[CP2K-user] [CP2K:20812] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
bamaz.97 at gmail.com
Fri Oct 25 07:46:22 UTC 2024
Hi Frederick,
it helped with most of the tests! Now only 13 have failed. In the
attachments you will find full output from regtests and here is output from
single job with TRACE enabled:
```
Loading intel/2024a
Loading requirement: GCCcore/13.3.0 zlib/1.3.1-GCCcore-13.3.0
binutils/2.42-GCCcore-13.3.0 intel-compilers/2024.2.0
numactl/2.0.18-GCCcore-13.3.0 UCX/1.16.0-GCCcore-13.3.0
impi/2021.13.0-intel-compilers-2024.2.0 imkl/2024.2.0 iimpi/2024a
imkl-FFTW/2024.2.0-iimpi-2024a
Currently Loaded Modulefiles:
1) GCCcore/13.3.0 7)
impi/2021.13.0-intel-compilers-2024.2.0
2) zlib/1.3.1-GCCcore-13.3.0 8) imkl/2024.2.0
3) binutils/2.42-GCCcore-13.3.0 9) iimpi/2024a
4) intel-compilers/2024.2.0 10) imkl-FFTW/2024.2.0-iimpi-2024a
5) numactl/2.0.18-GCCcore-13.3.0 11) intel/2024a
6) UCX/1.16.0-GCCcore-13.3.0
2 MPI processes with 2 OpenMP threads each
started at Fri Oct 25 09:34:34 CEST 2024 in /lustre/tmp/slurm/3127182
SIRIUS 7.6.1, git hash:
https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.6.1
Warning! Compiled in 'debug' mode with assert statements enabled!
LIBXSMM_VERSION: develop-1.17-3834 (25693946)
CLX/DP TRY JIT STA COL
0..13 8 8 0 0
14..23 0 0 0 0
24..64 0 0 0 0
Registry and code: 13 MB + 64 KB (gemm=8)
Command (PID=423503):
/lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.psmp -i
dftd3src1.inp -o dftd3src1.out
Uptime: 2.752513 s
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 423503 RUNNING AT r21c01b03
= KILLED BY SIGNAL: 11 (Segmentation fault)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 423504 RUNNING AT r21c01b03
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
finished at Fri Oct 25 09:34:39 CEST 2024
```
and the last lines:
```
000000:000002<< 13 3 mp_sendrecv_dm2
0.000 Hostmem: 955 MB GPUmem: 0 MB
000000:000002>> 13 4 mp_sendrecv_dm2
start Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 13 4 mp_sendrecv_dm2
0.000 Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 12 2 pw_nn_compose_r
0
.003 Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 11 1 xc_pw_derive
0.003 H
ostmem: 955 MB GPUmem: 0 MB
000000:000002>> 11 5 pw_zero start
Hostme
m: 955 MB GPUmem: 0 MB
000000:000002<< 11 5 pw_zero 0.000
Hostme
m: 955 MB GPUmem: 0 MB
000000:000002>> 11 2 xc_pw_derive
start H
ostmem: 955 MB GPUmem: 0 MB
000000:000002>> 12 3 pw_nn_compose_r
s
tart Hostmem: 955 MB GPUmem: 0 MB
000000:000002>> 13 5 mp_sendrecv_dm2
start Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 13 5 mp_sendrecv_dm2
0.000 Hostmem: 955 MB GPUmem: 0 MB
000000:000002>> 13 6 mp_sendrecv_dm2
start Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 13 6 mp_sendrecv_dm2
0.000 Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 12 3 pw_nn_compose_r
0
.002 Hostmem: 955 MB GPUmem: 0 MB
000000:000002<< 11 2 xc_pw_derive
0.002 H
ostmem: 955 MB GPUmem: 0 MB
000000:000002>> 11 6 pw_zero start
Hostme
m: 955 MB GPUmem: 0 MB
000000:000002<< 11 6 pw_zero 0.001
Hostme
m: 960 MB GPUmem: 0 MB
000000:000002>> 11 3 xc_pw_derive
start H
ostmem: 960 MB GPUmem: 0 MB
000000:000002>> 12 4 pw_nn_compose_r
s
tart Hostmem: 960 MB GPUmem: 0 MB
000000:000002>> 13 7 mp_sendrecv_dm2
start Hostmem: 960 MB GPUmem: 0 MB
000000:000002<< 13 7 mp_sendrecv_dm2
0.000 Hostmem: 960 MB GPUmem: 0 MB
000000:000002>> 13 8 mp_sendrecv_dm2
start Hostmem: 960 MB GPUmem: 0 MB
000000:000002<< 13 8 mp_sendrecv_dm2
0.000 Hostmem: 960 MB GPUmem: 0 MB
000000:000002<< 12 4 pw_nn_compose_r
0
.002 Hostmem: 960 MB GPUmem: 0 MB
000000:000002<< 11 3 xc_pw_derive
0.002 H
ostmem: 960 MB GPUmem: 0 MB
000000:000002>> 11 1 pw_spline_scale_deriv
start Hostmem: 960 MB GPUmem: 0 MB
000000:000002<< 11 1 pw_spline_scale_deriv
0.001 Hostmem: 960 MB GPUmem: 0 MB
000000:000002>> 11 20 pw_pool_give_back_pw
start Hostmem: 965 MB GPUmem: 0 MB
000000:000002<< 11 20 pw_pool_give_back_pw
0.000 Hostmem: 965 MB GPUmem: 0 MB
000000:000002>> 11 21 pw_pool_give_back_pw
start Hostmem: 965 MB GPUmem: 0 MB
000000:000002<< 11 21 pw_pool_give_back_pw
0.000 Hostmem: 965 MB GPUmem: 0 MB
000000:000002>> 11 22 pw_pool_give_back_pw
start Hostmem: 965 MB GPUmem: 0 MB
000000:000002<< 11 22 pw_pool_give_back_pw
0.000 Hostmem: 965 MB GPUmem: 0 MB
000000:000002>> 11 23 pw_pool_give_back_pw
start Hostmem: 965 MB GPUmem: 0 MB
000000:000002<< 11 23 pw_pool_give_back_pw
0.000 Hostmem: 965 MB GPUmem: 0 MB
000000:000002>> 11 1 xc_functional_eval
s
tart Hostmem: 965 MB GPUmem: 0 MB
000000:000002>> 12 1 b97_lda_eval
star
t Hostmem: 965 MB GPUmem: 0 MB
000000:000002<< 12 1 b97_lda_eval
0.10
3 Hostmem: 979 MB GPUmem: 0 MB
000000:000002<< 11 1 xc_functional_eval
0
.103 Hostmem: 979 MB GPUmem: 0 MB
000000:000002<< 10 1
xc_rho_set_and_dset_create
0.120 Hostmem: 979 MB GPUmem: 0 MB
000000:000002>> 10 1 check_for_derivatives
s
tart Hostmem: 979 MB GPUmem: 0 MB
000000:000002<< 10 1 check_for_derivatives
0
.000 Hostmem: 979 MB GPUmem: 0 MB
000000:000002>> 10 14 pw_create_r3d
start Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002<< 10 14 pw_create_r3d
0.000 Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002>> 10 15 pw_create_r3d
start Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002<< 10 15 pw_create_r3d
0.000 Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002>> 10 16 pw_create_r3d
start Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002<< 10 16 pw_create_r3d
0.000 Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002>> 10 17 pw_create_r3d
start Hos
tmem: 979 MB GPUmem: 0 MB
000000:000002<< 10 17 pw_create_r3d
0.000 Hos
tmem: 979 MB GPUmem: 0 MB
```
Best
Bartosz
środa, 23 października 2024 o 09:15:33 UTC+2 Frederick Stein napisał(a):
> Dear Bartosz,
> My fix is merged. Can you switch to the CP2K master and try it again? We
> are still working on a few issues with the Intel compilers such that we may
> eventually migrate from ifort to ifx.
> Best,
> Frederick
>
> bartosz mazur schrieb am Dienstag, 22. Oktober 2024 um 17:45:21 UTC+2:
>
>> Great! Thank you for your help.
>>
>> Best
>> Bartosz
>>
>> wtorek, 22 października 2024 o 15:24:04 UTC+2 Frederick Stein napisał(a):
>>
>>> I have a fix for it. In contrast to my first thought, it is a case of
>>> invalid type conversion from real to complex numbers (yes, Fortran is
>>> rather strict about it) in pw_derive. This may also be present in a few
>>> other spots. I am currently running more tests and I will open a pull
>>> request within the next few days.
>>> Best,
>>> Frederick
>>>
>>> Frederick Stein schrieb am Dienstag, 22. Oktober 2024 um 13:12:49 UTC+2:
>>>
>>>> I can reproduce the error locally. I am investigating it now.
>>>>
>>>> bartosz mazur schrieb am Dienstag, 22. Oktober 2024 um 11:58:57 UTC+2:
>>>>
>>>>> I was loading it as it was needed for compilation. I have unloaded the
>>>>> module, but the error still occurs:
>>>>>
>>>>> ```
>>>>> LIBXSMM_VERSION: develop-1.17-3834 (25693946)
>>>>> CLX/DP TRY JIT STA COL
>>>>> 0..13 2 2 0 0
>>>>> 14..23 0 0 0 0
>>>>> 24..64 0 0 0 0
>>>>> Registry and code: 13 MB + 16 KB (gemm=2)
>>>>> Command (PID=15485):
>>>>> /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.psmp -i
>>>>> H2O-9.inp -o H2O-9.out
>>>>> Uptime: 1.757102 s
>>>>>
>>>>>
>>>>>
>>>>> ===================================================================================
>>>>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>>>>> = RANK 0 PID 15485 RUNNING AT r30c01b01
>>>>>
>>>>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>>>>>
>>>>> ===================================================================================
>>>>>
>>>>>
>>>>> ===================================================================================
>>>>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>>>>> = RANK 1 PID 15486 RUNNING AT r30c01b01
>>>>>
>>>>> = KILLED BY SIGNAL: 9 (Killed)
>>>>>
>>>>> ===================================================================================
>>>>> ```
>>>>>
>>>>>
>>>>> and the last 100 lines:
>>>>>
>>>>> ```
>>>>> 000000:000002>> 11 37 pw_create_c1d
>>>>> start
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 37 pw_create_c1d
>>>>> 0.000
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 10 64 pw_pool_create_pw
>>>>> 0.000
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 10 25 pw_copy start
>>>>> Hostmem:
>>>>> 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 10 25 pw_copy 0.001
>>>>> Hostmem:
>>>>> 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 10 17 pw_axpy start
>>>>> Hostmem:
>>>>> 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 10 17 pw_axpy 0.001
>>>>> Hostmem:
>>>>> 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 10 19 mp_sum_d
>>>>> start Hostmem:
>>>>> 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 10 19 mp_sum_d
>>>>> 0.000 Hostmem:
>>>>> 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 10 3 pw_poisson_solve
>>>>> start
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 3
>>>>> pw_poisson_rebuild s
>>>>> tart Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 3
>>>>> pw_poisson_rebuild 0
>>>>> .000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 65
>>>>> pw_pool_create_pw st
>>>>> art Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 38 pw_create_c1d
>>>>> sta
>>>>> rt Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 38 pw_create_c1d
>>>>> 0.0
>>>>> 00 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 65
>>>>> pw_pool_create_pw 0.
>>>>> 000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 26 pw_copy
>>>>> start Hostme
>>>>> m: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 26 pw_copy
>>>>> 0.001 Hostme
>>>>> m: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 3 pw_multiply_with
>>>>> sta
>>>>> rt Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 3 pw_multiply_with
>>>>> 0.0
>>>>> 01 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 27 pw_copy
>>>>> start Hostme
>>>>> m: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 27 pw_copy
>>>>> 0.001 Hostme
>>>>> m: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 3 pw_integral_ab
>>>>> start
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 20 mp_sum_d
>>>>> start Ho
>>>>> stmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 20 mp_sum_d
>>>>> 0.001 Ho
>>>>> stmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 11 3 pw_integral_ab
>>>>> 0.004
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 11 4 pw_poisson_set
>>>>> start
>>>>> Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 66
>>>>> pw_pool_create_pw
>>>>> start Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 13 39
>>>>> pw_create_c1d
>>>>> start Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 13 39
>>>>> pw_create_c1d
>>>>> 0.000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 66
>>>>> pw_pool_create_pw
>>>>> 0.000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 28 pw_copy
>>>>> start Hos
>>>>> tmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 28 pw_copy
>>>>> 0.001 Hos
>>>>> tmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 7 pw_derive
>>>>> start H
>>>>> ostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 7 pw_derive
>>>>> 0.002 H
>>>>> ostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 67
>>>>> pw_pool_create_pw
>>>>> start Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 13 40
>>>>> pw_create_c1d
>>>>> start Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 13 40
>>>>> pw_create_c1d
>>>>> 0.000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 67
>>>>> pw_pool_create_pw
>>>>> 0.000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 29 pw_copy
>>>>> start Hos
>>>>> tmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 29 pw_copy
>>>>> 0.001 Hos
>>>>> tmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 8 pw_derive
>>>>> start H
>>>>> ostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 8 pw_derive
>>>>> 0.002 H
>>>>> ostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 68
>>>>> pw_pool_create_pw
>>>>> start Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 13 41
>>>>> pw_create_c1d
>>>>> start Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 13 41
>>>>> pw_create_c1d
>>>>> 0.000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 68
>>>>> pw_pool_create_pw
>>>>> 0.000 Hostmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 30 pw_copy
>>>>> start Hos
>>>>> tmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002<< 12 30 pw_copy
>>>>> 0.001 Hos
>>>>> tmem: 697 MB GPUmem: 0 MB
>>>>> 000000:000002>> 12 9 pw_derive
>>>>> start H
>>>>> ostmem: 697 MB GPUmem: 0 MB
>>>>> ```
>>>>>
>>>>> This is the list of currently loaded modules (all come with intel):
>>>>>
>>>>> ```
>>>>> Currently Loaded Modulefiles:
>>>>> 1) GCCcore/13.3.0 7)
>>>>> impi/2021.13.0-intel-compilers-2024.2.0
>>>>> 2) zlib/1.3.1-GCCcore-13.3.0 8) imkl/2024.2.0
>>>>>
>>>>> 3) binutils/2.42-GCCcore-13.3.0 9) iimpi/2024a
>>>>>
>>>>> 4) intel-compilers/2024.2.0 10) imkl-FFTW/2024.2.0-iimpi-2024a
>>>>>
>>>>> 5) numactl/2.0.18-GCCcore-13.3.0 11) intel/2024a
>>>>>
>>>>> 6) UCX/1.16.0-GCCcore-13.3.0
>>>>> ```
>>>>> wtorek, 22 października 2024 o 11:12:57 UTC+2 Frederick Stein
>>>>> napisał(a):
>>>>>
>>>>>> Dear Bartosz,
>>>>>> I am currently running some tests with the latest Intel compiler
>>>>>> myself. What bothers me about your setup is the module GCC13/13.3.0 . Why
>>>>>> is it loaded? Can you unload it? This would at least reduce potential
>>>>>> interferences with between the Intel and the GCC compilers.
>>>>>> Best,
>>>>>> Frederick
>>>>>>
>>>>>> bartosz mazur schrieb am Montag, 21. Oktober 2024 um 16:33:45 UTC+2:
>>>>>>
>>>>>>> The error for ssmp is:
>>>>>>>
>>>>>>> ```
>>>>>>> LIBXSMM_VERSION: develop-1.17-3834 (25693946)
>>>>>>> CLX/DP TRY JIT STA COL
>>>>>>> 0..13 4 4 0 0
>>>>>>> 14..23 0 0 0 0
>>>>>>> 24..64 0 0 0 0
>>>>>>> Registry and code: 13 MB + 32 KB (gemm=4)
>>>>>>> Command (PID=54845):
>>>>>>> /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.ssmp -i
>>>>>>> H2O-9.inp -o H2O-9.out
>>>>>>> Uptime: 2.861583 s
>>>>>>> /var/spool/slurmd/r30c01b15/job3120330/slurm_script: line 36: 54845
>>>>>>> Segmentation fault (core dumped)
>>>>>>> /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.ssmp -i
>>>>>>> H2O-9.inp -o H2O-9.out
>>>>>>> ```
>>>>>>>
>>>>>>> and the last 100 lines of output:
>>>>>>>
>>>>>>> ```
>>>>>>> 000000:000001>> 12 20 mp_sum_d
>>>>>>> start Ho
>>>>>>> stmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 20 mp_sum_d
>>>>>>> 0.000 Ho
>>>>>>> stmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 11 13 dbcsr_dot_sd
>>>>>>> 0.000 H
>>>>>>> ostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 10 12
>>>>>>> calculate_ptrace_kp 0.0
>>>>>>> 00 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 9 6
>>>>>>> evaluate_core_matrix_traces
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 9 6 rebuild_ks_matrix
>>>>>>> start Ho
>>>>>>> stmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 10 6
>>>>>>> qs_ks_build_kohn_sham_matrix
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 11 140
>>>>>>> pw_pool_create_pw st
>>>>>>> art Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 79
>>>>>>> pw_create_c1d sta
>>>>>>> rt Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 79
>>>>>>> pw_create_c1d 0.0
>>>>>>> 00 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 11 140
>>>>>>> pw_pool_create_pw 0.
>>>>>>> 000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 11 141
>>>>>>> pw_pool_create_pw st
>>>>>>> art Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 80
>>>>>>> pw_create_c1d sta
>>>>>>> rt Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 80
>>>>>>> pw_create_c1d 0.0
>>>>>>> 00 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 11 141
>>>>>>> pw_pool_create_pw 0.
>>>>>>> 000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 11 61 pw_copy
>>>>>>> start Hostme
>>>>>>> m: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 11 61 pw_copy
>>>>>>> 0.004 Hostme
>>>>>>> m: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 11 35 pw_axpy
>>>>>>> start Hostme
>>>>>>> m: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 11 35 pw_axpy
>>>>>>> 0.002 Hostme
>>>>>>> m: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 11 6
>>>>>>> pw_poisson_solve sta
>>>>>>> rt Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 6
>>>>>>> pw_poisson_rebuild
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 6
>>>>>>> pw_poisson_rebuild
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 142
>>>>>>> pw_pool_create_pw
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 81
>>>>>>> pw_create_c1d
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 13 81
>>>>>>> pw_create_c1d
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 142
>>>>>>> pw_pool_create_pw
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 62 pw_copy
>>>>>>> start Hos
>>>>>>> tmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 62 pw_copy
>>>>>>> 0.003 Hos
>>>>>>> tmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 6
>>>>>>> pw_multiply_with
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 6
>>>>>>> pw_multiply_with
>>>>>>> 0.002 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 63 pw_copy
>>>>>>> start Hos
>>>>>>> tmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 63 pw_copy
>>>>>>> 0.003 Hos
>>>>>>> tmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 6
>>>>>>> pw_integral_ab st
>>>>>>> art Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 12 6
>>>>>>> pw_integral_ab 0.
>>>>>>> 005 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 12 7
>>>>>>> pw_poisson_set st
>>>>>>> art Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 143
>>>>>>> pw_pool_create_pw
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 14 82
>>>>>>> pw_create_c1d
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 14 82
>>>>>>> pw_create_c1d
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 13 143
>>>>>>> pw_pool_create_pw
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 64 pw_copy
>>>>>>> start
>>>>>>> Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 13 64 pw_copy
>>>>>>> 0.003
>>>>>>> Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 16
>>>>>>> pw_derive star
>>>>>>> t Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 13 16
>>>>>>> pw_derive 0.00
>>>>>>> 6 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 144
>>>>>>> pw_pool_create_pw
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 14 83
>>>>>>> pw_create_c1d
>>>>>>> start Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 14 83
>>>>>>> pw_create_c1d
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 13 144
>>>>>>> pw_pool_create_pw
>>>>>>> 0.000 Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 65 pw_copy
>>>>>>> start
>>>>>>> Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001<< 13 65 pw_copy
>>>>>>> 0.004
>>>>>>> Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> 000000:000001>> 13 17
>>>>>>> pw_derive star
>>>>>>> t Hostmem: 380 MB GPUmem: 0 MB
>>>>>>> ```
>>>>>>>
>>>>>>> for psmp the last 100 lines is:
>>>>>>>
>>>>>>> ```
>>>>>>> 000000:000002<< 9 7
>>>>>>> evaluate_core_matrix_traces
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 9 7 rebuild_ks_matrix
>>>>>>> start Ho
>>>>>>>
>>>>>>> stmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 10 7
>>>>>>> qs_ks_build_kohn_sham_matrix
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 11 164
>>>>>>> pw_pool_create_pw st
>>>>>>> art Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 93
>>>>>>> pw_create_c1d sta
>>>>>>> rt Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 93
>>>>>>> pw_create_c1d 0.0
>>>>>>> 00 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 11 164
>>>>>>> pw_pool_create_pw 0.
>>>>>>> 000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 11 165
>>>>>>> pw_pool_create_pw st
>>>>>>> art Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 94
>>>>>>> pw_create_c1d sta
>>>>>>> rt Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 94
>>>>>>> pw_create_c1d 0.0
>>>>>>> 00 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 11 165
>>>>>>> pw_pool_create_pw 0.
>>>>>>> 000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 11 73 pw_copy
>>>>>>> start Hostme
>>>>>>>
>>>>>>> m: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 11 73 pw_copy
>>>>>>> 0.001 Hostme
>>>>>>>
>>>>>>> m: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 11 41 pw_axpy
>>>>>>> start Hostme
>>>>>>>
>>>>>>> m: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 11 41 pw_axpy
>>>>>>> 0.001 Hostme
>>>>>>>
>>>>>>> m: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 11 52 mp_sum_d
>>>>>>> start Hostm
>>>>>>>
>>>>>>> em: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 11 52 mp_sum_d
>>>>>>> 0.000 Hostm
>>>>>>>
>>>>>>> em: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 11 7
>>>>>>> pw_poisson_solve sta
>>>>>>> rt Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 7
>>>>>>> pw_poisson_rebuild
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 7
>>>>>>> pw_poisson_rebuild
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 166
>>>>>>> pw_pool_create_pw
>>>>>>>
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 95
>>>>>>> pw_create_c1d
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 95
>>>>>>> pw_create_c1d
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 166
>>>>>>> pw_pool_create_pw
>>>>>>>
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 74 pw_copy
>>>>>>> start Hos
>>>>>>>
>>>>>>> tmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 74 pw_copy
>>>>>>> 0.001 Hos
>>>>>>>
>>>>>>> tmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 7
>>>>>>> pw_multiply_with
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 7
>>>>>>> pw_multiply_with
>>>>>>> 0.001 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 75 pw_copy
>>>>>>> start Hos
>>>>>>>
>>>>>>> tmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 75 pw_copy
>>>>>>> 0.001 Hos
>>>>>>>
>>>>>>> tmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 7
>>>>>>> pw_integral_ab st
>>>>>>> art Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 53 mp_sum_d
>>>>>>> start
>>>>>>>
>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 53 mp_sum_d
>>>>>>> 0.000
>>>>>>>
>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 12 7
>>>>>>> pw_integral_ab 0.
>>>>>>> 003 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 12 8
>>>>>>> pw_poisson_set st
>>>>>>> art Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 167
>>>>>>> pw_pool_create_pw
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 14 96
>>>>>>> pw_create_c1d
>>>>>>>
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 14 96
>>>>>>> pw_create_c1d
>>>>>>>
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 167
>>>>>>> pw_pool_create_pw
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 76 pw_copy
>>>>>>> start
>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 76 pw_copy
>>>>>>> 0.001
>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 19
>>>>>>> pw_derive star
>>>>>>> t Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 19
>>>>>>> pw_derive 0.00
>>>>>>> 2 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 168
>>>>>>> pw_pool_create_pw
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 14 97
>>>>>>> pw_create_c1d
>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 14 97
>>>>>>> pw_create_c1d
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 168
>>>>>>> pw_pool_create_pw
>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 77 pw_copy
>>>>>>> start
>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002<< 13 77 pw_copy
>>>>>>> 0.001
>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> 000000:000002>> 13 20
>>>>>>> pw_derive star
>>>>>>> t Hostmem: 693 MB GPUmem: 0 MB
>>>>>>> ```
>>>>>>>
>>>>>>> Thanks
>>>>>>> Bartosz
>>>>>>>
>>>>>>> poniedziałek, 21 października 2024 o 08:58:34 UTC+2 Frederick Stein
>>>>>>> napisał(a):
>>>>>>>
>>>>>>>> Dear Bartosz,
>>>>>>>> I have no idea about the issue with LibXSMM.
>>>>>>>> Regarding the trace, I do not know either as there is not much that
>>>>>>>> could break in pw_derive (it just performs multiplications) and the
>>>>>>>> sequence of operations is to unspecific. It may be that the code actually
>>>>>>>> breaks somewhere else. Can you do the same with the ssmp and post the last
>>>>>>>> 100 lines? This way, we remove the asynchronicity issues for backtraces
>>>>>>>> with the psmp version.
>>>>>>>> Best,
>>>>>>>> Frederick
>>>>>>>>
>>>>>>>> bartosz mazur schrieb am Sonntag, 20. Oktober 2024 um 16:47:15
>>>>>>>> UTC+2:
>>>>>>>>
>>>>>>>>> The error is:
>>>>>>>>>
>>>>>>>>> ```
>>>>>>>>> LIBXSMM_VERSION: develop-1.17-3834 (25693946)
>>>>>>>>> CLX/DP TRY JIT STA COL
>>>>>>>>> 0..13 2 2 0 0
>>>>>>>>> 14..23 0 0 0 0
>>>>>>>>>
>>>>>>>>> 24..64 0 0 0 0
>>>>>>>>> Registry and code: 13 MB + 16 KB (gemm=2)
>>>>>>>>> Command (PID=2607388):
>>>>>>>>> /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.psmp -i
>>>>>>>>> H2O-9.inp -o H2O-9.out
>>>>>>>>> Uptime: 5.288243 s
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> ===================================================================================
>>>>>>>>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>>>>>>>>> = RANK 0 PID 2607388 RUNNING AT r21c01b10
>>>>>>>>>
>>>>>>>>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>>>>>>>>>
>>>>>>>>> ===================================================================================
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> ===================================================================================
>>>>>>>>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>>>>>>>>> = RANK 1 PID 2607389 RUNNING AT r21c01b10
>>>>>>>>> = KILLED BY SIGNAL: 9 (Killed)
>>>>>>>>>
>>>>>>>>> ===================================================================================
>>>>>>>>> ```
>>>>>>>>>
>>>>>>>>> and the last 20 lines:
>>>>>>>>>
>>>>>>>>> ```
>>>>>>>>> 000000:000002<< 13 76
>>>>>>>>> pw_copy 0.001
>>>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002>> 13 19
>>>>>>>>> pw_derive star
>>>>>>>>> t Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002<< 13 19
>>>>>>>>> pw_derive 0.00
>>>>>>>>> 2 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002>> 13 168
>>>>>>>>> pw_pool_create_pw
>>>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002>> 14 97
>>>>>>>>> pw_create_c1d
>>>>>>>>> start Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002<< 14 97
>>>>>>>>> pw_create_c1d
>>>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002<< 13 168
>>>>>>>>> pw_pool_create_pw
>>>>>>>>> 0.000 Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002>> 13 77
>>>>>>>>> pw_copy start
>>>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002<< 13 77
>>>>>>>>> pw_copy 0.001
>>>>>>>>> Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> 000000:000002>> 13 20
>>>>>>>>> pw_derive star
>>>>>>>>> t Hostmem: 693 MB GPUmem: 0 MB
>>>>>>>>> ```
>>>>>>>>>
>>>>>>>>> Thanks!
>>>>>>>>> piątek, 18 października 2024 o 17:18:39 UTC+2 Frederick Stein
>>>>>>>>> napisał(a):
>>>>>>>>>
>>>>>>>>>> Please pick one of the failing tests. Then, add the TRACE keyword
>>>>>>>>>> to the &GLOBAL section and then run the test manually. This increases the
>>>>>>>>>> size of the output file dramatically (to some million lines). Can you send
>>>>>>>>>> me the last ~20 lines of the output?
>>>>>>>>>> bartosz mazur schrieb am Freitag, 18. Oktober 2024 um 17:09:40
>>>>>>>>>> UTC+2:
>>>>>>>>>>
>>>>>>>>>>> I'm using do_regtests.py script, not make regtesting, but I
>>>>>>>>>>> assume it makes no difference. As I mentioned in previous message for
>>>>>>>>>>> `--ompthreads 1` all tests were passed both for ssmp and psmp. For ssmp
>>>>>>>>>>> with `--ompthreads 2` I observe similar errors as for psmp with the same
>>>>>>>>>>> setting, I provide example output as attachment.
>>>>>>>>>>>
>>>>>>>>>>> Thanks
>>>>>>>>>>> Bartosz
>>>>>>>>>>>
>>>>>>>>>>> piątek, 18 października 2024 o 16:24:16 UTC+2 Frederick Stein
>>>>>>>>>>> napisał(a):
>>>>>>>>>>>
>>>>>>>>>>>> Dear Bartosz,
>>>>>>>>>>>> What happens if you set the number of OpenMP threads to 1 (add
>>>>>>>>>>>> '--ompthreads 1' to TESTOPTS)? What errors do you observe in case of the
>>>>>>>>>>>> ssmp?
>>>>>>>>>>>> Best,
>>>>>>>>>>>> Frederick
>>>>>>>>>>>>
>>>>>>>>>>>> bartosz mazur schrieb am Freitag, 18. Oktober 2024 um 15:37:43
>>>>>>>>>>>> UTC+2:
>>>>>>>>>>>>
>>>>>>>>>>>>> Hi Frederick,
>>>>>>>>>>>>>
>>>>>>>>>>>>> thanks again for help. So I have tested different simulation
>>>>>>>>>>>>> variants and I know that the problem occurs when using OMP. For MPI
>>>>>>>>>>>>> calculations without OMP all tests pass. I have also tested the effect of
>>>>>>>>>>>>> the `OMP_PROC_BIND` and `OMP_PLACES` parameters and apart
>>>>>>>>>>>>> from the effect on simulation time, they have no significant effect on the
>>>>>>>>>>>>> presence of errors. Below are the results for ssmp:
>>>>>>>>>>>>>
>>>>>>>>>>>>> ```
>>>>>>>>>>>>> OMP_PROC_BIND, OMP_PLACES, correct, total, wrong, failed, time
>>>>>>>>>>>>> spread, threads, 3850, 4144, 4, 290, 186min
>>>>>>>>>>>>> spread, cores, 3831, 4144, 3, 310, 183min
>>>>>>>>>>>>> spread, sockets, 3864, 4144, 3, 277, 104min
>>>>>>>>>>>>> close, threads, 3879, 4144, 3, 262, 171min
>>>>>>>>>>>>> close, cores, 3854, 4144, 0, 290, 168min
>>>>>>>>>>>>> close, sockets, 3865, 4144, 3, 276, 104min
>>>>>>>>>>>>> master, threads, 4121, 4144, 0, 23, 1002min
>>>>>>>>>>>>> master, cores, 4121, 4144, 0, 23, 986min
>>>>>>>>>>>>> master, sockets, 3942, 4144, 3, 199, 219min
>>>>>>>>>>>>> false, threads, 3918, 4144, 0, 226, 178min
>>>>>>>>>>>>> false, cores, 3919, 4144, 3, 222, 176min
>>>>>>>>>>>>> false, sockets, 3856, 4144, 4, 284, 104min
>>>>>>>>>>>>> ```
>>>>>>>>>>>>>
>>>>>>>>>>>>> and psmp:
>>>>>>>>>>>>>
>>>>>>>>>>>>> ```
>>>>>>>>>>>>> OMP_PROC_BIND, OMP_PLACES, results
>>>>>>>>>>>>> spread, threads, Summary: correct: 4097 / 4227; failed: 130;
>>>>>>>>>>>>> 495min
>>>>>>>>>>>>> spread, cores, 26 / 362
>>>>>>>>>>>>> spread, cores, 26 / 362
>>>>>>>>>>>>> close, threads, Summary: correct: 4133 / 4227; failed: 94;
>>>>>>>>>>>>> 484min
>>>>>>>>>>>>> close, cores, 60 / 362
>>>>>>>>>>>>> close, sockets, 13 / 362
>>>>>>>>>>>>> master, threads, 13 / 362
>>>>>>>>>>>>> master, cores, 79 / 362
>>>>>>>>>>>>> master, sockets, Summary: correct: 4153 / 4227; failed: 74;
>>>>>>>>>>>>> 563min
>>>>>>>>>>>>> false, threads, Summary: correct: 4153 / 4227; failed: 74;
>>>>>>>>>>>>> 556min
>>>>>>>>>>>>> false, cores, Summary: correct: 4106 / 4227; failed: 121;
>>>>>>>>>>>>> 511min
>>>>>>>>>>>>> false, sockets, 96 / 362
>>>>>>>>>>>>> not specified, not specified, Summary: correct: 4129 / 4227;
>>>>>>>>>>>>> failed: 98; 263min
>>>>>>>>>>>>> ```
>>>>>>>>>>>>>
>>>>>>>>>>>>> Any ideas what I could do next to have more information about
>>>>>>>>>>>>> the source of the problem or maybe you see a potential solution at this
>>>>>>>>>>>>> stage? I would appreciate any further help.
>>>>>>>>>>>>>
>>>>>>>>>>>>> Best
>>>>>>>>>>>>> Bartosz
>>>>>>>>>>>>>
>>>>>>>>>>>>>
>>>>>>>>>>>>> piątek, 11 października 2024 o 14:30:25 UTC+2 Frederick Stein
>>>>>>>>>>>>> napisał(a):
>>>>>>>>>>>>>
>>>>>>>>>>>>>> Dear Bartosz,
>>>>>>>>>>>>>> If I am not mistaken, you used 8 OpenMP threads. The test do
>>>>>>>>>>>>>> not run that efficiently with such a large number of threads. 2 should be
>>>>>>>>>>>>>> sufficient.
>>>>>>>>>>>>>> The test result suggests that most of the functionality may
>>>>>>>>>>>>>> work but due to a missing backtrace (or similar information), it is hard to
>>>>>>>>>>>>>> tell why they fail. You could also try to run some of the single-node tests
>>>>>>>>>>>>>> to assess the stability of CP2K.
>>>>>>>>>>>>>> Best,
>>>>>>>>>>>>>> Frederick
>>>>>>>>>>>>>>
>>>>>>>>>>>>>> bartosz mazur schrieb am Freitag, 11. Oktober 2024 um
>>>>>>>>>>>>>> 13:48:42 UTC+2:
>>>>>>>>>>>>>>
>>>>>>>>>>>>>>> Sorry, forgot attachments.
>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>
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