[gmx-users] RE: Re: RE: Re: RE: About the binary identical results by restarting from the checkpoint file

-ur-k...@mail.gmail.com Content-Type: text/plain; charset=ISO-8859-1 On Sat, Jun 15, 2013 at 9:00 PM, Cuiying Jian cuiying_j...@hotmail.comwrote: Hi Mark, I test the simulations again using Berendsen thermostat -- Still, I cannot get binary identical results. I do two sets

[gmx-users] RE: Re: RE: About the binary identical results by restarting from the checkpoint file

-8859-1 On Mon, Jun 3, 2013 at 6:59 PM, Cuiying Jian cuiying_j...@hotmail.comwrote: Hi Mark, Thanks for your reply. I tested restarting simulations with .cpt files by GROMACS 4.6.1. and the problems are still there, i.e. I cannot get binary identical results from restarted simulations

[gmx-users] RE: About the binary identical results by restarting from the checkpoint file

gen_seed = -1 Is there something wrong with my .mdp file or my command? Thanks a lot. Cheers, Cuiying On Sun, Jun 2, 2013 at 10:37 PM, Cuiying Jian cuiying_j...@hotmail.com wrote: Hi GROMACS Users, These days, I am testing restarting simulaitions with .cpt files

[gmx-users] RE: About the binary identical results by restarting from the checkpoint file

Is there something wrong with my .mdp file or my command? Thanks a lot. Cheers, Cuiying On Sun, Jun 2, 2013 at 10:37 PM, Cuiying Jian cuiying_j...@hotmail.comwrote: Hi GROMACS Users, These days, I am testing restarting simulaitions with .cpt files. I already set nlist=1 in the .mdp file. I can

[gmx-users] RE: About the binary identical results by restarting from the checkpoint file

= 1.0 ; generate velocity is on at 300 K. gen_vel = yes gen_temp = 300.0 gen_seed = -1 Is there something wrong with my .mdp file or my command? Thanks a lot. Cheers, Cuiying On Sun, Jun 2, 2013 at 10:37 PM, Cuiying Jian cuiying_j...@hotmail.comwrote

[gmx-users] About the binary identical results by restarting from the checkpoint file

Hi GROMACS Users, These days, I am testing restarting simulaitions with .cpt files. I already set nlist=1 in the .mdp file. I can restart my simulations (which are stopped manually) with the following commands (version 4.0.7): mpiexec mdrun_s_mpi -v -s md.tpr -cpt 0 -cpi md.cpt -deffnm md