From M.Namazian@mailbox.uq.oz.au Sun Jan 9 21:48:43 1994 Received: from dingo.cc.uq.oz.au for M.Namazian@mailbox.uq.oz.au by www.ccl.net (8.6.4/930601.1506) id VAA05162; Sun, 9 Jan 1994 21:42:44 -0500 From: Received: from localhost by dingo.cc.uq.oz.au with SMTP id AA01120 (5.67a/IDA-1.5 for chemistry@ccl.net); Mon, 10 Jan 1994 12:43:31 +1000 Message-Id: <199401100243.AA01120@dingo.cc.uq.oz.au> To: chemistry@ccl.net Subject: modeling for solution phase Date: Mon, 10 Jan 94 12:43:31 +1000 X-Mts: smtp Hello Dear Netter; I'm looking for some "models" to modified the semi-empirical results (energy or heat of formation ) or other calculations, for a " solution phase". If you know any method or any references or even hint, would you please let me know. Thanks in advance, Mansoor, M.Namazian@mailbox.uq.oz.au or namazian@chem.chemistry.uq.oz.au Department of Chemistry, University of QLD, QLD 4072, Australia From mrigank@imtech.ernet.in Sun Jan 9 22:04:39 1994 Received: from relay1.UU.NET for mrigank@imtech.ernet.in by www.ccl.net (8.6.4/930601.1506) id VAA05171; Sun, 9 Jan 1994 21:45:16 -0500 Received: from spool.uu.net (via LOCALHOST) by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA21735; Sun, 9 Jan 94 21:45:10 -0500 Received: from sangam.UUCP by uucp5.uu.net with UUCP/RMAIL (queueing-rmail) id 214330.3860; Sun, 9 Jan 1994 21:43:30 EST Received: by sangam.ncst.ernet.in (4.1/SMI-4.2-ERNET-relay) with UUCP id AA28649; Mon, 10 Jan 94 00:36:34+0530 Received: from imtech.UUCP by ern.doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA16229; Mon, 10 Jan 94 00:35:10+0530 Message-Id: <9401091905.AA16229@ern.doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Fri, 7 Jan 94 13:09:21 +0530 Date: Fri, 7 Jan 94 13:09:21 +0530 From: "Dr. Mrigank" To: chemistry@ccl.net Subject: Summary: Alpha vs. SGI for Mol. Modelling. X-Vms-Mail-To: CHEM,UUCP%"harris@mit.edu",UUCP%"landman@hal.physics.wayne.edu",MRIGANK Hi I posted following querry some time back ______________________ORIGINAL MESSAGE______________________________ Hi We are about to place an order for a computer system for a newly established molecular modelling laboratory. Our initial survey zeroed downs to select DEC alpha. I have following questions 1. Which sysstem is better for this work, SGI(Indigo2, Challenge), Alpha (DEC 3000 AXP 600, 800), IBM RS/6000, Sun, HP 735 etc. 2. How are they score in a)Number Crunching? b) Graphics Hardware? c) Graphics Software? 3. In case of AXP, is it which graphics option is better, PXG, Kubota, any other. Is it worth spending money in Kubota (More than Half the price of DEC 3000 AXP 600) 4. What is the price performance ratio, how much RAM generally needed and diskspace. 5. What all support OpenGL now? 6. Which OS is better for Alpha OSF/1 or OpenVMS? 7. What CASE tools avaiable on Alpha? 8. Any Benchmarks ? Thanks in advance, Please reply by mail to save bandwidht, if sufficent interest, I will summrize. Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran ----- End of the message ----- I think from the responses upto now, one can deduce the following: 1. For number crunching, Alpha is better,[ a few suggested HP 735 etc, but not many have them and is not very popular]. IBM is also good but Alpha scores in Price/performance. 2. For Graphics SGI is best. But many graphics option with Alpha makes it competetive. And with faster CPU, The difference is not notciable. 3. Most of the software, partcular;y graphics based is avialable on SGI. But then Alpha is a new comer, and porting has already started. 4. SUN is inferior to alpha in number crunching and infereior to SGI in graphics. There are other opinion also, but I concluded from the majority. It still may not be the right opinion. I have included all the message in original below, except one, who wanted to be so. Some message are edited to delete long portion avialable otherwise. If it is not accessible to you, please let me know, I will mail. Hope this will be useful. It has helped me a lot. Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- Various phillosphers have interpreted the world in varios ways. The point, however, is to change it. ============================ Original Responses =========================== _____________________________________________________________________________ From: UUCP%"harris@MIT.EDU" 31-DEC-1993 02:17 Please send me a summary of yourr responses. Thanks. --Jonathan --------- Jonathan G. Harris harris@athena.mit.edu Department of Chemical Engineering tel(617)253-5273 Room 66-450, MIT, 25 Ames St, Cambridge, MA 02139 fax(617)253-9695 --------------------------------------------------------------------------- From: UUCP%"eloranta@tukki.jyu.fi" 31-DEC-1993 02:23 Well, I'll just describe what we have here. >We are about to place an order for a computer system for a newly >established molecular modelling laboratory. Our initial survey zeroed downs >to select DEC alpha. I have following questions > >1. Which sysstem is better for this work, SGI(Indigo2, Challenge), > Alpha (DEC 3000 AXP 600, 800), IBM RS/6000, Sun, HP 735 etc. > We have sun sparc 4/670 (upto 4 cpus) and sun sparc 10 (upto 4 cpus). Both machines are setup as servers. Displays are Tektronix X terminals and MS windows machines with Xvision X windows emulator. >2. How are they score in > a)Number Crunching? b) Graphics Hardware? c) Graphics Software? a) below high end alphas and sgis. MD runs can use many cpus. b) we're just using regular X terminals - nothing fancy (but cheap). c) any X windows stuff. We usually run sybyl 6.0 and couple of PD X windows programs (rasmol, etc.) >4. What is the price performance ratio, how much RAM generally > needed and diskspace. Suns need at least 32 MB. Our server has abt. 200 meg. The disk space is almost 10 GB. and 2 GB on our ss10. > >5. What all support OpenGL now? > Sun itself doesn't support opengl and X terminals don't support opengl. I'd like too see X11R5 3d libs being used more by chemistry packages so that these could be run on variety of machines and displays. >6. Which OS is better for Alpha OSF/1 or OpenVMS? > I think that VMS is dying. OSF/1 is sort of ok, but at least the version that we had had quite fatal bugs (cc and csh dumping core!). >8. Any Benchmarks ? > Try to run your own code. Some machines look very attractive in specint92 and specfp92 but real code doesn't then run very well. I've noticed with math dept. HPs that these machines can't get stuff fast enough from memory. Also note that administration etc. of UNIX machines are different from machine to machine. If you have one sort of machines and you get another brand then you add administrative work. Most of the chem software is available for SGIs. If you want raw CPU power then HP is the best choice. Regards, jussi ps. sun is in transition from solaris 1.x to solaris 2.x which can cause problems. --------------------------------------------------------------------------- From: UUCP%"nmdl@rlmtc.DNET.hcc.com" 2-JAN-1994 23:32 The question boils down to what software will you be running. Then you must get benchmarks for each applications. In some cases SGI is better in others DEC and yet others IBM. If you are starting from scratch and you will be writing all you own code, the best choice is probably the DEC with the Kubota graphics. If you need transferability across a wide array of users, you probably want SGI. I hope this helps. All the best Sol JAcobson Hoechst Celanese --------------------------------------------------------------------------- From: UUCP%"hongma@mcnc.org" 2-JAN-1994 23:32 Software availability is also very important. Almost all molecular modeling programs run on SGI, but not Alpha. We have DEC Alpha's in our training room and it has limited our ability to do molecular modeling workshops. Of the three major molecular modeling programs, only QUANTA/CHARMm currently run on DEC Alpha. -------------------------------------------------------------------------- Hong Ma MCNC / Information Technologies Division ! Scientific Support Analyst PO Box 12889 ! 919/248-1176 3021 Cornwallis Road ! hongma@ncsc.org Research Triangle Park, NC 27709-2889 ! -------------------------------------------------------------------------- --------------------------------------------------------------------------- From: UUCP%"windemut@cumbnd.bioc.columbia.edu" 2-JAN-1994 23:35 I have benchmarks of my molecular dynamics program (PMD) on all of the above systems. This is in seconds per step with 23,975 atoms and all interactions, using a multiple timestep method and the fast multipole algorithm. The relative results agree quite well with all floating point specmarks that I have seen. (fastest first) 1. HP 9000/735 (c89 -O) 6.5 2. IBM R6000/550 (cc -O) 10.0 3. DEC alpha (cc -O2) 12.08 4. SGI Indigo 2 R4400 (cc -O -mips2 -lfastm) 14.6 5. SUN SPARCstation 10 (cc -O) 16.65 This is in seconds per timestep. Note: I am not sure what type alpha that was, but believe it is the fastest. You can get a 150MHz Indigo now, which is 1.5 times faster (gives 9.41) You can get a better, faster HP in January (I have no details, yet) The HP is more than 2 times faster than the Indigo at the same clock speed The sun seems to be quite left in the dust Conclusion: - If you have a lot of numbers to crunch, take the HP. - If you need to display tons of polygons fast, think about the Indigo. - if you need to buy IBM, buy IBM. - don't even think about anything else :-) I hope this helps, -- Andreas Windemuth +-------------------------------------------------------------------- |Columbia University, Dept. of Biochemistry and Biophysics, BB-221 |630 West 168th St. | tel: (212)-305-6884, fax: 6926, NeXTmail |New York, NY 10032 | email: windemut@cumbne.bioc.columbia.edu +-------------------------------------------------------------------- --------------------------------------------------------------------------- From: UUCP%"ross@cgl.ucsf.edu" 2-JAN-1994 23:35 Here are some Amber benchmarks. Unfortunately, it won't help w/ selecting the amount of memory. In spite of the slightly faster speed under vms, I would still get Unix. Bill Ross Molecular Mechanics/Dynamics Benchmarks The following benchmarks may be of interest, not only for the thrill of watching the price/performance competition, but also for insights into architectures and for clues about what the molecular modelling community might request of designers. It may be useful to construct a set of comp chem benchmarks, including cases such as these along with QM and semiempirical cases. Two cases are considered: a "small," 274-atom solute in a large periodic bath of water molecules and ions; and a "large," 4282-atom molecule in vacuum. For simplicity, both systems are DNA. The code used is Amber 4.0. Although the measurements have not been taken under controlled conditions, the trials that were repeated yielded quite similar results, probably varying by less than 2%. Formal benchmarks would require a 'bare' machine and might well include wallclock times and running multiple copies of a benchmark simultaneously to force paging. In any case, the numbers that follow must be treated as anecdotal and informal. The form of dielectric constant has a surprising effect on performance: using the normal form (dependent on 1/r) exacts as much as a 30% penalty over the "distance-dependent" form (1/r^2) on architectures that have less support for the square root operation (most notably the SGI series and rs6000). Clearly this is one architectural feature that the comp chem community may want to lobby for. Only one parallel architecture was tested as such: an old 8-processor Alliant - using only compiler optimization - obtained correct results on the more tested, older code. The speedup (2.3) is harder to evaluate given the uncontrolled conditions (I don't know how many processors were used). The cases include energy minimization, dynamics, and a free energy calculation. Eventually I expect to run the same cases for the solvated system as for the vacuum one. My thanks to George Seibel and David Case for helpful observations on architectures and factors affecting program speed. Note: The minmd program contains the traditional energy minimization and molecular dynamics capabilities of Amber. Sander is essentially the same, as used here. (Both programs have significant other features which are not exercised by the benchmarks.) Gibbs is the Amber free energy perturbation program. Amber 4.0 Benchmarks These benchmarks are for larger systems than the other demo cases and are intended to compare machine performance on more realistic problems. The order is roughly that of performance for the fastest machine in a product line. All times are CPU seconds measured by system calls in the programs; wallclock times may not correspond. All results except for the Alliant are for a single processor. These are single observations. Note: benchmarks supplied by manufacturers are indicated by a leading '-'. dna/Run.bench dna/Run.bench2 DNA hexamer in periodic 68 DNA base pairs in vacuum. water box, constant volume. 4282 atoms, 10A cutoff on all 7682 atoms: 274 dna, 10 nonbonded pairs. Distance- counterions, 2466 waters. dependent dielectric. All solute interactions; 8A cutoff otherwise. Constant dielectric. ______________________________ ______________________________ min min+md sander sander gibbs min md ______________________________ ______________________________ Cray C90 - /49 - /56 - /57 - /25 - /25 59 Y-MP(ncsc) - /80 - /92 - /90 - /44 - /44 96 Y-MP(sdsc) - /91 - /104 - /104 - /44 - /44 98 Y-MP EL - /445 - /498 - /500 - /282 - /278 535 Fujitsu VP2200 52/54 62/64 63/64 26/24 26/25 92 HP 735 173/172 197/193 216/190 112/109 109/106 186 730 336/327 367/363 337/363 205/220 200/216 409 720/50MHz 434/462 480/512 476/503 DEC-alpha 3000/500vms 232/275 249/294 247/286 154/191 151/191 258 3000/500osf 285/363 320/397 298/335 160/195 163/197 271 iris** -Chall150.1 209/262 221/277 221/275 153/195 160/191 314 -Chall150.2 117/155 136/170 150/167 104/138 102/128 199 -Chall150.4 88/108 111/124 92/118 79/104 77/104 159 Challenge.1 298/382 322/415 324/405 228/287 228/287 460 Challenge.2 173/219 194/243 193/242 160/196 153/193 298 Challenge.4 108/137 132/182 130/163 118/151 115/147 229 -Challeng.8 79/95 99/120 101/120 -Crimson 308/426 332/455 346/479 -Indigo/R4 310/416 335/448 348/488 Crimson 352/421 341/452 379/468 224/281 226/282 479 w/fastm** 337/416 358/447 325/439 219/273 216/268 481 4d/410vgx 730/1129 779/1180 768/1156 indigo3000 868/1253 881/1391 866/1300 490/629 461/623 1269 4d/310vgx 956/1618 1015/1704 993/1560 578/809 578/804 1244 personal 1722/2830 1724/3371 1724/2846 4d/80gt 1901/3542 1996/4006 2006/3201 rs6000 560 376/347 400/372 405/399 530 859/844 912/895 915/858 516/391 501/378 630 vax 9000 vector 365/468 399/520 390/524 229/311 219/296 no vector 654/774 /865 948/917 462/497 454/794 789 convex c2 479/516 549/597 562/603 279/303 277/304 767 fps 500 744/774 855/865 921/915 mips rc6280 723/1133 758/1191 731/1101 565/869 564/867 888 decstation 5000/200 1112/1585 1173/1657 1168/1638 670/884 663/871 1325 alliant FX/8* 1772/1876 2016/2160 2034/2184 1-process 4270 IBM 3090 200J vector - /1999 - /2051 200J scalar - /6059 - /6143 sun sparc2 1798/2145 1834/2312 1627/2299 sparc 4/280 2528/3830 2700/4062 2708/4018 PROGRAM NOTES Run.bench min: 100 steps minimization minmd: 20 steps min, 80 steps md sander: 100 steps gradual warming Run.bench2 sander/min: 100 steps minimization sander/md: 100 steps gradual warming gibbs: 100 steps of dynamic windows perturbation (double-wide sampling) note: gibbs4 does not have vectorization directives note: gibbs4 is double precision One interesting thing that came to light when developing bench2 was that the distance-dependent (1/r^2) dielectric was significantly faster than the normal (1/r) one. This effect, attributed to the taking of the square root, was more pronounced when hardware arithmetic support was lacking. Representative results (double precision sander minimization): SGI Crim32M MIPS IBM Convex HP Cray Fujitsu diel Crim32M -lfastm RC6280 530 C2 730 Y-MP VP220 1/r^2 347 346 616 391 303 220 44 24 1/r 594 495 869 576 313 240 49 29 ratio .584 .699 .709 .679 .968 .917 .898 .828 When the SGI Crimson32M used -lfastm, the double precision version was faster than the single for the 1/r^2 dielectric: 566 single, 495 double on minimization. MACHINE NOTES The Fujitsu VP2200 is a 32-bit machine with 64-bit arithmetic. The Cray Y-MP is a 64-bit machine, so single precision results are irrelevant. ncsc = North Carolina Supercomputing Center sdsc = San Diego Supercomputing Center The Convex C2 was running under IEEE Floating Point default mode. ----- Cray hpm (hardware performance monitor) results ________ Y-MP ncsc___ ________ C90 ________ Run.bench Run.bench2 Run.bench Run.bench2 MFlops 61.5 72.7 109.0 116.6 MIPS 36.9 37.8 59.0 63.2 M_Mem/sec 70.9 91.2 115.1 142.3 ClockCyc/Inst 4.5 4.4 4.1 3.8 ----- Memory (Mb) Data Cache Instruction Cache Cache c2 1024 fps500 128 alliant 64 512K mips 64 rs6000/530 16 dec5000/200 32 Challenge 1024 16k (100MHz) 16k Sec Cache 1MB Chall150 1024 16k (150MHz) 16k Sec Cache 1MB iris4d/Crim 96 8K 8K Sec Cache 1MB iris4d/indigoR4000 32 8K 8K Sec Cache 1MB iris4d/410vgx 128 64K 64K Sec Cache 1MB iris4d/310vgx 32 64K 64K Sec Cache 256KB irisPersonal 12 32K 64K iris4d/80gt 8 32K 64K *Automatic parallelization directives were invoked in the Alliant compilation. The machine has 8 processors. I do not know what the parallel timings mean, but am impressed that correct results were obtained on all tests except polarization. -Bill Ross ** SGI: Multiprocessor results are from a version of code parallelized by SGI, available on request from UCSF, currently being integrated in the standard release. -lfastm = "fastmath" lib. Energy results were exactly the same after 100 steps min + 100 steps md. -BR ---- Bill Ross --------------------------------------------------------------------------- From: UUCP%"desimone@akocoa.enet.dec.com" 3-JAN-1994 00:28 I have attached some bm's recently sent over the net. Did you see them ? I will also send you some electronic structure bm's for GAMESS in a separate message. Some answers to your questions: o Using the OSF/1 OS, OpenGL is now available for the PXG boards. You might want to consider the newly announced ZLX-M1 or ZLX-M2 boards which will have OpenGL support by the end of March. They are priced around $8K and $12K list US. o I believe, for most computational chemistry simulations(calculations) , the Alpha AXP systems offer the best performance or best price/performance vs SGI , HP, IBM, or Sun. The model 600, and 800 pick up some additional performance on some of the popular ab initio codes (depending on the problem) because of their larger on board caches. o Both OpenVMS and OSF/1 are good OS's. OSF/1 , can handle larger than 2 GB UNIX file sizes, which no other desktop UNIX can. Sometimes these large file sizes are advantageous for certain ab initio calculations. o It is difficult to suggest memory and disk requirements without knowing what kind of problems you are handling. The best thing you can do here is to ask the authors of any computational chemistry software you are using. Bill DeSimone Edu & Research Business Unit Digital Equip. Corp. Molecular Sciences --------------------------------------------------------------------------- From: US1RMC::"berkley@wubs.wustl.edu" "Mr. Berkley Shands" 8-DEC-1993 14:47:56.61 ******************************************************************************* Benchmarks of the complete ACE series of 71 molecules Modified scan factors ******************************************************************************* ---------------------------------------------------------------------------% ====== Internet headers and postmarks (see DECWRL::GATEWAY.DOC) ====== From: UUCP%"desimone@akocoa.enet.dec.com" 3-JAN-1994 00:29 Here are some benchmarks that include a model 400S Alpha AXP, which is quite a bit slower than the models your are considering. You will have to estimate times for the newer Alpha's. Already posted on net. Please pick from there. - Mrigank [.....] --------------------------------------------------------------------------- From: UUCP%"afj@chem.ucla.edu" 3-JAN-1994 00:33 I have some benchmark data you may be able to use. This is a collection of stuff from the last year or so. The newest stuff is at the bottom. Good luck, -A.J. Collectable from archieve. Pick from there. - Mrigank [......] --------------------------------------------------------------------------- --------------------------------------------------------------------------- From: UUCP%"gene@jersey.cray.com" 3-JAN-1994 00:43 --------------------------------------------------------------------------- From: UUCP%"nagle@tammy.harvard.edu" 3-JAN-1994 00:48 mrigank> We are about to place an order for a computer system for a newly mrigank> established molecular modelling laboratory. Our initial survey zeroed downs mrigank> to select DEC alpha. I have following questions mrigank> mrigank> 1. Which sysstem is better for this work, SGI(Indigo2, Challenge), mrigank> Alpha (DEC 3000 AXP 600, 800), IBM RS/6000, Sun, HP 735 etc. For standalone number crunching, Dec Alpha is best. Depending on your budget and computation needs, but also dependent of the software you will be running, you may be interested in cluster performance which is a different story. For graphics, SGI is far and away the best, not necessarily because of their graphics environment (and its performance) but because it has the greatest number of tuned applications. mrigank> 2. How are they score in mrigank> a)Number Crunching? b) Graphics Hardware? c) Graphics Software? See above. If you're writing your own software, I can give you more details. mrigank> 3. In case of AXP, is it which graphics option is better, PXG, mrigank> Kubota, any other. Is it worth spending money in Kubota (More mrigank> than Half the price of DEC 3000 AXP 600) This depends greatly on the applications you will be runing and how well they've been tuned for the different graphics environments. Run a benchmark. If you're writing you're own software, write a benchmark and run it. mrigank> 4. What is the price performance ratio, how much RAM generally mrigank> needed and diskspace. Depends on application. mrigank> 5. What all support OpenGL now? Careful here. If it's just OpenGL, then DEC has support now. BUT many of the older applications use features of GL which were not included in the definition of OpenGl but were to be part of the compatibility set. In other words, YMMV. mrigank> 6. Which OS is better for Alpha OSF/1 or OpenVMS? Depends on application. mrigank> 8. Any Benchmarks ? There are a variety of sources of benchmark information. UNIX review periodically performs detailed comparisons of machines. They had at least one in depth review of Dec ALPHA in 1993 - but I can't remember which issue. These reviews are fairly comprehensive covering a variety of floating point, integer, windowing, graphics, disk and network performance (usually with comparisons to ostensibly equivalent machines). For SpecInt and SpecFP information, try the FAQ on comp.parallel (if that fails I can get you a copy). I have run a series of benchmarks of CHARMM dynamics simulations on a variety of machines - if interested let me know. Some of the vendors (both the hardware vendors and the commercial software vendors (MSI, BIOSYM etc) have detailed performance information, if you can get them to release it to you. hope this helps. Disclaimer: I was formerly general manager of MSI but have no current affiliation with any commercial hardare or software supplier for computational chemisty. RN ------------------------------------------------------------------------------- Robert J. Nagle Email: nagle@tammy.harvard.edu Department of Chemistry Phone: (617) 495-0787 Harvard, Cambridge Mass 02138 USA --------------------------------------------------------------------------- From: UUCP%"arne@escher.mbi.ucla.edu" 3-JAN-1994 00:48 My (biased) opinions are: >1. Which sysstem is better for this work, SGI(Indigo2, Challenge), > Alpha (DEC 3000 AXP 600, 800), IBM RS/6000, Sun, HP 735 etc. SGI is the clear leader for graphics, but alpha is the price perfoemance leader for number crunching. >2. How are they score in > a)Number Crunching? b) Graphics Hardware? c) Graphics Software? a) Price/Mflops is probably the cheapest AXP b) All should have something good enough. c) A lot of software will only run on SGI (for instance MIDAS/SCARECROW) 4. What is the price performance ratio, how much RAM generally needed and diskspace. > When I run MD (mainly rather small proteins) i Found that 32 MB is good enough on IBM but not on alpha, even with 64 MB I only get 50% of the CPU speed for a system of 8000 Atoms and a 14A cutoff running charmm. 6. Which OS is better for Alpha OSF/1 or OpenVMS? OSF 8. Any Benchmarks ? SpecFP/Spec Int should be available somewhere. arne --------------------------------------------------------------------------- From: UUCP%"landman@hal.physics.wayne.edu" 3-JAN-1994 00:50 I would be interested in the information you obtain about the best modelling platform Joe Landman landman@hal.physics.wayne.edu --------------------------------------------------------------------------- From: UUCP%"Jeffrey.Nauss@UC.Edu" 4-JAN-1994 00:21 While the Dec Alpha has better performance for number crunching than a comparable SGI computer, I doubt that you will find much in the way of molecular graphics software for the Alpha. Also, the graphics on an Alpha are not as good as with an SGI. In my opinion, if you want graphics and visualization of yuor data, SGI is the best choice. Jeff Nauss ************************************************************************ * Dr. Jeffrey L. Nauss * Telephone: 513-556-0148 * * Department of Chemistry * Fax: 513-556-9239 * * University of Cincinnati * e-mail: nauss@ucmodl.che.uc.edu * * Cincinnati, OH 45221-0172 * * ************************************************************************ ---------------------------------------------------------------------------