temperature in NVT and NVE

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peiwei you

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Jun 30, 2020, 9:26:40 AM6/30/20

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Dear all,

When I copy the <q shape=...> and <p shape=..> matrixes in NVT results into the NVE simulation input file, the temperature changes from 100K(NVT) to 60K(NVE).

To my knowledge, the calculations of temperature in properties are all referred to kinetic energies. Why the temperature is different while I restart from the NVT to NVE?

Best wishes,

Peiwei You.

venkat kapil

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Jul 23, 2020, 4:53:43 AM7/23/20

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Can you share your setup and your i-PI inputs ?

peiwei you

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Aug 12, 2020, 3:08:15 AM8/12/20

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Dear venkat kapil,

I copy the <q shape=...> and <p shape=..> matrixes in NVT results (ipi.restart.chk_9) into the NVE input file (input-ipi.xml). The result of NVE (ipi.out) shows the temperature is 59 K. Actually I think it should be 100 K.