Regtest Segfaults with PSMP Intel ONEAPI 2021.3.0

Tat

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Oct 29, 2021, 12:11:22 PM10/29/21

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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'

li_chain.out

C.out

dftd3src1.out

Krack Matthias (PSI)

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Nov 2, 2021, 9:08:29 AM11/2/21

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Hi Attila

Such unspecific segfaults can be caused by a stack size limit which is too small. “ulimit –s” will show the current limit using bash. You may try «ulimit –s unlimited», if the value is small.

Best

Matthias

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Tat

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Nov 3, 2021, 5:20:33 AM11/3/21

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Dear Matthias,

this indeed seems to have solved the problem, thank you!

Attila

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