Mikhail Nestoklon

Hi! Had same problem yesterday, the fix is to compile also single precision version of FFTW (add "--enable-single" whrn running configure) then link against both versions (in make.inc replace"-lfftw3" with "-lfftw3 -lfftw3f"). Did work for me. Sincerely yours Mikhail Nestoklon

Hi! Had same problem yesterday, the fix is to compile single precision version of FFTW (add "--enable-single") then link against both versions (in make.inc replace"-lfftw3" with "-lfftw3 -lfftw3f"). Did work for me. Mikhail Nestoklon

Dear Elio, there is also chance that you actually have a newer compiler, but you have to "enable" it by using command like "module load gcc-8" (or maybe you have intel compiler and should "module load intel", try "module avail" and check the results). For some cluster I have used this was the case: default gcc in the system was not the one recommended for real life. And it is pretty standard situation that MPI compilers are not enabled unless you explicitly say so. M.

Dear Elio, you seem to have very old gcc version. For me, with gcc 8.4.1 code compiles and works. M.

Dear Kay, thank you for the solution. OMP_STACKSIZE=256M did help. Now the case converges without any problem. Mikhail.

Yes, sure. When running this sequence with OMP_NUM_THREADS=1 I get a (correct) converged solution. When running OMP_NUM_THREADS=8 TB09 diverges. Moreover, I have tried to compare elk PBE and libxc PBE with different number of threads. Difference between elk PBE and libxc PBE (100 101 130) on the same case is within 4th digit. Difference between libxc PBE with 1 and 8 threads is within 9th digit. So, the problem occurs only for TB09.

I have the same issue (bug?) on: 1) 2x Xeon E5420/Ubuntu 18.04.5 LTS/gfortran 7.5.0 2) Core i7-2600/Ubuntu 21.04/gfortran 10.3.0. (to compile with gfortran 10.* the compiler flag "-fallow-argument-mismatch" should be added) I also tried libxc 5.1.0, same problem. Seems like gfortran-related issue.

I have the same issue (bug?) on: 1) 2 Xeon E5420/Ubuntu 18.04.5 LTS/gfortran 7.5.0 2) Core i7-2600/Ubuntu 21.04/gfortran 10.3.0. (to compile with gfortran 10. the compiler flag "-fallow-argument-mismatch" should be added) I also tried libxc 5.1.0, same problem. Seems like gfortran-related issue.