[Pw_forum] error in mp module

Sergey Lisenkov proffess at yandex.ru
Tue Jan 18 08:41:54 CET 2005


Dear PWscf users and authors,

I got an erro during execution of new version of Espresso (2.1.2):

.....

  Total force =     0.050674     Total SCF correction =     0.005660

     number of scf cycles    =   2
     number of bfgs steps    =   1

     energy old              =    -660.7009547715 ryd
     energy new              =    -660.7247633846 ryd

     CASE: energy_new < energy_old

     Wolfe conditions not satisfied

     new trust radius        =       0.0934728265 bohr

     new conv_thr            =       0.0000100000


ATOMIC_POSITIONS (angstrom)
C        3.517092396   0.000001129   0.109650779
C        1.662763925   0.000000477  -3.097028018
C       -0.187428426   0.000001074   0.107624208
Ge       1.662020948  -0.000001583   0.668497323
Ge       3.069187545  -0.000000387  -1.774391116
Ge       0.254233611  -0.000000708  -1.775223179



     NEW-OLD atomic charge density approx. for the potential
*** error in Message Passing (mp) module ***
*** error code:  8912

Does it problem of MPI environment or the code?

 Many thanks,
   Sergey



More information about the Pw_forum mailing list