Subject: Summary of transfering software to PC

From: <[email-masked]>
Date: Mon, 25 Oct 1993 10:42:16 -0300

My original question is:

> 	Can one install a unix system like linux on a 486 and then run 
> quantum chemistry software like G92? 
> 	I thought so in principle but I am not sure.

It is interesting to see that there are quite a few people trying to do 
heavy stuff on PC. From their replies, I got the impression that you can run 
large applications on PC with unix but you need big memory(16MB), big disk 
space, and perhaps fast disk drives. Also you have to transfer the codes to 
C since there is no fortran compilor for Linux yet(There is a tool for that 
purpose though. See replies). Thank you all who responsed.

Following are the replies:

****************************************************
Jing-
	Yes, that is possible, but G92 will need huge resources when on a
UNIX based computer.  However, there is a PC version of G92 available, and
will use the PC in less demanding manner.
	Virtually,
	Edward Wolpert

> Would you please tell me how much resorce is needed? Do you know anyone
> who has done that kind of thing? I know G92 has a Window version, but my 
> friend does not want to pay. Besides, it needs too much memory(mim. 16MB). 
> I guess that is because Windows does not support virtual memeroy or paging.

Actually, the Window version needs less memory then G92/UNIX.  If you run it
with less memory available, then it will be very slow, and on a 486, it's bad
enough.  Too much paging can increase time from 200%-1000% easily.  I run
G90, and have gotten it to use 200MB for G90's temp and it's own paging.  The
computer that runs it has over 512MB of hardware memory, and I use between
16-30MB of it for my program.  To run G92, you need at _least_ 16 MB of
memory to get it going effectively, and 300MB of diskspace (minimum).
Virtual memory is bad on any personal computer since most read/write access
time is quite slow, causing the program to move at a crawl.  PC's were not
made to handle such calculations.  Even a 50Mhz 486 is too slow. 

I would imagin that for small molecules, with small basis sets, you can use
8MB of real memory.  You would save time and sweat if you upgraded the PC to
16MB (32MB if you can) and use g92 windows.  G92 (UNIX) compiling on Linux is
not a garentee.  Also, don't for get the Linux uses a lot of computer memory
and diskspace for itself.  See what other people say, but I don't suggest you
do this.
	Virtually,
	Edward Wolpert

Actually, the eariler versions (IMO) where not as well programed, so they ate
memory, and took a longer time to run then the latest.  Gaussian sent us a
newsletter that compared older versions of their program, and G92 is the
fastest.  I believe that if They could have writen the program for a PC five
years ago, they would have.  (Like mopac is found on almost any platform)  Ab
initio calculations are so huge though, so it is hard to see it be usefull on
a PC.  You might try to experiment with GAMES (I think it's public domain,
I'm not sure though since I don't use it) or eariler versions of HONDO to see
how well they can preform on your best PC platform.  (Hondo should compile
alright on any ANSI C compiler, but may need 'fixing') I've never tried it,
but it seems like a week's worth of work to me.
	Virtually,
	Edward Wolpert

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                  Nikita Matsunaga
                  Wilhelm Hall #402
                  Department of Chemistry         (515)-294-9925
                  Iowa State University           (515)-294-5204 fax
                  Ames, IA  50011-3111
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Jing,

     The biggest problem with Linux is that there is no 
fortran available.  A rumor has it that GNU is in the 
process of releasing one.  So, as it is one has to use
"FtoC" program to convert fortran to C, which could be
a pain.

     I cannot speak for Gaussian 92, but our code, GAMESS,
would be able to run on Linux.  A friend of mine has put 
Linux on a 486 machine, and has converted a part of GAMESS,
relatively minor, to be able to have a smooth conversion 
with "ftoc" program available at AT&T Bell Lab.  He told 
me that he's been running for a year and had no problem 
yet so far.  Obviously, the hardest part is to run ftoc 
program to convert GAMESS into C program.

     If you are interested let me know.  And, if you or
your friend is interested in obtaining GAMESS, which is
a program with no charge, please contact Mike Schmidt,
[email-masked].

                           Nikita

Jing,

      I finally found the configuration that my friend, John Montgomery
of United Technologies Research Center, suggested.  A suitable machine
for running GAMESS will have

  1) 486DX, minimum 8Mb memory, 16Mb better
  2) IDE disk drive, 200 Mb or larger (some SCSI controllers
     will work but installation is easier with IDE drives)
  3) ET4000 video card and mutifrequency monitor, if you want
     to run graphics package supplied with GAMESS.  They, i.e.
     molecular plot, plotting orbitals, electrostatic potential,
     etc., run under X.

      Thus far, I've installed Linux on a 486 machine from
Gateway.  It was relatively painless, and will be installing
X and GAMESS, whenever I find some time.

                                   Nikita

********************************************************************

  Jing,

   We have not tried such a configuration but I am not confident that it would
work.  The requirements on the Fortran compiler are quite large and the 
interfacbetween C and Fortran is quite often tricky.

   Your friend can ask more detailed questions on [email-masked].

Doug Fox
Director of Technical Support
[email-masked]

*************************************************************************
Hello:
	Sure you can, we have ported GAMESS to FreeBSD and it runs
without problems. For a better performance I would sugest your friend
setup a PC with: 486 50 MHz, 16 M ram (minimum), SCSI disks.
	Regards
Pedro

*********************************************************************************

Yes, he could/ He must (?) compile his program for Linux enviroment and 
alll go on!. I am currently involwed with MOPAC 6.0 for Linux. If I or 
my friends find something interesting I wikk send a message to 
Computational Chemistry list.
Wojciech Galazka
From: Wojciech Galazka <[email-masked]>
  
  Here's my answer to your questions:
* I have neither MOPAC 6.0 nor any other ab initio (generally 
quantum) program in C. I have some ones but all they are in FORTRAN.
Explanation of this situation is simply:
  - many good numeric libs and algoritms are still in FORTRAN,
  - FORTRAN is a too primitive language to do something wrong instead of C,
  - almost all quantum chemists still write in FORTRAN.

  I was told it was possible to convert FORTRAN files to C using f2c 
program from anonymous ftp at [email-masked] (password: netlib), but 
I/O routines in FORTRAN sources seemed to cause problems during translation.
The f2c is available in source codes so you may test it yourself.

* I heard there will be gnu (GNU ?) FORTRAN compiler available, this will 
be the best solution for FORTRAN codes of quantum programs.

* I had to uninstall my Linux from my 386DX 33MHz 8MB RAM IDE 250MB HDD , 
but it worked. I think for large programs such as MOPAC it is neccessary 
to have at least 8MB RAM, fast 486 33MHz machine and at least 50MB (fifty) 
free disk space to get results in reasonable time. This configuration 
should be enough for MOPAC with 100 heave and 100 light atoms.

* I did not test Linux with SCSI drivers. Look for Linux FAQ for more 
information.
  
   Hope this help.

////////////////////////////////////////////////////////////
//                                                        //
//  Wojciech Galazka                                      //       
//  Computer Center                                       //
//  Chemistry Department,  University of Warsaw           //
//  Pasteura 1, 02-093 Warsaw, Poland                     //
//                                                        //
//   [email-masked]                      //
////////////////////////////////////////////////////////////

***************************************************************

From: [email-masked] (Michael Frisch)
Subject: RE: Q: 486+unix+g92 works?
In-reply-to: uunet!ac.dal.ca!JKONG, Mon, 18 Oct 1993 12:23:01 -0300
    
A version of Gaussian 92 is available which runs on 486 systems under
Microsoft Windows.  Contact [email-masked] for details.

Making the unix workstation version of G92 run under linux is
conceivable but would probably be a fair amount of work, which no one
has attempted yet.

Mike Frisch
-------
**************************************************************
From: MA NGAI LING <[email-masked]>

I don't think it is legal to port G92 to 486 if there is nothing available
right now.  If he doesn't want to use Windows, I don't think there is one
yet.  However, has he considered using GAMESS?  GAMESS is free and you may
be able to port it to Linux.

Ida
-- 

*****************************************************

From: Andreas Windemuth <[email-masked]>

> Can one install a unix system like linux on a 486 and then run 

> quantum chemistry software like G92? 

> I thought so in principle but I am not sure.

I have a 586-PC from ALR that I run NEXTSTEP on. I have run
molecular dynamics at 2-3 times the speed of an SGI 220 GTX.
You need either "f2c" or a third party fortran compiler (Absoft
sells one for NEXTSTEP) to run chemistry software. I have
never had trouble using f2c (which is free) to run fortran code
on unix (NeXT) machines. For example, X-plor was successfully
compiled this way on a NeXT some time ago.

I am very happy with the ALR/NEXTSTEP combination, I get
2/3 the computing power of an SGI Indigo 2 for a small fraction
of the price ($6000). And NEXTSTEP is a great general
productivity environment.

Andreas Windemuth

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