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chandkc / X-ESS

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Simulation stops at 88% if MMPBSA is selected #114

Closed MahimaKori closed 1 year ago

MahimaKori commented 1 year ago

Machine - PIPL03 PRinS_V_bs_Ubuntu_20_04_x64

  1. MD simulation is not working if I select MMPBSA, it stops at 88% and shows simulation completed. I took the same complex for MD simulation without MMPBSA then it worked.
  2. The estimated time was showing 13 hours however the simulation got completed in 2 hrs (2 complex for 1 ns each)

MD_MMPBSA MD_EstimatedTime MD_completed

chandkc commented 1 year ago

MMPBSA issue is resolved.