Subject: Additional informations on CAMP Atami (ver.1.0)

From: <[email-masked]>
Date: Thu, 14 Apr 94 17:28:13 +1000

Dear Netters:

I announced the release of a Car-Parrinello MD program "CAMP Atami"
to the net on April 5th.
>From that time I had received many emails which are questioning
what CAMP dose or what is the cost for it in US dollar.

Here I will describe them:

1. What is CAMP or Car-Parrinello MD.

   CAMP Atami is a program for an ab initio molecular dynamics,
   employing the algorithm suggested by R. Car and M. Parrinello[1,2].
   CAMP is a rather straightforward implementation of their algorithm.

   Their algorithm is based on norm conserving pseudo potential band
   calculations. Pseudo-potential parameters of Bachelet-Hamann-Schl\"uter[3]
   are used in this program. Basis functions are plane waves only
   and a cyclic boundary conditions are imposed. 

   The program first relaxes electrons to SCF state.
   Then, it begins MD steps according to calculated
   Faynmann forces. In MD steps, geometries of atoms
   and electronic structures are relaxed at the same time.
   So, you can perform ab initio MD calculations within
   pseudo potential frame work.

   Atoms are moved actually on a CP potential surface,
   however you can be close to BO potential surface by
   selecting time slices and a fictitious mass of electron.

   The Car-Parrinello algorithm is very lighter than MO based
   ab initio MD methods by tens of magnitude. However it still needs
   huge computer resources, CPU speed and memories.
   I think it is impossible to perform *meaningful* MD calculations
   on currently available computers, even if they are massively parallel
   computers. But it can be used for simulated annealing calculations
   to get to unknown grand state geometries of your target at certain
   conditions.

   These values are obtained from the program at each time step.
     1. electronic eigen values.
     2. total energy and its sources.
        (kinetic energy, hartree, exchange-correlation ...)
     3. geometry(coordinates of each atom).
     4. velocity.
     ... etc.

   [1] R. Car and M. Parrinello, Phys Rev. Lett. 55, 2417 (1985).
   [2] R. Car and M. Parrinello, NATO ASI SerB 186, 455 (1989).
   [3] G. B. Bachelet, D. R. Hamann and M. Schl\"uter,
        Phys. Rev. B 26, 4199 (1982).

2. Who made CAMP.

   CAMP was made by voluntary works of the members of
   Computational Physics Working group of CAMM (Computer
   Aided Material and Molecular design) Forum.
   CAMM Forum is consist of scientists and researchers
   from different companies.

   Please note that CAMM Forum, JCPE(distributer, see below)
   and my company are different and have no relations among them.

3. How to obtain CAMP.

   CAMP was first developed for our (members of CAMM Forum)
   internal use. However we decided to open the code for
   anyone who is interested in it.

   We selected JCPE as a distributer of the CAMP and *donated*
   the code to it. JCPE is a Japanese Institute for program exchange
   like QCPE. They are working at voluntary bases also.

   Please contact to JCPE to obtain CAMP.
   (Please do not send order to me.)

	Program No.:  P089
	Program Name: CAMP Atami (ver.1.0)
	Medium :      3.5" 2DD MS-DOS format.
		      (tar + compress + uuencoded)
	Fee :         2,500 yen. Including (Japanese) Manual.
                      (about $25, 100 yen is approximately $1.)

   Purchasing information from JCPE Newsletter:
|    JCPE:
|	JCPE Office, c/o Japan Association for International Chemical
|	Information(JAICI), Nakai Bldg., 6-25-4 Honkomagome, Bunkyo-ku,
|	Tokyo 113 JAPAN
|
|	Tel: +81-3-5978-3622
|	Fax: +81-3-5978-3600
|
|2. Purchase
|	Catalog is included in every issue of JCPE Newsletter. Specify
|	number and title of the program and include fee in international
|	money order or any other exchangeable note to the above address.
|	We send programs only in the same type of medium as received
|	from the author.  One does not have to be a member of JCPE
|	when placing the order of purchase.

   It may be not convenient for the people
   outside Japan, but we do not have alternative means.

   As far as I know, there is no extra charge for shipping outside Japan.
   They will not receive credit card. They prefer to receive the fee
   in yen (not US dollar). 
   You need not to send a diskette to JCPE.

   A facsimile may be a most convenient way to contact with them.
   They do not have connection to the net.
   I do not have any means to ascertain your order if the response of
   JCPE is too late.

4. What we wish.

   We opened the code of CAMP hoping it may convenient for the people
   in computational physics/chemistry world.

   We would like to improve the code more efficient and
   more powerful. Some works for next version are already under way.
   So, we would like to ask you to share your experience on CAMP
   with us.
   We open a mailing list on CAMP. Please join our mailing list when
   you obtain CAMP. Address is written on the Manual.

I hope this may help.

best regards,

|  K. Nishida               |   Tenjin, Nagaokakyo, Kyoto 617 JAPAN  | 
|  research engineer        |   phone:     +81-75-951-9111           |
|  Research & Develop Div.  |   facsimile: +81-75-956-6259	     |
|  Murata Mfg., Co. Ltd.    |   JUNET:     [email-masked]	     |