[gmx-users] restart error

ingram ingram at fhi-berlin.mpg.de
Thu Jun 23 02:34:21 CEST 2016


Dear Grommunity,

When I try and restart with the command "mpiexec -np 192 mdrun_mpi -v 
-deffnm md_golp_vacuo -s topol.tpr -cpi md_golp_vacuo.cpt -multidir 
simann59 simann60 simann61 simann62 simann63 simann64 simann65 simann66 
simann67 simann68 simann69 simann70 simann71 simann72 simann73 simann74" 
I get the error " Fatal error: Can't read 187477 bytes of 
'md_golp_vacuo.log' to compute checksum". I then see that the 
simulations where this occurs are much behind the others, for example:

            Step           Time         Lambda
        31000000    31000.00000        0.00000
            Step           Time         Lambda
        32000000    32000.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000
            Step           Time         Lambda
        57500000    57500.00000        0.00000

I have already posted about this issue, and I thought I had made the 
mistake. But I believe this to be a bug in GROMACS but please tell me if 
this still seems like a user error and not GROMACS. I am using GROMACS 
5.1.2

Best

Teresa



More information about the gromacs.org_gmx-users mailing list