unable to open restart.colvars

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Dec 31 2018 - 01:47:21 CST

• Next message: Jim Phillips: "Re: Running QM-MM MOPAC on a cluster"
• Previous message: Francesco Pietra: "QM-MM with MOPAC"
• Next in thread: Victor Kwan: "Re: unable to open restart.colvars"
• Reply: Victor Kwan: "Re: unable to open restart.colvars"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi all:
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:
File
 exists

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
francesco pietra

• Next message: Jim Phillips: "Re: Running QM-MM MOPAC on a cluster"
• Previous message: Francesco Pietra: "QM-MM with MOPAC"
• Next in thread: Victor Kwan: "Re: unable to open restart.colvars"
• Reply: Victor Kwan: "Re: unable to open restart.colvars"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:24 CST