[gmx-users] question about mdrun -append

[Baofu Qiao]

Hi all,

I meet one problem when I am using mdrun -append. In some cases, the
following error information happens, and mdrun is halted
*************************************************
Program mdrun, VERSION 4.0.5
Source code file: checkpoint.c, line: 1248
Fatal error:
Truncation of file T298.xtc failed.
*************************************************
Line 1248 in checkpoint.c is the inner loop as follows
*********************************************************************************
        if(bAppendOutputFiles) {
                for(i=0;i<nfiles;i++)  {
                        if(0 !=
truncate(outputfiles[i].filename,outputfiles[i].offset) )  {
                               gmx_fatal(FARGS,"Truncation of file %s
failed.",outputfiles[i].filename);
                        }
                }
        }
*********************************************************************************

But I don't know how to solve it. Please give some suggestions! Thanks a
lot!

The following script is used
grompp -f T298.mdp -c pre2.gro -p system.top -o T298
mpirun -np 40 mdrun -npme 12 -deffnm T298 -maxh 23.5
mpirun -np 40 mdrun -npme 12 -deffnm T298 -maxh 23.5 -cpi T298.cpt -append

regards,
Baofu Qiao