From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Dec 31 2018 - 01:47:21 CST
During npt equilibration with restraints (single node of a cluster with 36
core and four tesla gpus, namd night build) the simulation crashed with
colvars: Writing the state file "./npt_restr-02.restart.colvars.state".
FATAL ERROR: Unable to open text file ./npt_restr-02.restart.colvars.state:
These are three distance colvars for both ligands.
This problem did not occur with npt_restr-01. Also, it did not occur with
npt_restr-02 in a series of related simulations (same receptor and ligand,
with the latter in a different pose).
I understand that I am providing little info, but I was unable to find any
error in the input, or previous, files.
Thanks for any suggestion
This archive was generated by hypermail 2.1.6 : Mon Sep 16 2019 - 23:20:13 CDT