Hello,
I have a simple input file where I have asked for themo information to be output every 2000 timesteps, and do a custom dump every 2e5 timesteps. I am reading in a restart file and then deforming the simulation box using the two fixes below. However, my simulation stops (without errors) after only two steps.
Here is the input file:
units metal
atom_style atomic
boundary p p p
read_restart ZrCu900K.restart.34200000
change_box triclinic
pair_style eam/alloy
pair_coeff * * ZrCu.eam.alloy Zr Cu
neighbor 1.6 bin
neigh_modify every 1 delay 5 check yes
timestep 5e-3
compute pe all pe/atom
compute boxtemp all temp
compute s all pressure boxtemp
thermo_style custom step temp pe etotal press vol c_s[4]
thermo 2e3
dump 1 all custom 2e5 Shear.dump id type xu yu zu vx vy vz c_pe
dump_modify 1 sort id
fix 1 all nvt/sllod temp 100 100 1
fix 2 all deform 1 xy erate 1e-7 remap v units box
run 2e8
unfix 1
unfix 2
undump 1
E.g. here is the output for the termo data from the log file:
Memory usage per processor = 7.68854 Mbytes
Step Temp PotEng TotEng Press Volume s[4]
34200000 107.24183 -1494712.8 -1490586.4 -51.966196 5288825.9 -84.077234
34200002 107.3126 -1494715.6 -1490586.4 -50.209557 5288825.9 -78.950973
Loop time of 1.06153 on 32 procs for 2 steps with 297680 atoms
What’s more confusing is that the value of the “Step” in the log file and dump file increases from 34200000 to 34200002, instead of every 2000 steps (for log file), and every 2e5 steps for the dump.
Anyone know what I’m doing wrong here?
Thanks!,
Sven