CP2K regtest fails possibly due to DBCSR

[Growl1234]

When I run regtest of CP2K on a Rocky Linux 9 podman container (GCC version 11.5), some runtime failures happen which seems to be an issue about DBCSR:

------------------------------- Errors ---------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/opt/cp2k/regtesting/TEST-2026-04-23_05-52-17/LIBTEST/dbcsr/dbcsr_io_1.inp.out
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             32303604      32303604      32303604      32303604
 MEMORY| MemFree               3372184       3372184       3372184       3372184
 MEMORY| Buffers                327152        327152        327152        327152
 MEMORY| Cached               14626852      14626852      14626852      14626852
 MEMORY| Slab                  1678080       1678080       1678080       1678080
 MEMORY| SReclaimable          1232224       1232224       1232224       1232224
 MEMORY| MemLikelyFree        19558412      19558412      19558412      19558412


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 
 DBCSR| CPU Multiplication driver                                           XSMM (U)
 DBCSR| Multrec recursion limit                                              512 (U)
 DBCSR| Multiplication stack size                                           1000 (D)
 DBCSR| Maximum elements for images                                    UNLIMITED (U)
 DBCSR| Multiplicative factor virtual images                                   1 (U)
 DBCSR| Use multiplication densification                                       T (D)
 DBCSR| Multiplication size stacks                                             3 (U)
 DBCSR| Use memory pool for CPU allocation                                     F (U)
 DBCSR| Number of 3D layers                                               SINGLE (U)
 DBCSR| Use MPI memory allocation                                              F (U)
 DBCSR| Use RMA algorithm                                                      F (U)
 DBCSR| Use Communication thread                                               T (U)
 DBCSR| Communication thread load                                             87 (D)
 DBCSR| MPI: My process id                                                     0
 DBCSR| MPI: Number of processes                                               2
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00 (U)

 *******************************************************************************
 *                             PERFORMANCE TESTS                               *
 *******************************************************************************
Testing with sizes    340    340    340 min/max block sizes     5    16 transposed? F F
 checksums   273895.80225356179        273895.80225356179     
 difference norm   96.489041806061834     

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                            bug in binary io                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                       dbcsr_tests.F:282 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            3 dbcsr_run_tests
            2 lib_test
            1 CP2K
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
STOP 1


Runtime failure with code 1.

xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/opt/cp2k/regtesting/TEST-2026-04-23_05-52-17/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp.out
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4  0x1461a7cc8251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5  0x1461a7bf85d5 in sparse_multrec
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6  0x1461a7bf96e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7  0x1461a7caca5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8  0x14619adb8575 in ???
#9  0x1461a7cbd6e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10  0x1461a7bf47be in __dbcsr_mm_MOD_dbcsr_multiply_generic
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11  0x1461a7bfd9d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12  0x14619ff686b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
	at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13  0x14619e6ec052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
	at /opt/cp2k/src/ls_matrix_exp.F:119
#14  0x14619ff8f743 in purify_mcweeny_complex_nonorth
	at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15  0x14619ff96e18 in step_finalize
	at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16  0x14619ff96e18 in __rt_propagation_methods_MOD_propagation_step
	at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17  0x1461a03988b4 in __integrator_MOD_nve
	at /opt/cp2k/src/motion/integrator.F:530
#18  0x1461a05083bc in __velocity_verlet_control_MOD_velocity_verlet
	at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19  0x1461a042b4c7 in qs_mol_dyn_low
	at /opt/cp2k/src/motion/md_run.F:480
#20  0x1461a042ba09 in __md_run_MOD_qs_mol_dyn
	at /opt/cp2k/src/motion/md_run.F:150
#21  0x1461a072fa86 in cp2k_run
	at /opt/cp2k/src/start/cp2k_runs.F:365
#22  0x1461a0731485 in __cp2k_runs_MOD_run_input
	at /opt/cp2k/src/start/cp2k_runs.F:936
#23  0x404884 in cp2k
	at /opt/cp2k/src/start/cp2k.F:379
#24  0x404d4a in main
	at /opt/cp2k/src/start/cp2k.F:44
#0  0x14d2387948a0 in ???
#1  0x14d238793a45 in ???
#2  0x14d2362dfc2f in ???
#3  0x14d2433e4251 in dbcsr_mm_csr_multiply_low
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4  0x14d2433e4251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5  0x14d2433145d5 in sparse_multrec
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6  0x14d2433156e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7  0x14d2433c8a5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8  0x14d2364d4575 in ???
#9  0x14d2433d96e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10  0x14d2433107be in __dbcsr_mm_MOD_dbcsr_multiply_generic
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11  0x14d2433199d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12  0x14d23b6846b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
	at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13  0x14d239e08052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
	at /opt/cp2k/src/ls_matrix_exp.F:119
#14  0x14d23b6ab743 in purify_mcweeny_complex_nonorth
	at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15  0x14d23b6b2e18 in step_finalize
	at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16  0x14d23b6b2e18 in __rt_propagation_methods_MOD_propagation_step
	at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17  0x14d23bab48b4 in __integrator_MOD_nve
	at /opt/cp2k/src/motion/integrator.F:530
#18  0x14d23bc243bc in __velocity_verlet_control_MOD_velocity_verlet
	at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19  0x14d23bb474c7 in qs_mol_dyn_low
	at /opt/cp2k/src/motion/md_run.F:480
#20  0x14d23bb47a09 in __md_run_MOD_qs_mol_dyn
	at /opt/cp2k/src/motion/md_run.F:150
#21  0x14d23be4ba86 in cp2k_run
	at /opt/cp2k/src/start/cp2k_runs.F:365
#22  0x14d23be4d485 in __cp2k_runs_MOD_run_input
	at /opt/cp2k/src/start/cp2k_runs.F:936
#23  0x404884 in cp2k
	at /opt/cp2k/src/start/cp2k.F:379
#24  0x404d4a in main
	at /opt/cp2k/src/start/cp2k.F:44

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 25085 RUNNING AT 3a633f3df333
=   EXIT CODE: 136
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions


Runtime failure with code 136.
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
/opt/cp2k/regtesting/TEST-2026-04-23_05-52-17/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp.out
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4  0x154ba562b251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5  0x154ba555b5d5 in sparse_multrec
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6  0x154ba555c6e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7  0x154ba560fa5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8  0x154b9871b575 in ???
#9  0x154ba56206e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10  0x154ba55577be in __dbcsr_mm_MOD_dbcsr_multiply_generic
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11  0x154ba55609d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12  0x154b9d8cb6b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
	at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13  0x154b9c04f052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
	at /opt/cp2k/src/ls_matrix_exp.F:119
#14  0x154b9d8f2743 in purify_mcweeny_complex_nonorth
	at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15  0x154b9d8f9e18 in step_finalize
	at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16  0x154b9d8f9e18 in __rt_propagation_methods_MOD_propagation_step
	at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17  0x154b9dcfb8b4 in __integrator_MOD_nve
	at /opt/cp2k/src/motion/integrator.F:530
#18  0x154b9de6b3bc in __velocity_verlet_control_MOD_velocity_verlet
	at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19  0x154b9dd8e4c7 in qs_mol_dyn_low
	at /opt/cp2k/src/motion/md_run.F:480
#20  0x154b9dd8ea09 in __md_run_MOD_qs_mol_dyn
	at /opt/cp2k/src/motion/md_run.F:150
#21  0x154b9e092a86 in cp2k_run
	at /opt/cp2k/src/start/cp2k_runs.F:365
#22  0x154b9e094485 in __cp2k_runs_MOD_run_input
	at /opt/cp2k/src/start/cp2k_runs.F:936
#23  0x404884 in cp2k
	at /opt/cp2k/src/start/cp2k.F:379
#24  0x404d4a in main
	at /opt/cp2k/src/start/cp2k.F:44
#0  0x152b772ac8a0 in ???
#1  0x152b772aba45 in ???
#2  0x152b74df7c2f in ???
#3  0x152b81efc251 in dbcsr_mm_csr_multiply_low
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:276
#4  0x152b81efc251 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_csr.F:174
#5  0x152b81e2c5d5 in sparse_multrec
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:527
#6  0x152b81e2d6e1 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_multrec.F:318
#7  0x152b81ee0a5b in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.4
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1672
#8  0x152b74fec575 in ???
#9  0x152b81ef16e3 in __dbcsr_mm_cannon_MOD_multiply_cannon
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm_cannon.F:1661
#10  0x152b81e287be in __dbcsr_mm_MOD_dbcsr_multiply_generic
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_mm.F:909
#11  0x152b81e319d7 in __dbcsr_multiply_api_MOD_dbcsr_multiply_d
	at /opt/cp2k-toolchain/build/dbcsr-2.9.1/build-cpu/src/mm/dbcsr_multiply_api.F:96
#12  0x152b7a19c6b6 in __cp_dbcsr_api_MOD_dbcsr_multiply
	at /opt/cp2k/src/dbx/cp_dbcsr_api.F:1097
#13  0x152b78920052 in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3
	at /opt/cp2k/src/ls_matrix_exp.F:119
#14  0x152b7a1c3743 in purify_mcweeny_complex_nonorth
	at /opt/cp2k/src/emd/rt_propagation_methods.F:648
#15  0x152b7a1cae18 in step_finalize
	at /opt/cp2k/src/emd/rt_propagation_methods.F:333
#16  0x152b7a1cae18 in __rt_propagation_methods_MOD_propagation_step
	at /opt/cp2k/src/emd/rt_propagation_methods.F:265
#17  0x152b7a5cc8b4 in __integrator_MOD_nve
	at /opt/cp2k/src/motion/integrator.F:530
#18  0x152b7a73c3bc in __velocity_verlet_control_MOD_velocity_verlet
	at /opt/cp2k/src/motion/velocity_verlet_control.F:74
#19  0x152b7a65f4c7 in qs_mol_dyn_low
	at /opt/cp2k/src/motion/md_run.F:480
#20  0x152b7a65fa09 in __md_run_MOD_qs_mol_dyn
	at /opt/cp2k/src/motion/md_run.F:150
#21  0x152b7a963a86 in cp2k_run
	at /opt/cp2k/src/start/cp2k_runs.F:365
#22  0x152b7a965485 in __cp2k_runs_MOD_run_input
	at /opt/cp2k/src/start/cp2k_runs.F:936
#23  0x404884 in cp2k
	at /opt/cp2k/src/start/cp2k.F:379
#24  0x404d4a in main
	at /opt/cp2k/src/start/cp2k.F:44

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 25281 RUNNING AT 3a633f3df333
=   EXIT CODE: 136
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions


Runtime failure with code 136.

It happens at both Release and Debug build type. CP2K is built with a complete toolchain (Only GCC is from system).

[alazzaro]

This is a strange error, but why should it be only specific to that system? From the error, it seems an IO problem related to MPI. I'm not sure this is an error on the DBCSR side, rather an error on the MPI...

[Growl1234]

it seems an IO problem related to MPI.

If so, I would suspect it might also be related to some aspects of the Podman container environment. I will run some further tests before drawing a firm conclusion...