[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
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