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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
51 stars 24 forks source link

Core dump with omp reduction (GCC 11.2) #12

Closed bhourahine closed 2 years ago

bhourahine commented 2 years ago

OMP vector reduction(s) in ncoord.f90 ncoord_dexp() causes a seg fault for larger problems. s-dftd2 0.5.1 tested via DFTB+ main (input in https://gist.github.com/bhourahine/50fe58099d434919a452390ae6694259 ).

awvwgk commented 2 years ago

Pushed a potential fix with 4c6c7825ba25288d62047a1ecf8edaccecd7061a, a first test without increased OMP_STACKSIZE or ulimit -s unlimited looks promising like it is resolving the issue.

``` ❯ fpm run --profile release --flag -fopenmp -- struc.gen --bj pbe --grad ----------------------------------- s i m p l e D F T - D 3 v0.5.1 ----------------------------------- Rational (Becke-Johnson) damping: pbe-D3(BJ) --------------------- s6 1.0000 s8 0.7875 s9 0.0000 a1 0.4289 a2 4.4407 alp 14.0000 -------------------- Dispersion energy: -9.1258358968676E+00 Eh Gradient norm: 4.9648587963024E-02 Eh/a0 -------------------------------------------------- # Z dE/dx dE/dy dE/dz -------------------------------------------------- 1 74 W 5.180E-17 -2.309E-17 -1.287E-18 2 34 Se 4.068E-17 1.316E-16 2.340E-03 3 34 Se 2.147E-17 3.148E-17 -2.340E-03 4 74 W 9.547E-18 2.134E-17 4.779E-18 5 34 Se 9.694E-17 1.051E-16 2.340E-03 6 34 Se 5.825E-17 1.054E-16 -2.340E-03 7 74 W 4.815E-18 4.231E-17 6.260E-18 8 34 Se 9.600E-17 3.501E-17 2.340E-03 9 34 Se 1.148E-16 6.900E-17 -2.340E-03 10 74 W -3.829E-17 -1.589E-17 1.520E-19 11 34 Se 9.574E-17 -3.425E-17 2.340E-03 12 34 Se 3.723E-17 6.621E-17 -2.340E-03 13 74 W -1.498E-17 -2.187E-17 -8.798E-18 14 34 Se 2.181E-17 1.025E-16 2.340E-03 15 34 Se -1.711E-17 -2.990E-17 -2.340E-03 16 74 W -1.478E-17 3.327E-17 2.441E-19 17 34 Se 2.083E-17 3.369E-17 2.340E-03 18 34 Se 2.036E-17 -3.208E-17 -2.340E-03 19 74 W -7.182E-17 2.935E-17 1.236E-17 20 34 Se -6.042E-18 -6.643E-17 2.340E-03 21 34 Se 5.128E-17 -3.208E-17 -2.340E-03 22 74 W -2.543E-17 -4.738E-17 1.096E-17 23 34 Se 1.628E-17 -1.034E-16 2.340E-03 24 34 Se 7.368E-17 -2.662E-18 -2.340E-03 25 74 W -8.568E-18 -5.804E-17 4.628E-19 26 34 Se 2.490E-19 -5.072E-18 2.340E-03 27 34 Se -1.229E-19 -4.190E-18 -2.340E-03 28 74 W -8.550E-17 -2.387E-17 3.524E-18 29 34 Se -4.367E-19 6.835E-17 2.340E-03 30 34 Se -5.878E-17 -3.039E-17 -2.340E-03 31 74 W -3.108E-17 -4.943E-17 3.611E-18 32 34 Se 1.865E-17 -3.612E-17 2.340E-03 33 34 Se -1.168E-16 -2.070E-18 -2.340E-03 34 74 W -5.947E-17 3.107E-17 -2.589E-18 35 34 Se -2.309E-17 -2.852E-17 2.340E-03 36 34 Se -1.196E-16 6.161E-18 -2.340E-03 37 74 W -2.212E-17 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-3.774E-17 -2.340E-03 670 74 W 3.166E-17 -8.732E-18 -1.536E-17 671 34 Se 6.385E-17 -3.688E-17 2.340E-03 672 34 Se -3.250E-17 -6.985E-17 -2.340E-03 673 74 W -9.760E-18 -1.586E-17 -9.124E-18 674 34 Se -1.765E-17 -3.339E-17 2.340E-03 675 34 Se -7.546E-17 -6.675E-17 -2.340E-03 -------------------------------------------------- Virial: -------------------------------------------------- component x y z -------------------------------------------------- x 9.443E+00 1.422E-16 -3.965E-16 y 1.214E-17 9.443E+00 6.941E-16 z -4.121E-16 7.082E-16 3.174E+00 -------------------------------------------------- [Info] Dispersion energy written to .EDISP [Info] Dispersion results written to 'dftd3.txt' ```