I meet a trouble in compiling OpenMP version of cp2k.

nadler rod... at gmx.ch
Sat Dec 17 12:29:05 CET 2011


Hello Zhu,
I had this issue once and I applied the following (which Urban suggested to 
me):

[...]

in the variables declaration of this subroutine (~line 1376)add a
variable
    INTEGER :: tmp_size

change the two lines (~line 1473):
    !$OMP ATOMIC
    new_nze = new_nze + wm%datasize
to three lines:
    tmp_size = wm%datasize
    !$OMP ATOMIC
    new_nze = new_nze + tmp_size

[...]

I don't remember the name of the subroutine, just grep for new_nze in cp2k/src. Hope it helps.


Cheers,

Roger

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