Dear users:
I’ve run a simulation that includes fix box/relax and minimization using lammps-21Jul10, lammps-28Sep10, and lammps-7Oct10. I’ve found that in both the 28Sep10 and 7Oct10 the minimization does not change the size of my box during the minimization. However, running the same script with the earlier 21Jul10 the box dimensions do change. Has fix box/relax or minimize (or related files) changed since July?
Thanks,
Shawn P Coleman
University of Arkansas
Mechanical Engineering
Can you post a simple input script that illustrates
the problem?
Steve
Thanks for your attention. Below is a simple script I used. I have also attached the input and the log files for the two runs I performed.
Shawn P Coleman
University of Arkansas
Mechanical Engineering
log log.Ni_3.4_21Jul10
units metal
boundary p p p
atom_style atomic
lattice fcc 3.0
region ss prism 0 50 0 50 0 50 0 0 0
create_box 1 ss
create_atoms 1 region ss
pair_style eam
pair_coeff * * /home/sxc033/lammps-21Jul10/potentials/Ni_u3.eam
thermo 1
thermo_style custom step atoms temp press lx ly lz xy xz yz pe ke etotal vol fmax
thermo_modify lost warn flush yes
fix 1 all box/relax tri 0 vmax 0.0001
min_modify line quadratic
minimize 0 0 1000 1000
thermo 1
thermo_style custom step atoms temp press lx ly lz xy xz yz pe ke etotal vol fmax
thermo_modify lost warn flush yes
unfix 1
min_modify line quadratic
minimize 0 0 1000 1000
##END OF INPUT ##
in.NiMin (667 Bytes)
log.Ni_3.4_7Oct10 (3.76 KB)
log.Ni_3.4_21Jul10 (192 KB)
Found the bug - one character in a change due to
some other add-on. The mask value for what fix box/relax
does got changed.
See the 10Oct10 patch.
Thanks,
Steve