From: Jiyong Park (jiyongpark.77_at_gmail.com)
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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