[CPMD-list] about test run

Haibin Su hbsu at sun2.bnl.gov
Sun Jul 7 16:45:00 CEST 2002


Dear CPMD developers,

The platform here is PC-PGI, and the compilor is chosen as
pgf77. There is no reported errors during compiling.
Then I tried one test run, the following message is found in the output
file.

Will you please tell me your opinion on this ?
Thank you very much!
Haibin

from output
 INITIALIZATION TIME:                                0.67 SECONDS
 ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS   31408 kBYTES ***
 ZHRWF| RESTART FILE NOT FOUND:                         ./RESTART
$
 PROGRAM STOPS IN SUBROUTINE ZHRWF|  FILE NOT FOUND

input file
&SYSTEM
    SYMMETRY
     1
    CELL
    15.0   1.0   1.0      0.0 0.0 0.0
    CUTOFF
     70.
&END
&ATOMS
*O_SG_BLYP
   LMAX=P
    1
     0.       0.     0.
*H_SG_BLYP  KLEINMAN-BYLANDER
   LMAX=S
    2
      1.1299     1.4564     0.0000
      1.1299    -1.4564     0.0000
&END
&DFT
   NEWCODE
   FUNCTIONAL BLYP
&END
&CPMD
  OPTIMIZE GEOMETRY
  RESTART WAVEFUNCTION COORDINATES
&END






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