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

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