[CPMD-list] error in BO-PIMD

[qfzhang]

Hi,
  So sorry for that. It is very strange that when running BO-PIMD job,nothing is
 written to the output file since "force initialization", and nothing to the fil
e TRAJECTORY and ENERGY. But the job will not stop until the walltime limit, and
 no error message.But when specify PORCESSOR GROUP=1,no problem.when I use CP-PI
MD for calculations, no such problem. So I really don't know what's wrong with i
t.the output file is as below.
   ............
   ............
  ***  RINFORCE| SIZE OF THE PROGRAM IS   87564/2114724 kBYTES ***
 ***    FFTPRP| SIZE OF THE PROGRAM IS  355748/2381540 kBYTES ***
 ***   CLUSTER| SIZE OF THE PROGRAM IS  431692/2457396 kBYTES ***

 GENERATE ATOMIC BASIS SET
      H        SLATER ORBITALS
        1S        ALPHA=   1.0000      OCCUPATION= 1.00
 

 INITIALIZATION TIME:                                8.51 SECONDS

 ***   PI_MDPT| SIZE OF THE PROGRAM IS  434860/2570988 kBYTES ***
 RV30| WARNING! NO WAVEFUNCTION VELOCITIES
 RESTART INFORMATION READ ON FILE                   ./RESTART_1.1

 DEGREES OF FREEDOM FOR SYSTEM:                                 1
 
  QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP=1 :       6
  QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP>1 :       6
 ***     PHFAC| SIZE OF THE PROGRAM IS  538844/3633640 kBYTES ***
 ================================================================
 ==                     FORCES INITIALIZATION                  ==
 ================================================================
 EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
 

Axel Kohlmeyer д:

> On 6/7/07, qfzhang <qfzhang at aphy.iphy.ac.cn> wrote:
>> Hi,dear all!
>> I want to use BO-PIMD for some calculations, but when I do a small test 
>> of H
>> molecule, I find that it doesn\\'t work. But when I specified PROCESSOR 
>> GROUPS=1,
> 
> please note, that phrases like "it doesn\\'t work" will make it highly 
> unlikely
> that you get a useful response. your chances increase if you make it easy
> for people to help you. as for how, i suggest you have a closer look at:
> http://www.catb.org/~esr/faqs/smart-questions.html
> 
> cheers,
>   axel.
> 
>> it began to work and seemed no problem. What\\'s wrong with it, or it\\'s due
 
>> to my
>> own mistake?
>>    the input file is attached here.
>>     Best wishes
>>                                                  Qianfan Zhang
>>                                                   2007-06-08
>> 
>> 
>> 
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>> 
>> 
>> 
> 
> 
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>  Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.