Hi Mark, thanks a lot for your reply. I checked the 4.0.7 version installed on blugene and it also doesnt write checkpoints during simulations. How it was compiled by support team i dont know, but in my compilation i mostly used options from gromacs wiki page. I think i'll not trace this issue now (due to time lack), but use tpbconv for continuation runs. I though that someone perhaps knows already solution.
Best regards, Leonid Mark Abraham wrote: > On 25/03/2010 10:01 PM, Dr. Leonid Yelash wrote: > >> Hello everybody, >> >> does anyone have a similar problem writing checkpoints >> from Gromacs 4.0.7? >> >> I have two Gromacs versions, 4.0.5 and 4.0.7, compiled for >> bluegene. The 4.0.5 writes state.cpt during mdrun and at >> the end of simulation too. The 4.0.7 does it at the end of the >> run only, but not during the simulation. All input files >> (grompp.mdp, topol.top, conf) used to start mdrun are same. >> To set/change the -cpt option of mdrun didnt help. >> >> Will appreciate for any hint ! >> > > I'm not aware of any BlueGene-related issue here. It's possible > something is causing the I/O buffering to work differently. You could > test this by starting a sufficiently long 4.0.7 simulation and seeing > what happens when you kill its job in LoadLeveler. Were the two > compilations done the same way linking to the same libraries? > > Also, do see if anything here > http://www.gromacs.org/About_Gromacs/Release_Notes/Revisions_in_4.0 > pertains to your situation. > > Mark > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users 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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
