Open stigrj opened 3 months ago
@gitpeterwind I see you have written this comment in MRCPP/src/utils/ComplexFunction.cpp
:
//For some unknown reason the h2_mag_lda test sometimes fails when schedule(dynamic) is chosen
I have traced a failing test li_pol_lda
to the same OMP loop, even with schedule(static)
, so there seems to be some issue here.
The issue appears when compiling with pure OMP, no MPI, and is randomly triggered when running the test case as is, but seems to always trigger if I change world_prec
from 1e-3 to 1e-2.
There seems to be an obvious bug: the line 1804:
Sreal(orbVecBra[i], orbVecKet[j]) += S_temp(i, j);
should be replaced in the same way as is done for the real case (20 lines higher):
// must ensure that threads are not competing
double &Srealij = Sreal(orbVecBra[i], orbVecKet[j]);
double &Stempij = S_temp(i, j);
#pragma omp atomic
Srealij += Stempij;
If you have a setup where you can test this easily, that would be nice (even push a fix?)
Yes, I will test it later 🙂
Hmm, but I'm now running in the if (serial)
branch where the omp atomic
is already added :thinking: But for some reason I'm not able to trigger the error anymore, even without changing the code... Need to look closer tomorrow.
I remember having some issues with the +=
operator in Eigen before, though.
Sorry, I read wrongly the if-else block. So my previous comment was meaningless. It is difficult with these non-reproducible bugs. But I cannot see another unsafe part than that +=. We can put that in a safer way, but I cannot do that now.
Random segfault in
Projecting occupied space
in response SCF test