opengrid and ACE enabled for nscf
Hello,
I tried to use open_grid.x in combination with the recently-implemented feature of ACE enabled for nscf !1697 (merged). The ACE nscf works fine, but I incur in a segmentation fault error when I launch open_grid, with backtrace
#4 0x5635bdaec49e in __exx_MOD_exxinit
at /home/gorni/q-e-develop-05-2022/PW/src/exx.f90:588
#5 0x5635bdabd6d7 in open_grid
at /home/gorni/q-e-develop-05-2022/PP/src/open_grid.f90:137
#6 0x5635bdabd1be in main
at /home/gorni/q-e-develop-05-2022/PP/src/open_grid.f90:5
I tried to run open_grid without the nscf, right after an scf calculation, and I get the same error with identical backtrace, so I wonder whether open_grid got somehow broken in the development version.
I attach input files and the norm-conserving pseudos I used for the calculations:
- scf + nscf + open_grid scf_nscf_opengrid.tgz
- scf + open_grid scf_opengrid.tgz
I used the development version (commit hash 11943fc3), compiled with intel 19.0.0, openmpi 4.0.1 and mkl 19.0.0 on a local cluster with Intel Xeon E5-2670 processors, but I found the same behaviour on another machine compiling with gfortran7.5.0, openmpi 2.1.1 and mkl 2020. In both cases procedure 2) works fine with QE v6.8.