seg fault runnig QE with Environ

[jerrypgreenberg]

Hi,

I attemped to build QE with Environ for a user on one of our clusters at SDSC (www.sdsc.edu). The cluster ("expanse") has AMD (Rome) processors and is running Rocky 8.

My build environment was gcc/10.2.0, openmpi/4.1.3 and intel-mkl/2020.4.304 for both Environ and QE (which I built with cmake).

I buit Environ with configure, then I built QE with a reference to the Environ build:

cmake -DCMAKE_INSTALL_PREFIX:STRING=/home/jsun7/qe/qe-7.3.1 -DCMAKE_BUILD_TYPE:STRING=RelWithDebInfo -DCMAKE_INTERPROCEDURAL_OPTIMIZATION:BOOL=OFF -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON -DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=OFF -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=OFF -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_ELPA:BOOL=OFF -DQE_ENABLE_LIBXC:BOOL=OFF -DCMAKE_C_COMPILER:STRING=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openmpi-4.1.3-oq3qvsvt5mywjzy7xzrfeh6eebiujvbm/bin/mpicc -DCMAKE_Fortran_COMPILER:STRING=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openmpi-4.1.3-oq3qvsvt5mywjzy7xzrfeh6eebiujvbm/bin/mpif90 -DENVIRON_ROOT=/home/jsun7/qe/qe-7.3.1/Environ ..

For any input I get the same consistent error.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x15554b5fcb4f in ???
#1 0xa95431 in __class_iontype_MOD_set_iontype_id
at /home/jsun7/qe/qe-7.3.1/Environ/src/iontype.f90:572
#2 0xa94f1c in __class_iontype_MOD_init_environ_iontype
at /home/jsun7/qe/qe-7.3.1/Environ/src/iontype.f90:214
#3 0xa82516 in __class_ions_MOD_init_environ_ions
at /home/jsun7/qe/qe-7.3.1/Environ/src/ions.f90:245
#4 0xa88e58 in __class_environ_MOD_environ_init_physical
at /home/jsun7/qe/qe-7.3.1/Environ/src/main.f90:978
#5 0xa88cf5 in __class_environ_MOD_init_environ_base
at /home/jsun7/qe/qe-7.3.1/Environ/src/main.f90:234
#6 0x6aef1e in environ_base_module_MOD_init_environ_base
at /home/jsun7/qe/qe-7.3.1/Modules/environ_base_module.f90:122
#7 0x4580ad in init_run
at /home/jsun7/qe/qe-7.3.1/PW/src/init_run.f90:137
#8 0x4d48f1 in run_pwscf
at /home/jsun7/qe/qe-7.3.1/PW/src/run_pwscf.f90:160
#9 0x407cab in pwscf
at /home/jsun7/qe/qe-7.3.1/PW/src/pwscf.f90:85
#10 0x4079ec in main
at /home/jsun7/qe/qe-7.3.1/PW/src/pwscf.f90:40

Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.

---

mpirun noticed that process rank 0 with PID 398074 on node exp-9-56 exited on signal 11 (Segmentation fault).

~

Thanks,

Jerry

[jerrypgreenberg]

Sorry, forgot to mention:

qe version: 7.3.1
Environ version: 3.0

Jerry

[eric-read]

Sorry for the late response, I believe that the issue is that qe-7.3.1+ requires Environ v3.1+. I would suggest using the latest commit from the master branch.