[CP2K-user] [CP2K:20826] Re: compilation problems - LHS and RHS of an assignment statement have incompatible types
bartosz mazur
bamaz.97 at gmail.com
Mon Oct 28 08:29:16 UTC 2024
Many thanks Frederick for your help!
piątek, 25 października 2024 o 14:27:36 UTC+2 Frederick Stein napisał(a):
> Regarding the other issues:
> I can confirm them but cannot provide fixes for all of them because the
> probably trigger bugs in ifort. Because ifort is already deprecated, these
> bugs will probably not be fixed. Furthermore, we do not see any issues on
> our Intel CI. I will fix what I can but some of them will be left as we
> will focus our efforts on the support of the new ifx compiler.
>
> Frederick Stein schrieb am Freitag, 25. Oktober 2024 um 11:46:00 UTC+2:
>
>> Dear Bartosz,
>> I will check the other issues with your regtests.
>> Regarding your latest issue, please provide more information such as an
>> output file or a hint on the context. If I am supposed to retry the
>> calculation on my local machine, I need all additional input files such as
>> your plumed file. I can run your input file up to the point that CP2K needs
>> plumed.
>> Best,
>> Frederick
>> bartosz mazur schrieb am Freitag, 25. Oktober 2024 um 10:15:19 UTC+2:
>>
>>> I just got another error with LibXSMM, now in my regular simulation and
>>> without using OpenMP. This is the error:
>>>
>>> ```
>>> [1729843139.920274] [r23c01b04:2913 :0] ib_md.c:295 UCX
>>> ERROR ibv_reg_mr(address=0x14f0b46fc080, length=7424, access=0xf) failed:
>>> Cannot allocate memory
>>> [1729843139.920290] [r23c01b04:2913 :0] ucp_mm.c:70 UCX
>>> ERROR failed to register address 0x14f0b46fc080 (host) length 7424 on
>>> md[4]=mlx5_0: Input/output error (md supports: host)
>>>
>>> LIBXSMM_VERSION: develop-1.17-3834 (25693946)[1729843139.932647]
>>> [r23c01b04:2945 :0] ib_md.c:295 UCX ERROR
>>> ibv_reg_mr(address=0x1491f069e040, length=8128, access=0xf) failed: Cannot
>>> allocate memory
>>> [1729843139.932660] [r23c01b04:2945 :0] ucp_mm.c:70 UCX
>>> ERROR failed to register address 0x1491f069e040 (host) length 8128 on
>>> md[4]=mlx5_0: Input/output error (md supports: host)
>>>
>>>
>>> CLX/DP TRY JIT STA COL
>>> 0..13 4 4 0 0
>>> 14..23 4 4 0 0
>>>
>>> 24..64 0 0 0 0
>>> Registry and code: 13 MB + 80 KB (gemm=8)
>>> Command (PID=2913):
>>> /lustre/pd01/hpc-kuchta-1716987452/software/cp2k/exe/local/cp2k.psmp -i
>>> cp2k.inp -o cp2k.out
>>> Uptime: 407633.177169 s
>>> ```
>>>
>>> and this is simulation input I'm using:
>>>
>>> ```
>>> &GLOBAL
>>> PROJECT uam1o_npt_rms
>>> RUN_TYPE MD
>>> PRINT_LEVEL LOW
>>> PREFERRED_DIAG_LIBRARY SCALAPACK
>>> &END GLOBAL
>>>
>>> &FORCE_EVAL
>>> METHOD QUICKSTEP
>>> STRESS_TENSOR ANALYTICAL
>>> &DFT
>>> BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
>>> POTENTIAL_FILE_NAME POTENTIAL_UZH
>>> &MGRID
>>> CUTOFF 500
>>> &END MGRID
>>> &XC
>>> &XC_FUNCTIONAL PBE
>>> &END XC_FUNCTIONAL
>>> &VDW_POTENTIAL
>>> POTENTIAL_TYPE PAIR_POTENTIAL
>>> &PAIR_POTENTIAL
>>> TYPE DFTD3(BJ)
>>> PARAMETER_FILE_NAME dftd3.dat
>>> REFERENCE_FUNCTIONAL PBE
>>> R_CUTOFF 25.0
>>> &END PAIR_POTENTIAL
>>> &END VDW_POTENTIAL
>>> &END XC
>>> &END DFT
>>>
>>> &SUBSYS
>>> &CELL
>>> A 12.2807999 0.0000000 0.0000000
>>> B 7.6258602 9.6257200 0.0000000
>>> C -2.1557724 -1.0420258 18.0042801
>>> &END CELL
>>> &COORD
>>> Zn 11.37811 4.60286 0.24515
>>> Zn 8.15435 3.05288 8.74518
>>> Zn 6.37590 3.97311 17.74650
>>> Zn 9.59842 5.54014 9.24747
>>> S 11.79344 6.72692 17.10850
>>> S 4.06825 3.00573 9.90358
>>> S 5.95830 1.84422 0.90027
>>> S 13.67407 5.58944 8.10767
>>> O 10.72408 3.58291 1.89315
>>> O 8.51986 4.01962 1.53085
>>> O 6.60135 3.91587 7.68572
>>> O 7.74637 5.79259 8.21600
>>> O 15.32810 8.58246 5.10041
>>> O 9.35608 2.93551 7.09500
>>> O 10.38999 4.93007 7.45977
>>> O 11.66491 6.35111 1.31266
>>> O 9.48582 6.62478 0.77364
>>> O 2.59062 2.40094 3.91496
>>> O 7.03031 4.99173 16.09885
>>> O 9.23544 4.56122 16.46252
>>> O 11.14602 4.67776 10.31440
>>> O 10.00982 2.79915 9.77218
>>> O 2.41388 0.01898 12.91899
>>> O 8.39375 5.66143 10.89628
>>> O 7.36998 3.66087 10.53589
>>> O 6.08863 2.22161 16.68336
>>> O 8.26988 1.95313 17.21650
>>> O 15.16937 6.16381 14.09906
>>> N 13.25907 3.80728 0.04001
>>> N 2.36335 -0.74130 17.33402
>>> N 7.60676 1.08576 8.95623
>>> N 15.77729 5.75974 9.67861
>>> N 4.49430 4.76652 17.95756
>>> N 15.38873 9.31230 0.67467
>>> N 10.14308 7.50848 9.04236
>>> N 1.96529 2.83557 8.33233
>>> C 6.76554 5.18292 7.68414
>>> C 14.28210 4.11624 0.86006
>>> C 9.47998 3.39622 2.09658
>>> C 3.20112 3.42080 0.84626
>>> C 9.91466 1.18589 3.17244
>>> C 9.08210 2.29987 3.02657
>>> C 5.74710 6.04945 7.01821
>>> C 7.83265 2.30920 3.66005
>>> C 3.35793 2.34328 -0.04029
>>> C 4.51663 1.46385 -0.02755
>>> C 16.24194 7.75266 5.73606
>>> C 4.78940 5.52817 6.14198
>>> C 7.40810 1.21174 4.39947
>>> C 16.18016 6.38244 5.49010
>>> C 9.48869 0.06986 3.88005
>>> C 11.27238 1.77457 17.14330
>>> C 5.77166 7.43009 7.27236
>>> C 11.14819 8.24901 17.58588
>>> C 8.22170 0.08058 4.47135
>>> C 0.15087 1.02286 17.07544
>>> C 17.16180 8.28565 6.64351
>>> C 10.57067 7.01060 1.31282
>>> C 6.72654 0.47459 8.14002
>>> C 10.27972 3.79035 6.89470
>>> C 14.15006 8.72843 8.15880
>>> C 11.73751 2.06868 5.82537
>>> C 11.38838 3.41515 5.96966
>>> C 10.52304 8.34339 1.98566
>>> C 12.16584 4.39562 5.33967
>>> C 14.89762 7.93801 9.04648
>>> C 14.86698 6.48365 9.03575
>>> C 2.67167 1.17044 3.27681
>>> C 11.52468 8.76552 2.86608
>>> C 13.29140 4.04007 4.60622
>>> C 3.78230 0.36534 3.52266
>>> C 12.87823 1.70260 5.12344
>>> C 8.27761 0.34001 9.85941
>>> C 9.42677 9.18364 1.73295
>>> C 3.27553 4.45658 9.42657
>>> C 13.66559 2.69775 4.53650
>>> C 15.77023 8.59069 9.93240
>>> C 1.68356 0.78491 2.36643
>>> C 10.98451 3.41041 10.31327
>>> C 3.46873 4.45681 17.14097
>>> C 8.27403 5.18373 15.89814
>>> C 14.54907 5.15099 17.15930
>>> C 7.83119 7.39584 14.82858
>>> C 8.66916 6.28563 14.97331
>>> C 11.99928 2.54577 10.98702
>>> C 9.92072 6.28547 14.34388
>>> C 16.54982 7.26986 0.04271
>>> C 15.39103 8.14919 0.03189
>>> C 1.50023 0.84646 12.27989
>>> C 12.95126 3.06908 11.86817
>>> C 10.34198 7.38826 13.61070
>>> C 1.55836 2.21699 12.52561
>>> C 8.25354 8.51697 14.12666
>>> C 6.48249 6.79770 0.85630
>>> C 11.97760 1.16465 10.73446
>>> C 6.60385 0.32218 0.42301
>>> C 9.52282 8.51550 13.54043
>>> C 17.60321 7.54791 0.92891
>>> C 0.58530 0.31102 11.36884
>>> C 7.18362 1.56332 16.68291
>>> C 11.01926 8.11905 9.86341
>>> C 7.47582 4.80132 11.10039
>>> C 3.59282 -0.13430 9.84955
>>> C 6.01179 6.51430 12.17471
>>> C 6.36853 5.17005 12.02942
>>> C 7.23131 0.22715 16.01652
>>> C 5.59963 4.18477 12.66234
>>> C 2.84614 0.65728 8.96213
>>> C 2.87561 2.11161 8.97508
>>> C 15.08536 7.39548 14.73440
>>> C 6.23001 -0.19920 15.13769
>>> C 4.47482 4.53325 13.40042
>>> C 13.97400 8.19851 14.48576
>>> C 4.87173 6.87322 12.88120
>>> C 9.47231 8.25578 8.14046
>>> C 8.32790 -0.61137 16.27301
>>> C 14.46698 4.13864 8.58475
>>> C 4.09294 5.87331 13.47165
>>> C 1.97640 0.00563 8.07267
>>> C 16.07240 7.78504 15.64417
>>> H 14.10215 4.93465 1.55678
>>> H 3.98110 3.68721 1.55899
>>> H 10.89072 1.19647 2.69205
>>> H 7.19958 3.19021 3.56839
>>> H 4.75923 4.45384 5.96230
>>> H 6.45299 1.21835 4.92062
>>> H 15.44211 6.00062 4.78824
>>> H 17.75043 8.81610 3.97156
>>> H 10.41563 1.57993 16.49923
>>> H 6.49332 7.81303 7.99143
>>> H 0.24800 0.19739 16.37425
>>> H 9.53586 -0.26872 6.84508
>>> H 6.19685 1.12218 7.44173
>>> H 13.45550 8.28133 7.44815
>>> H 11.11633 1.31384 6.30260
>>> H 11.87413 5.44074 5.42962
>>> H 12.38442 8.12016 3.04474
>>> H 13.88694 4.78876 4.08791
>>> H 4.53915 0.70283 4.22717
>>> H 0.88557 0.65625 5.03328
>>> H 8.96418 0.89159 10.50060
>>> H 8.67994 8.85961 1.01083
>>> H 16.35704 8.00331 10.63471
>>> H 13.12606 1.45212 2.16563
>>> H 3.64702 3.63930 16.44281
>>> H 13.76743 4.88477 16.44833
>>> H 6.85355 7.37827 15.30535
>>> H 10.55820 5.40745 14.43410
>>> H 12.97886 4.14375 12.04672
>>> H 11.29905 7.38966 13.09313
>>> H 2.29216 2.60091 13.23073
>>> H -0.01303 -0.23279 14.03603
>>> H 7.34113 6.99275 1.49776
>>> H 11.26049 0.78023 10.01184
>>> H 17.50743 8.37258 1.63130
>>> H 8.21398 8.86531 11.16822
>>> H 11.54834 7.47018 10.56097
>>> H 4.28503 0.31205 10.56295
>>> H 6.62643 7.27289 11.69479
>>> H 5.89748 3.14154 12.57118
>>> H 5.36986 0.44461 14.95599
>>> H 3.88656 3.78035 13.92095
>>> H 13.21826 7.85764 13.78163
>>> H 16.85773 7.91771 12.97237
>>> H 8.78884 7.70469 7.49554
>>> H 9.07452 -0.28399 16.99402
>>> H 1.39009 0.59398 7.37083
>>> H 4.63062 7.11938 15.84758
>>> &END COORD
>>> &KIND Zn
>>> BASIS_SET TZVP-MOLOPT-PBE-GTH-q12
>>> POTENTIAL GTH-PBE-q12
>>> &END KIND
>>> &KIND S
>>> BASIS_SET TZVP-MOLOPT-PBE-GTH-q6
>>> POTENTIAL GTH-PBE-q6
>>> &END KIND
>>> &KIND O
>>> BASIS_SET TZVP-MOLOPT-PBE-GTH-q6
>>> POTENTIAL GTH-PBE-q6
>>> &END KIND
>>> &KIND N
>>> BASIS_SET TZVP-MOLOPT-PBE-GTH-q5
>>> POTENTIAL GTH-PBE-q5
>>> &END KIND
>>> &KIND C
>>> BASIS_SET TZVP-MOLOPT-PBE-GTH-q4
>>> POTENTIAL GTH-PBE-q4
>>> &END KIND
>>> &KIND H
>>> BASIS_SET TZVP-MOLOPT-PBE-GTH-q1
>>> POTENTIAL GTH-PBE-q1
>>> &END KIND
>>> &END SUBSYS
>>> &END FORCE_EVAL
>>>
>>> &MOTION
>>> &MD
>>> ENSEMBLE NPT_I
>>> TEMPERATURE 298
>>> TIMESTEP 1.0
>>> STEPS 50000
>>> &THERMOSTAT
>>> TYPE NOSE
>>> &NOSE
>>> LENGTH 3
>>> YOSHIDA 3
>>> TIMECON 1000
>>> &END NOSE
>>> &END THERMOSTAT
>>> &BAROSTAT
>>> PRESSURE 1.0
>>> TIMECON 4000
>>> &END BAROSTAT
>>> &END MD
>>> &FREE_ENERGY
>>> METHOD METADYN
>>> &METADYN
>>> USE_PLUMED .TRUE.
>>> PLUMED_INPUT_FILE plumed.dat
>>> &END METADYN
>>> &END FREE_ENERGY
>>> &PRINT
>>> &TRAJECTORY
>>> &EACH
>>> MD 5
>>> &END EACH
>>> &END TRAJECTORY
>>> &FORCES
>>> UNIT eV*angstrom^-1
>>> &EACH
>>> MD 5
>>> &END EACH
>>> &END FORCES
>>> &CELL
>>> &EACH
>>> MD 5
>>> &END EACH
>>> &END CELL
>>> &END PRINT
>>> &END MOTION
>>> ```
>>>
>>> This simulation was performed with previous version of cp2k (so without
>>> your fix).
>>> piątek, 25 października 2024 o 09:50:47 UTC+2 bartosz mazur napisał(a):
>>>
>>>> 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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