[CP2K-user] [CP2K:17908] Re: Runtime error

[LC]

It seems that it breaks at Quickstep, could it be a bad installation? I did 
not see any error but I could miss a required library?


On Wednesday, 19 October 2022 at 14:02:38 UTC+1 LC wrote:

> Hello,
>
> Running the H2O-DFT-LS benchmark on 4 GPUs ( 4 MPI tasks per GPU), I get:
>
>  CELL_REF| Volume [angstrom^3]:                                       
>  25825.145
>  CELL_REF| Vector a [angstrom    29.558     0.000     0.000    |a| =     
>  29.558
>  CELL_REF| Vector b [angstrom     0.000    29.558     0.000    |b| =     
>  29.558
>  CELL_REF| Vector c [angstrom     0.000     0.000    29.558    |c| =     
>  29.558
>  CELL_REF| Angle (b,c), alpha [degree]:                                   
> 90.000
>  CELL_REF| Angle (a,c), beta  [degree]:                                   
> 90.000
>  CELL_REF| Angle (a,b), gamma [degree]:                                   
> 90.000
>  CELL_REF| Numerically orthorhombic:                                       
>   YES
> [node:117708:0:117708] Caught signal 11 (Segmentation fault: address not 
> mapped to object at address 0x440000
>
> ==== backtrace (tid: 117716) ====
>  0 0x0000000000012b20 __funlockfile()  :0
>  1 0x000000000006d680 PMPI_Comm_set_name()  ???:0
>  2 0x000000000006d680 PMPI_Comm_size() 
>  /build-result/src/hpcx-v2.12-gcc-MLNX_OFED_LINUX-5-redhat8-cuda11-gdr
>
> copy2-nccl2.12-x86_64/ompi-1c67bf1c6a156f1ae693f86a38f9d859e99eeb1f/ompi/mpi/c/profile/pcomm_size.c:63
>  3 0x0000000000029e29 MKLMPI_Comm_size()  ???:0
>  4 0x0000000000027ff1 mkl_blacs_init()  ???:0
>  5 0x0000000000027f38 Cblacs_pinfo()  ???:0
>  6 0x000000000001881f blacs_gridmap_()  ???:0
>  7 0x00000000000181fe blacs_gridinit_()  ???:0
>  8 0x00000000024c422c __cp_blacs_env_MOD_cp_blacs_env_create()  ???:0
>  9 0x0000000000bc22b5 __qs_environment_MOD_qs_init()  ???:0
> 10 0x0000000000c6dded __f77_interface_MOD_create_force_env()  ???:0
> 11 0x00000000004478e4 __cp2k_runs_MOD_cp2k_run()  cp2k_runs.F90:0
> 12 0x000000000044a212 __cp2k_runs_MOD_run_input()  ???:0
> 13 0x000000000043dac1 MAIN__()  cp2k.F90:0
> 14 0x000000000040ec6d main()  ???:0
> 15 0x0000000000023493 __libc_start_main()  ???:0
> 16 0x000000000043ccde _start()  ???:0
>
> Any idea why?
> L
>

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