I had a Cartesian basis and now changed to spherical. I will update you how this test goes.
Another problem just happened:
Quote:username [25] Received an Error in Communication: (-991) 25:nga_get_common:cannot locate region: ./vim.r1.d1 [18591:18511 ,1:1 ]:
[212] Received an Error in Communication: (-991) 212:nga_get_common:cannot locate region: ./vim.r1.d1 [18526:18511 ,1:1 ]:
application called MPI_Abort(comm=0x84000000, -991) - process 212
[173] Received an Error in Communication: (-991) 173:nga_get_common:cannot locate region: ./vim.r1.d1 [18721:18511 ,1:1 ]:
application called MPI_Abort(comm=0x84000000, -991) - process 173
application called MPI_Abort(comm=0x84000000, -991) - process 25
[179] Received an Error in Communication: (-991) 179:nga_get_common:cannot locate region: ./vim.r1.d1 [18656:18511 ,1:1 ]:
application called MPI_Abort(comm=0x84000000, -991) - process 179
srun: error: prod2-0101: task 212: Exited with exit code 33
srun: error: prod2-0029: task 25: Exited with exit code 33
srun: error: prod2-0096: tasks 173,179: Exited with exit code 33
From what I can find online this seems to be also related to memory (even though MA 'test' passed) and CCSD iterations started. Does DIIS require additional memories?
Thank you
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