Crashes with dihedral PC

From: Jiyong Park (
Date: Tue Nov 15 2016 - 20:28:32 CST

Dear NAMD developers,

  Hello. I've been using dihedral PC (dPC)+metadynamics algorithm
  in NAMD v2.9 and decided to migrate toward the latest version.

  While testing v2.12, I recognize my simulation crashes
  at the first step of energy calculations.

  Attached links please find the top portions of the output messages

  NAMD_2.12b2.out.w_dPC shows the output message from
  v2.12b2 that is compiled with mvapich2+icc+cuda. I also tested the
  precompiled executables provided by the NAMD website, that
  resulted the same error messages.

  NAMD_2.9.out.w_dPC shows the output messages from v2.9.
  The simulation went through for 75k steps without any problem.

  NAMD_2.12b2.out.wo_dPC shows the output message without
  the dihedral PC colvar. In this case, the simulation worked well
  for 75k steps.

All the best,

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