes.
* HP Cluster Platform 3000, HP Cluster Platform 4000, HP Cluster Platform 6000.
* All interconnects supported by HP-MPI. We have certified support only for Gigabit Ethernet, Infiniband interconnects and for Myrinet switches, although other interconnects should work if supported by HP-MPI.
* For MPI parallel Materials Studio applications that are only supplied as 32-bit binaries (MesoDyn), when running on Opteron or EM64T platforms, TCP will be used on the IB and Elan interconnects.
* The head node should hold the file system, Materials Studio installation, and user data. These files must be mounted and be visible to the compute nodes at the same location as on the head node.
* Compute nodes must be able to communicate with each other and the head node via ssh, without password (for MPI).
* License file or license server must be installed on the head node, unless the compute nodes are configured so they can see the license server elsewhere.
* HP-MPI is pre-installed on the XC cluster.
* Currently only DMol³, CASTEP, Discover, Forcite Plus, ONETEP, GULP, MesoDyn, and Mesocite servers are supported for parallel execution on XC clusters.
* For serial operation, other server codes are supported on XC clusters through the LSF queuing system.
* XC system software 4.0 or higher

Materials Studio是Accelrys专为材料科学领域开发的可运行于PC机上的新一代材料计算软件，可帮助研究人员解决当今化学及材料工业中的许多重要问题。 Materials Studio软件采用Client/Server结构，客户端可以是Windows 98、2000或NT系统，计算服务器可以是本机的Windows 2000或NT，也可以是网络上的Windows 2000、Windows NT、Linux或UNIX系统。使得任何的材料研究人员可以轻易获得与世界一流研究机构相一致的材料模拟能力。

　　由分子模拟软件界的领先者–美国ACCELRYS公司在2000年初推出的新一代的模拟软件Materials Studio,将高质量的材料模拟带入了个人电脑（PC）的时代。

　　Materials Studio是ACCELRYS 公司专门为材料科学领域研究者所涉及的一款可运行在PC上的模拟软件。他可以帮助你解决当今化学、材料工业中的一系列重要问题。支持Windows98、 NT、Unix以及Linux等多种操作平台的Materials Studio使化学及材料科学的研究者们能更方便的建立三维分子模型，深入的分析有机、无机晶体、无定形材料以及聚合物。

　　任何一个研究者，无论他是否是计算机方面的专家，都能充分享用该软件所使用的高新技术，他所生成的高质量的图片能使你的讲演和报告更引人入胜。同时他还能处理各种不同来源的图形、文本以及数据表格。

　　多种先进算法的综合运用使Material Studio成为一个强有力的模拟工具。无论是性质预测、聚合物建模还是X射线衍射模拟，我们都可以通过一些简单易学的操作来得到切实可靠的数据。灵活方便的Client-Server结构还是的计算机可以在网络中任何一台装有NT、Linux或Unix操作系统的计算机上进行，从而最大限度的运用了网络资源。

　　ACCELRYS的软件使任何的研究者都能达到和世界一流工业研究部门相一致的材料模拟的能力。模拟的内容囊括了催化剂、聚合物、固体化学、结晶学、晶粉衍射以及材料特性等材料科学研究领域的主要课题。

　　Materials Studio采用了大家非常熟悉Microsoft标准用户界面，它允许你通过各种控制面板直接对计算参数和计算结构进行设置和分析。

代码代码[安全检测]★未经过安全检测

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转自TLF

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