memory usage in reax/c

LAMMPS LAMMPS Mailing List Mirror
1

Dear Sirs,

I would like to ask what might be a possible cause for linearly
increasing virtual memory amount upon box volume change in a reax/c
simulation of a periodic system (I attach the input and output files),
which causes it to crash. I do observe that the memory remains constant
between the volume changes. The lammps version is 22 Aug 2012.
Thank you,

Osvalds Verners

control.lmp (1.43 KB)

data.restart (318 KB)

ffield (21.2 KB)

in.combined (1.08 KB)

stretch_Al2O3_hole_h2o_xf.sh.o1200053 (2.81 MB)

2

Ray can probably look at this.

Steve

3

Hi Osvalds,

The problem only presents itself when qeq/reax is used with the volume
change; there seems to be a memory related issue or leak in qeq/reax.
Allow me some more time to fix it, thanks.

Ray

4

Hi Osvalds,

I have checked fix_qeq_reax throughly with both naked eye and
Valgrind, a memory leak checker, and it came out clean.

Try with the following command, with which the virtual memory does not
increase between runs and all allocated arrays are properly
deallocated/freed at the end.

Thanks,
Ray

5

Dear Sirs,
        
        this seems to have fixed the memory problem.
        Thanks,
        
        Osvalds Verners