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Topics - Daqiang

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Input files and parameters / Makegrid
« on: April 24, 2018, 01:34:24 PM »
Dear David,

When FEYNMAN HIBBS LENNARD JONES was used, is the Makegrid still working?

Thanks,
Daqiang

2
Output files / ENERGY DRIFT
« on: April 07, 2018, 02:08:37 PM »
Hi Dr Dubbeldam:
   I used the RASPA2.0.3 to simulate the isotherm of acetylene. However, when the pressure is higher than about 1500 Pa, I got a warning in the output file.
   
Simulation finished,  1 warnings
WARNING: ENERGY DRIFT (INTERNAL CONSISTENCY ERROR IN THE CODE), THE SIMULATION RESULTS ARE WRONG!!

How can I resolve the warning? Adding the NumberOfCycles?

Thanks,

Daqiang

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