MD NPT ensemble triggers BUG in symtk

Dear forum,

I am running MD calculations in the NPT ensemble, i.e. ionmov = 13 and optcell = 2.
My calculation crashes at the end of the first iteration in the MD calculation with the following message:

— !BUG
src_file: m_symtk.F90
src_line: 234
mpi_rank: 0
message: |
Attempting to invert real(8) 3x3 array
Infinity NaN NaN NaN Infinity NaN NaN NaN Infinity
==> determinant= NaN is zero.

In the following please see the abinit build info
tail_log.txt (3.1 KB)
:

DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-015
Smallest positive number: 0.22250739E-307
Largest representable number: 0.17976931E+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== Using MPI-2 specifications ====
MPI-IO support is ON
xmpi_tag_ub … 524287
xmpi_bsize_ch … 1
xmpi_bsize_int … 4
xmpi_bsize_sp … 4
xmpi_bsize_dp … 8
xmpi_bsize_spc … 8
xmpi_bsize_dpc … 16
xmpio_bsize_frm … 4
xmpi_address_kind … 8
xmpi_offset_kind … 8
MPI_WTICK … 3.448278281781549E-010

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

              CC_INTEL                   CXX_GNU                  FC_INTEL

             HAVE_DFTI HAVE_FC_ALLOCATABLE_DT...             HAVE_FC_ASYNC

HAVE_FC_COMMAND_ARGUMENT HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS

       HAVE_FC_CPUTIME             HAVE_FC_ETIME              HAVE_FC_EXIT

         HAVE_FC_FLUSH             HAVE_FC_GAMMA            HAVE_FC_GETENV

        HAVE_FC_GETPID   HAVE_FC_IEEE_ARITHMETIC   HAVE_FC_IEEE_EXCEPTIONS

         HAVE_FC_IOMSG     HAVE_FC_ISO_C_BINDING  HAVE_FC_ISO_FORTRAN_2008

    HAVE_FC_LONG_LINES        HAVE_FC_MOVE_ALLOC  HAVE_FC_ON_THE_FLY_SHAPE

       HAVE_FC_PRIVATE         HAVE_FC_PROTECTED           HAVE_FC_SHIFTLR

     HAVE_FC_STREAM_IO            HAVE_FC_SYSTEM               HAVE_GW_DPC

             HAVE_HDF5             HAVE_HDF5_MPI        HAVE_LIBPAW_ABINIT

          HAVE_LIBPSML      HAVE_LIBTETRA_ABINIT                HAVE_LIBXC

     HAVE_LINALG_AXPBY        HAVE_LINALG_GEMM3M         HAVE_LINALG_GEMMT

HAVE_LINALG_MKL_IMATCOPY HAVE_LINALG_MKL_OMATADD HAVE_LINALG_MKL_OMATCOPY

HAVE_LINALG_MKL_THREADS HAVE_LINALG_SCALAPACK HAVE_MPI

             HAVE_MPI2       HAVE_MPI_IALLGATHER       HAVE_MPI_IALLREDUCE

    HAVE_MPI_IALLTOALL       HAVE_MPI_IALLTOALLV           HAVE_MPI_IBCAST

     HAVE_MPI_IGATHERV        HAVE_MPI_INTEGER16               HAVE_MPI_IO

HAVE_MPI_TYPE_CREATE_S… HAVE_NETCDF HAVE_NETCDF_FORTRAN

HAVE_NETCDF_FORTRAN_MPI HAVE_NETCDF_MPI HAVE_OMP_COLLAPSE

           HAVE_OPENMP             HAVE_OS_LINUX         HAVE_TIMER_ABINIT

        HAVE_WANNIER90               HAVE_XMLF90                            

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 9.6.2
Build target : x86_64_linux_intel2021.4
Build date : 20221026

=== Compiler Suite ===
C compiler : intel2021.4
C++ compiler : gnu2021.4
Fortran compiler : intel2021.4
CFLAGS : -O2 -xHost -ftz -fp-speculation=safe -fp-model source -fopenmp -fPIC -mt_mpi
CXXFLAGS : -O2 -xHost -ftz -fp-speculation=safe -fp-model source -fopenmp -fPIC -mt_mpi
FCFLAGS : -O2 -xHost -ftz -fp-speculation=safe -fp-model source -fopenmp -fPI …
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : amd_epyc

=== Multicore ===
Parallel build : yes
Parallel I/O :
openMP support : yes
GPU support :

=== Connectors / Fallbacks ===
LINALG flavor : mkl
FFT flavor : dfti
HDF5 : yes
NetCDF : yes
NetCDF Fortran : yes
LibXC : yes
Wannier90 : yes

=== Experimental features ===
Exports :
GW double-precision : yes

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
— None —

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Some other possibly relevant flags about the input:

#Molecular Dynamics parameters
optcell 2
ecutsm 0.1
ionmov 13
ntime 1000
dtion 100
mdtemp 50 50
tsmear 50 K
nnos 3
qmass 3*10.0
bmass 10

#kpt info
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.0
ngkpt 3 3 1

#paral info
paral_kgb 1

#Exchange-correlation functional
ixc 11

I am looking forward your advice.
Thanks!
Bogdan