gmx order -sl indexing out of bounds
I am having problems when running "gmx_order" utility. When I give the command -sl to divide the box into slices the utility works properly only for certain values and for others not.
If option -sl 200 is selected the error presents but if a greater number as 250 is put in, the utility runs without any problem.
Hope to find a solution in the meanwhile by myself.
#1 Updated by Mark Abraham over 3 years ago
- Status changed from New to Accepted
I can reproduce this with release-5-1 HEAD with
gmx order -s nvt3mix.tpr -n order.ndx -sl 200 -f nvt3mix.trr. The indexing of
slCount[slice] at line 650 goes out of bounds, specifically slice is -1 for the frame with time 19062.
My first thought was that's because the trajectory doesn't conform to whatever (undocumented) PBC preconditions this tool has, but actually line 649 looks problematic. slice must be negative for any sufficiently small z_ave. I don't know whether the slices are intended to start at the box edge, or the box edge is the middle of the first slice, so I can't suggest a fix.
For that frame:
Breakpoint 2, calc_order (fn=0x65cec0 "nvt3mix.trr", index=0x65cf70, a=0x6ce7b0, order=0x7fffffffddc8, slOrder=0x7fffffffddc0, slWidth=0x7fffffffddbc, nslices=200, bSliced=1, bUnsat=0, top=0x65afd0, ePBC=0, ngrps=7, axis=2, permolecule=0, radial=0, distcalc=0, radfn=0x0, distvals=0x7fffffffdb20, oenv=0x65ce80) at /home/marklocal/git/r51/src/gromacs/gmxana/gmx_order.c:650 650 slCount[slice]++; /* determine slice, increase count */ (gdb) print slice $1 = -1 (gdb) print t $2 = 19062 (gdb) print axis $3 = 2 (gdb) print box[axis][axis] $4 = 20 (gdb) print z_ave $5 = 0.0176316798 (gdb) print z1 $6 = 0.132036507 (gdb) print z2 $7 = -0.0967731476 (gdb) print *slWidth $8 = 0.100000001