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:
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Recommended computer hardware goes out of date very quickly.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:
|
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.