[CP2K-user] [CP2K:17931] Re: Runtime error

[Luis Cebamanos]

Thanks Matt,

Apologies for my late reply it somehow went to the Spam folder.
So, I think it is a building problem but I cannot figure out why or what 
can be causing this. What are the responsible modules/libraries kicking 
off right after  " CELL_REF| Numerically orthorhombic:                   
                 YES" ?

Regards

On 20/10/2022 18:03, Matt Watkins wrote:
> I can't directly comment but multiple GPUs per MPI task is something 
> to set up gradually.
> If you can run a gpu on an MPI process, mulitple MPI process per GPU 
> etc then explain where things break.
> Matt
>
> On Wednesday, 19 October 2022 at 16:34:18 UTC+1 LC wrote:
>
>     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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