[gmx-users] P4_error for extending coarse grained MD simulations
xwxnju at gmail.com
Fri Jun 25 03:16:17 CEST 2010
How about using the last .gro file to continue your simulation?
2010/6/24 张春雷 <chunleizhang.pku at gmail.com>
> Dear GMX-users,
> This is Justin.
> I am performing coarse-grained simulation on a protein-lipid bilayer
> system. This is a MARTINI CG model.
> I have successfully completed a 360ns simulation, during which the time
> step is 30 fs.
> I would like to extend the simulation to 1micro-second. The commands I used
> $tpbconv_mpi_d -s md_360ns.tpr -extend 360000 -o md_720ns.tpr
> $mdrun_mpi_d -s md_720ns.tpr -append -e md_360ns.edr -o md_360ns.trr -g
> md_360ns.log -cpi state.cpt
> However, I received the following message:
> Checkpoint file is from part 1, new output files will be suffixed part0002.
> Getting Loaded...
> Reading file md_720ns.tpr, VERSION 4.0.3 (double precision)
> Reading checkpoint file state.cpt generated: Mon Jun 14 09:48:10 2010
> Loaded with Money
> starting mdrun 'Protein in POPE bilayer'
> 24000000 steps, 720000.0 ps (continuing from step 12000000, 360000.0 ps).
> step 12000000, remaining runtime: 0 s
> p0_6991: p4_error: interrupt SIGSEGV: 11
> I have searched the mail-list, but found no similar report. I also search
> through google, but no answer seems satisfactory.
> I once performed extending simulation for all atom simulation, and the
> method mentioned above worked.
> Is anyone familiar with MARTINI CG simulation?
> Could you give me some suggestions?
> Many thanks!
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users