[CPMD-list] compile for myrinet

eric hu erichu_linux at yahoo.com
Thu Aug 8 19:11:12 CEST 2002


Hi, I tried to compile CPMD 3.5 for myrinet mpich. The
job stops after reading all the input info and
starting to broadcast into each processor. I wonder if
anyone has met similar situation or the code needed to
be modified for myrinet. Thanks!

Eric

    |    Pseudopotential Report     Thu Nov 30
13:19:26 1995   |
   
------------------------------------------------------------
    |  Atomic Symbol                   :   O          
        |
    |  Atomic Number                   :   8          
        |
    |  Number of core states           :   1          
        |
    |  Number of valence states        :   2          
        |
    |  Exchange-Correlation Functional :              
        |
    |     Slater exchange :   .6667                   
        |
    |     LDA correlation : Lee-Yang-Parr             
        |
    |     Exchange GC     : Becke (1988)              
        |
    |     Correlation GC  : Lee-Yang-Parr             
        |
    |  Electron Configuration :   N   L  Occupation   
        |
    |                             1   S    2.0000     
        |
    |                             2   S    2.0000     
        |
    |                             2   P    4.0000     
        |
    |  Full Potential Total Energy   -75.023693       
        |
    |  Trouiller-Martins normconserving PP            
        |
    |     n    l        rc       energy               
        |
    |     2    S    1.0500      -.87404               
        |
    |     2    P    1.0500      -.33186               
        |
    |     3    D    1.0500      -.33186               
        |
    |  Number of Mesh Points :   631                  
        |
    |  Pseudoatom Total Energy  -15.775323            
        |
   
============================================================


****************************************************************
 *   ATOM       MASS   RAGGIO NLCC             
PSEUDOPOTENTIAL *
 *      H     1.0080   1.2000   NO                  S 
   LOCAL *
 *      C    12.0112   1.2000   NO    KLEINMAN      S 
NONLOCAL *
 *                                                  P 
   LOCAL *
 *      O    15.9994   1.2000   NO    KLEINMAN      S 
NONLOCAL *
 *                                                  P 
   LOCAL *

****************************************************************
(stops here in the queue)

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