[AMBER] Entropy by quasi harmonic approximations on multiple CPU

From: ABDUL BASIT <abdul48_sit.jnu.ac.in>
Date: Wed, 17 Nov 2021 10:19:59 +0530

Dear Amber Users,

I am trying to calculate the entropy by the quasi-harmonic approximation
method. The calculations are a bit slow, so I was trying to use MPI to
enhance the speed. After using 32 cores I did not find any significant gain
of speed. Whether it uses a single CPU for QH calculations or multiple CPUs
can be used?

Thanks in advance.

Abdul Basit
Research Fellow
School of Computational & Integrative Sciences
Jawaharlal Nehru University, New Delhi-110067
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Received on Tue Nov 16 2021 - 21:00:03 PST
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