Some months ago jkshin@radon.sait.samsung.co.kr asked the net:
>   I am now trying to do first-principles Molecular Dynamics
> Simulations(R. Car, M. Parrinello, Phys. Rev. Lett.,55,2471(1985))
> involved some metallic system, but I don't have enough time to program
> the whole. So could anyone provide me some template code for it or
> give me a hint so that I can find that pgm.
> Any kinds of answer will be so much helpful to me.
 
We, Computational Physics Working Group of "Computer Aided Materials and
Molecular Design" Forum, have donated a Car-Parrinello MD program
"CAMP Atami" to JCPE, hoping this may be useful for the people
in computational physics/chemistry world.
 
"CAMP Atami" is now available from JCPE.
Please contact to JCPE (not to me!) to purchase the program.
Programing Language is FORTRAN77.
It is working on various UNIX machines, SUN, IRIS, NEWS, IBM, TITAN,
HP, ALLIANT, CRAY, SX etc.
 
        Program No.:  P089
        Program Name: CAMP Atami (ver.1.0)
        Medium :      3.5" 2DD DOS format.
                      (tar + compress + uuencoded)
        Fee :         2,500 yen. ($1 \approx 100 yen)
                      Including (Japanese, sorry) Manual.
 
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.
 
 
Enjoy!
 
|  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:     mm02191@murata.co.jp      |
 
Dear Dr. Mercier:
 
> like to know how long the manual is since we would have to have it
> translated, a potentially expensive process.  Could you tell us a
 
... uuhm, this has very severe linguistic problem ...
 
Before talking about the manual, please note that developing the CAMP Atami
code had been done on volunteer bases, even if it is sold from JCPE.
Fee of the program is only a shipping cost.
 
 
"Japanese Manual of CAMP Atami" is 74 pages long.
 ^^^^^^^^
Contents:
    preface and copyright notice
 1. Outline of the program  .............  1
 2. Theoretical bases ...................  3
 3. Formats of input files ..............  9
 4. Formats of output files ............. 11
 5. Some results of calculations ........ 13
      Si, GaAs, metallic Al, Cu (crystal)
      H2O, SiH4, CH4, H2,       (molecule)
      poly Acetylene.           (macro molecule)
 6. Structure of the Code ............... 38
      minute description of the codes.
 7. References .......................... 62
 Appendix
    1. History of CAMP Atami ............ 65
    2. Mailing list on "CAMP" ........... 71
 
Yes, English translation of the manual is one of the our main concerns
of these days. We surely plan to do it. However it will take, I suppose,
half a year or so to translate the whole manual. It becomes too large
to handle at a time.
 
These may help You:
 A. A file containing compiling instructions are attached to the file set
    in English.
 B. A sample input file is also attached.
 C. Descriptions of the output files may not be provided in English.
    I will be able to tell you about them in that cases.
 D. Mailing list which devoted only on CAMP Atami will start soon.
    This mailing list will be set on some BBS in Japan, but you can sent
    and read mails via Inter-net Mail system without registration to the BBS.
    You may contact to the developers through the list.
    Address of the list is written on the manual.
 
Any comments and questions on manual as well as on CAMP are appreciated.
Please feel free to resent this message to others.
 
 
|  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:     mm02191@murata.co.jp      |
 
 
>> A Car-Parrinello[1] MD program "CAMP Atami" is available from JCPE[2].
>> Please contact to JCPE to purchase the program.
>> Programing Language is FORTRAN77.
>> It is working on various UNIX machines, SUN, IRIS, NEWS, IBM, TITAN,
>> HP, ALLIANT, CRAY, SX etc.
>>
>>      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.
>>
>> 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.
 
     [1] R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2417 (1985).
 
     [2] JCPE ("Japanese Chemical Program Exchange") is a Japanese
         Organization like QCPE.
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:     mm02191@murata.co.jp      |