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Methods, Problems and Solutions

Recommended Crystallographic Client Computer and Operating System

The CCP14 Homepage is at http://www.ccp14.ac.uk

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[Disclaimer] | [Recommended System] | [Ease of OS Installation]
[Benchmarks based on Patrick McArdle Shelx rd11 data file]

Disclaimer

Note: The following are only recommendations and should not be considered a substitute for thinking for yourself. You should consider optimising the computer and operating system to your own custom requirements. The following are "generic" recommendations that should be able to handle requirements for crystallographic computing for Powder Diffraction and Small Molecule diffraction.

For range of available crystallographic software and other information refer:


A Recommended System

As of late November 1999 (renewed April 2000):

The main basis for the following is 1) price/bang for buck and 2) range of crystallographic applications that can be run.

The present recommendation would be have a computer with dual boot Windows 95or98 (not NT as they can have too many nuances when running scientific software) and a Linux (or FreeBSD UNIX) Dual Boot system. This would give best bang for the buck and the maximum flexibility in the range of possible crystallographic programs that can be run.

Recommended computer hardware goes out of date very quickly. Please take this into account with the following. Overall consideration should be that you try and get Windows/Linux/BSD (in case you turn it into a server later on) compatible hardware that has as much in it as you can afford (CPU, RAM, Hard-disk, Video Card and Monitor). A minimum recommended hardware specification as of November 1999 would be:

While some may consider the above to have some optional bits, some further useful accessories if you have the money:

If this is feasible for your organisation, it can be worth while going to the shop/store checking if the system works before accepting it. (can save a lot of time and hassle)

WinNT is not recommend as a workstation/client for crystallographic analysis (and anything else) as it just has too many quirks, stability problems and resource problems. Quite a few crystallographic programs for Windows run fine on Win95/98 but have strange nuances on WinNT (or refuse to run at all); thus advice is too kill WinNT and install Win95 or Win98(?).

Also, there is a new project to create a free Windows complient operating system called "ReactOS similar in the way that Linux is a free UNIX style of operating system.

Also refer:


Ease of Installation and Configuration for PC based Operating Systems

Refer to: Ease of Installation and Configuration for PC based Operating Systems web page.


Benchmarks that can be used as a guide

These are only a guide and are no substitute for doing such things yourself. Also refer as per the IUCr Computing Commission Site:


Multiple Operating Systems (and different UNIX fortran compilers) on the Same Hardware from Lachlan Cranswick (CCP14 Secretary) E-mail  l.cranswick@dl.ac.uk
(These are just guides and should not be taken as gospel. Benchmarks can be easily affected by operating system version, compiler nuances and optimisation levels. This should be clear from the following.)

Pentium II 300 MHz, 128 RAM

Op-system Time/cycle Relative
Win95* 42 2.86
WinNT 4.0* 41 2.92
Free BSD Unix 3.3 G77 51 2.35
Free BSD Unix 3.3
G.Sheldrick Linux Bin.
(Portland Group Fortran)
45.5 2.64
Red Hat Linux 6.1 G77 54 2.22
Red Hat Linux 6.1 G77
G.Sheldrick Linux Bin.
(Portland Group Fortran)
45.5 2.64

Toshiba Tecra Notebook Pentium I 166 MHz, 32 Meg RAM

Op-system Time/cycle Relative
Win95* 104 1.15
Red Hat Linux 6.1 G77 150 0.8
Red Hat Linux 6.1 G77
G.Sheldrick Linux Bin.
(Portland Group Fortran)
135 0.89


Other Benchmarks
(These are just guides and should not be taken as gospel. Benchmarks can be easily affected by operating system version, compiler nuances and optimisation levels. This should be clear from the following.)

Unless stated, benchmarks are from Lachlan Cranswick (CCP14 Secretary) E-mail  l.cranswick@dl.ac.uk

P133*, DEC alpha 400, SGI Indigo2, SGI R10000 benchmarks comes from the Patrick McArdle ORTEX Single Crystal Suite website

Dec/Compaq Alpha 600 and Dec Station 5200 benchmarks performed by Scott Belmonte, University of Edinburgh (s.a.belmonte@dl.ac.uk) and Lachlan Cranswick, CCP14 Secretary (l.cranswick@dl.ac.uk).

System Cpu MHz Meg
RAM
2nd
Cache
Op-system Compiler Time/
cycle
(sec)
Relative
P133* P1 133 40 512 Win 95 Binary 120 1
P300* P2 300 256 Win 95 Binary 42 2.86
P300* P2 300 256 Win NT 4.0 Binary 41 2.92
P300 P2 300 256 Free BSD
Unix 3.3
G77 2.95.2 51 2.35
P300 P2 300 256 Free BSD
Unix 3.3
G.Sheldrick
Linux Bin.
(Portland Group
Fortran)
45.5 2.64
P300 P2 300 256 Red Hat
Linux 6.1
G77 54 2.22
P300 P2 300 256 Red Hat
Linux 6.1
G.Sheldrick
Linux Bin.
(Portland Group
Fortran)
45.5 2.64
Dec Station
5200
MIP 3000 25 64 F77 574 0.21
DEC alpha 400-64 Unix F77 15 8.0
DEC/Compaq alpha 600 512 2Meg Digital UNIX 4.0 F77 -O0 145 0.82
DEC/Compaq alpha 600 512 2Meg Digital UNIX 4.0 F77 -O2 22 5.45
DEC/Compaq alpha 600 512 2Meg Digital UNIX 4.0 F77
(defaults
to -O4)
14 8.57
DEC/Compaq alpha 600 512 2Meg Digital UNIX 4.0 F77 -O5 11 10.9
DEC/Compaq alpha 600 512 2Meg Digital UNIX 4.0 F77 -O5 -arch 10.5 11.4
SGI Indy R4400 100-IP22 96 Irix 6.5.x F77 218 0.55
SGI Indigo2 Irix 132 0.91
SGI O2 R5000 200-32 128 1024 Irix 6.5.6 F77 67.2 1.78
SGI Origin 200 R10000 2x 180 256 Irix 6.5.x F77 38.8 3.1
SGI R10000 64bit 128 Irix 26 4.62

The jobs marked with * were run using the version of Shelxl supplied from the Patrick McArdles's ORTEX single crystal suite site. The cycle time is the mean time over many cycles with the first three cycles ignored.


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