Re: [gmx-users] MDrun append...

general, but figured the former and was not such a big deal, so never wrote here. Stephan Original-Nachricht Datum: Fri, 02 Mar 2012 17:31:49 +1100 Von: Mark Abraham mark.abra...@anu.edu.au An: Discussion list for GROMACS users gmx-users@gromacs.org Betreff: Re: [gmx-users

[gmx-users] MDrun append...

Dear GROMACS Friends, my MD run get crashed , I foollow following command .. mdrun -s protein_md.tpr -c protein_md.trr -e protein_md.edr -g protein_md.log -cpi -append -v the system respond in a way.. Fatal error: The original run wrote a file called 'traj.trr' which is larger than 2 GB, but

Re: [gmx-users] MDrun append...

On 2/03/2012 3:59 PM, rama david wrote: Dear GROMACS Friends, my MD run get crashed , I foollow following command .. mdrun -s protein_md.tpr -c protein_md.trr -e protein_md.edr -g protein_md.log -cpi -append -v the system respond in a way.. Fatal error: The original run wrote a file

Re:Re: [gmx-users] MDRun -append error

Hi Roland, Thanks for your reply. My log files are located in the same directory with ''traj.xtc', and the log files are readable by gromacs. I have just find out the solution for my problem. That is because there were also two backup log files named '#md_0_1.log#' and '#md_0_1.edr#'

[gmx-users] MDRun -append error

Hi, all I just restart a simulation with 'mpirun -np 8 mdrun -pd yes -s md_0_1.tpr -cpi state.cpt -append' However, the following error appears: Output file appending has been requested, but some output files listed in the checkpoint file state.cpt are not present or are named differently by

Re: [gmx-users] MDRun -append error

On Wed, Nov 16, 2011 at 4:11 PM, xianqiang xianqiang...@126.com wrote: Hi, all I just restart a simulation with 'mpirun -np 8 mdrun -pd yes -s md_0_1.tpr -cpi state.cpt -append' However, the following error appears: Output file appending has been requested, but some output files

Re: [gmx-users] mdrun append problem

Chandan Choudhury wrote: Hello gmxusers !! gmxcheck on #spc_25_eq.trr prints: (#spc_25_eq.trr is the renamed from #spc_25_eq.trr.1#. mdrun was stopped due to insufficient space) Checking file #spc_25_eq.trr trn version: GMX_trn_file (single precision) Reading frame 0 time 2000.000 #

Re: [gmx-users] mdrun append problem

Dear Justin Thanks for your reply. I didnot get any fatal error. Since, the mdrun has started (mdrun -s spc_25_eq.tpr -cpi state.cpi -c spc_25_eq.pdb -o spc_25_eq.trr -e spc_25_eq.edr -g spc_25_eq.log -append yes ), it has created new state.cpi. So I now I cannot verify it. From now, I will

Re: [gmx-users] mdrun append problem

Chandan Choudhury wrote: Dear Justin Thanks for your reply. I didnot get any fatal error. Since, the mdrun has started (mdrun -s spc_25_eq.tpr -cpi state.cpi -c spc_25_eq.pdb -o spc_25_eq.trr -e spc_25_eq.edr -g spc_25_eq.log -append yes ), it has created new state.cpi. So I now I cannot

[gmx-users] mdrun append problem

Hello gmxusers !! gmxcheck on #spc_25_eq.trr prints: (#spc_25_eq.trr is the renamed from #spc_25_eq.trr.1#. mdrun was stopped due to insufficient space) Checking file #spc_25_eq.trr trn version: GMX_trn_file (single precision) Reading frame 0 time 2000.000 # Atoms 33885 Reading frame