Necessary memory estimation
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Is there a way to estimate the necessary RAM to run a job, given specifications of this job as: number and types of atoms in the assymetric unit cell, basis sets, exchange and correlation functional, number of k-points, MPI tasks and number of threads?
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Hi,
While there is no option to estimate the necessary memory, there are a couple of advanced printing options to monitor the memory used step-by-step throughout the calculation. Please, refer to the MEMOPRT and MEMOPRT2 keywords in the User's Manual.
Let me know if this helps,
