Metadynamics problems

From: Alessandro Ruda (alessandro.ruda_at_su.se)
Date: Fri May 14 2021 - 04:48:18 CDT

Dear NAMD comunity,

I am running metadynamics on a set of two dihedral angles. I've tried default metadynamics and well tempered. For both of them after a few hours the run stops with errors like the following:

namd2:207125 terminated with signal 11 at PC=fc9213 SP=7ffe44263fa0. Backtrace:
/software/sse/manual/namd/2.12/i18/nsc1/namd2(_ZN12PmeRealSpace12fill_chargesEPPfS1_RiS2_PcS3_P11PmeParticle+0x2d43)[0xfc9213]
/software/sse/manual/namd/2.12/i18/nsc1/namd2(_ZN12PmeRealSpace12fill_chargesEPPfS1_RiS2_PcS3_P11PmeParticle+0x2d43)[0xfc9213]

and the log file states:

mpprun info: Job terminated with error

Normal molecular dynamics works well so it must be related to metadynamics. This is the colvar file that i used:
--------------------------------------------------------------------------------------------------------------------------------------

colvarsTrajAppend off

colvar {
   name Psi
   width 2.5
   dihedral {
      group1 {
         atomnumbers { 32 }
      }
      group2 {
         atomnumbers { 22 }
      }
      group3 {
         atomnumbers { 20 }
      }
      group4 {
         atomnumbers { 21 }
      }
   }
    lowerBoundary -180
    upperBoundary 180

}

colvar {
   name Phi
   width 2.5
   dihedral {
      group1 {
         atomnumbers { 33 }
      }
      group2 {
         atomnumbers { 32 }
      }
      group3 {
         atomnumbers { 22 }
      }
      group4 {
         atomnumbers { 20 }
      }
   }
 lowerBoundary -180
   upperBoundary 180
}

metadynamics {
wellTempered on
biasTemperature 1490
name metaPhiPsi
colvars Phi Psi
hillWeight 0.01
hillwidth 1.0
saveFreeEnergyFile no
dumpFreeEnergyFile yes #When useGrids and this option are on, the PMF is written every colvarsRestartFrequency steps to the file outputName.pmf
writeHillsTrajectory on
newHillFrequency 100
---------------------------------------------------------------------------------------------------------------------------------------

I have tried with different hillWeight values and the problem stays.
Can I do something or should I restart from the last step and continue running and, in doing so,
how can I keep the old colvars data so that I restart from the last points collected?

Thank you in advance,

All the best,
Alex

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