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Information for developers: ALLOCATE request failed for array "real_bands_qp" in routine "nlxc_real_band" Current trace stack: nlxc_real_band nlxc_calculate electronic_prepare_H electronic_minimisation check_elec_ground_state castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 [mpiexec@ecs-46b2] ..\hydra\utils\sock\sock.c (420): write error (Unknown error) [mpiexec@ecs-46b2] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 588, error 10093 |
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