[CP2K-user] [CP2K:16148] Regtest Segfaults with PSMP Intel ONEAPI 2021.3.0

[Tat]

Dear all,
after compiling CP2K 8.2 with Intel ONEAPI (mpiifort, MKL, OpenMP, Intel 
MPI) v. 2021.3.0 I am getting Segfaults for some (57) regression tests. A 
debug build (-DBG=1) of CP2K with this compiler (uses the command line 
quoted below) produces the attached sample outputs. 

(Libraries are elpa-2021.05.002; libint-v2.6.0-cp2k-lmax-7; libxc-5.1.5; 
plumed-2.7.2; libxsmm-1.16.3. The machine is a Linux box with 2x16-core 
Intel Xeon Silver 4216 CPUs with HT, 128GB RAM, kernel v. 4.19.0-14.)

Is this a known problem? Can you suggest me how to fix the build? 

Thank you in advance,

Attila

                        
--------------------------------------------------------
                        Smear method:                                
FERMI_DIRAC
                        Electronic temperature [K]:                        
293.0
                        Electronic temperature [a.u.]:                  
9.28E-04
                        Accuracy threshold:                            
 1.00E-10
                        
--------------------------------------------------------
                        No outer SCF
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source  
           
cp2k.psmp          000000001D10E51A  Unknown               Unknown  Unknown
libpthread-2.28.s  00007F4D1C7C2730  Unknown               Unknown  Unknown
cp2k.psmp          000000000594444C  cp_array_sort_mp_          44  
cp_array_sort.F
cp2k.psmp          00000000056AEFC3  pw_grids_mp_pw_gr        1804  
pw_grids.F
cp2k.psmp          000000000569A63B  pw_grids_mp_pw_gr         614  
pw_grids.F
cp2k.psmp          0000000005699C36  pw_grids_mp_pw_gr         422  
pw_grids.F
cp2k.psmp          000000000178F578  pw_env_methods_mp         403  
pw_env_methods.F
cp2k.psmp          0000000001900B39  qs_environment_me         250  
qs_environment_methods.F
cp2k.psmp          00000000018FEBCC  qs_environment_me         159  
qs_environment_methods.F
cp2k.psmp          00000000018FA8A8  qs_environment_mp        1596  
qs_environment.F
cp2k.psmp          00000000018DF729  qs_environment_mp         370  
qs_environment.F
cp2k.psmp          0000000001237861  f77_interface_mp_         789  
f77_interface.F
cp2k.psmp          00000000008D46C3  cp2k_runs_mp_cp2k         298  
cp2k_runs.F
cp2k.psmp          00000000008DD962  cp2k_runs_mp_run_         990  
cp2k_runs.F
cp2k.psmp          00000000008D37AD  MAIN__                    357  cp2k.F
cp2k.psmp          00000000008CF422  Unknown               Unknown  Unknown
libc-2.28.so       00007F4D1A72F09B  __libc_start_main     Unknown  Unknown
cp2k.psmp          00000000008CF32A  Unknown               Unknown  Unknown

*mpiifort -c -g -debug -free -fpp -threads -traceback -qopenmp -O0 -xHost 
-qopt-zmm-usage=low -D__NO_IPI_DRIVER -D__parallel -D__SCALAPACK 
-D__MPI_VERSION=3 -D__INTEL -D__LIBINT -D__MAX_CONTR=4 -D__LIBXC 
-D__PLUMED2 -D__ELPA -D__MKL -D__FFTW3 
-I/home/tat/cp2k-8.2/obj/Linux-x86-64-intelx/psmp/exts/dbcsr 
-I/home/tat/libint/intel-skx/include -I/home/tat/libxc/intel-skx/include 
-I/home/tat/elpa/intel-skx-omp/include/elpa_openmp-2021.05.002/elpa/ 
-I/home/tat/elpa/intel-skx-omp/include/elpa_openmp-2021.05.002/elpa/../modules 
-I/opt/intel/oneapi/mkl/2021.3.0/include 
-I/opt/intel/oneapi/mkl/2021.3.0/include/fftw -diag-disable 
8290,8291,10010,10212,10411,11060 
-D__COMPILE_ARCH="\"Linux-x86-64-intelx\"" -D__COMPILE_DATE="\"Fri 29 Oct 
2021 02:37:05 PM CEST\"" -D__COMPILE_HOST="\"charon12\"" 
-D__COMPILE_REVISION="\"git:310b7ab\"" 
-D__DATA_DIR="\"/home/tat/cp2k-8.2/data\"" 
-D__SHORT_FILE__="\"tmc/tmc_master.F\"" -I'/home/tat/cp2k-8.2/src/tmc/' 
-I'/home/tat/cp2k-8.2/obj/Linux-x86-64-intelx/psmp/exts/dbcsr'*

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