[CP2K-user] [CP2K:20803] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
bamaz.97 at gmail.com
Tue Oct 22 15:39:35 UTC 2024
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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