-------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: c401-021 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c401-021 Local device: hfi1_0 -------------------------------------------------------------------------- OpenBLAS blas_thread_init: pthread_create failed for thread 36 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 37 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 38 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 39 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 40 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 41 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 42 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 43 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 44 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 45 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 46 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 47 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 48 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 49 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 50 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 51 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 52 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 53 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 54 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 55 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 56 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 57 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 58 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 59 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 60 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 61 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 62 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max OpenBLAS blas_thread_init: pthread_create failed for thread 63 of 64: Resource temporarily unavailable OpenBLAS blas_thread_init: RLIMIT_NPROC 4096 current, 16384 max Traceback (most recent call last): File "../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner", line 156, in File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 404, in propagate self.set_cell(atoms, change=True) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 298, in set_cell self.lmp.command(cmd) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command self.lib.lammps_command(self.lmp,cmd) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__ raise self.lmp._lammps_exception Exception: ERROR on proc 0: Failed to allocate 3240648 bytes for array pair:Fij (src/memory.cpp:66) Last comma [c401-021:00658] *** Process received signal *** [c401-021:00658] Signal: Segmentation fault (11) [c401-021:00658] Signal code: Address not mapped (1) [c401-021:00658] Failing at address: 0x2b83d86419d0 [c401-021:00658] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x2b8394a0e090] [c401-021:00658] [ 1] /lib/x86_64-linux-gnu/libpthread.so.0(+0x9aab)[0x2b8394bc6aab] [c401-021:00658] [ 2] /usr/local/lib/python3.8/dist-packages/numpy/core/../../numpy.libs/libopenblas64_p-r0-15028c96.3.21.so(blas_thread_shutdown_+0xb7)[0x2b83963f4ef7] [c401-021:00658] [ 3] /usr/local/lib/python3.8/dist-packages/numpy/core/../../numpy.libs/libopenblas64_p-r0-15028c96.3.21.so(blas_shutdown+0xf)[0x2b83963f3cff] [c401-021:00658] [ 4] /usr/local/lib/python3.8/dist-packages/numpy/core/../../numpy.libs/libopenblas64_p-r0-15028c96.3.21.so(gotoblas_quit+0x11)[0x2b83961c5011] [c401-021:00658] [ 5] /lib64/ld-linux-x86-64.so.2(+0x11f6b)[0x2b83949a4f6b] [c401-021:00658] [ 6] /lib/x86_64-linux-gnu/libc.so.6(+0x468a7)[0x2b8394a118a7] [c401-021:00658] [ 7] /lib/x86_64-linux-gnu/libc.so.6(on_exit+0x0)[0x2b8394a11a60] [c401-021:00658] [ 8] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xfa)[0x2b83949ef08a] [c401-021:00658] [ 9] python3(_start+0x2e)[0x5fb39e] [c401-021:00658] *** End of error message *** Segmentation fault Command exited with non-zero status 139 {"realtime":24.92,"usertime":30.93,"systime":38.43,"memmax":168780,"memavg":0}