[CP2K-user] NPT_F ENSEMBLE for QM/MM simulations

[Amami Haruka]

I have a problem where the QM/MM calculations run fine with NPT_F ENSEMBLE 
for however long that you want it to be (say 20000 steps). However, if you 
stop the simulations halfway (say 10000 steps). Restarting the simulations 
with the restart file will give you CPASSERT failed error.

I have tried various systems and it seems that this is an error that only 
occurs when using NPT_F ENSEMBLE for QM/MM simulations. 
Running NPT_I ENSEMBLE for QM/MM simulations running fine.

So I have provided two input files which are for on the NPT-1.restart from 
the tutorial https://www.cp2k.org/howto:biochem_qmmm.

monitor_NPT_I.inp

&MOTION
  &MD
    ENSEMBLE NPT_I
    &BAROSTAT
      PRESSURE [bar] 1.0
    &END BAROSTAT
&END MD

works fine
monitor_NPT_F.inp
&MOTION
  &MD
    ENSEMBLE NPT_F
    &BAROSTAT
      PRESSURE [bar] 1.0
      VIRIAL XYZ
    &END BAROSTAT
  &END MD

won't work and would give Error in diagonalisation  .
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