[gmx-users] T-REMD stalled - no trr files generated

[Daniel Burns]

Hi,

I have a system containing a dimer totaling about 600 residues solvated
with 32,000 water molecules.  I have 72 replicas that are spread between
300 - 406 K.  Each replica is running on 5 Intel Skylake 6140 cores.  The
simulations have been running for 14 hours and no trr files have been
generated and the md logs have not moved past the "maximum allowed distance
for charge groups involved in interactions" section.

I have run quick trials with only 4 replicas that did successfully write
trajectories and perform exchanges but the full 72 replica run never seems
to get moving.

Any thoughts?

Thank you,

Dan