read_restart, read_data result in different temperature at the start of new run

Hi,

I'm having this really annoying problem with restarting my simulation. Previous run ends with temperature value around 2081 K. When I restart the simulation with read_restart from binary restart file I get:

#Pt drop melt - continue
read_restart restart.Pt_r7.399
  orthogonal box = (-196 -196 -196) to (196 196 196)
  2 by 2 by 2 processor grid
  5775 atoms
pair_style eam/alloy
pair_coeff * * Pt.lammps.eam_alloy Pt

neighbor 1 bin

timestep 0.001

Hi,

I'm having this really annoying problem with restarting my simulation. Previous run ends with temperature value around 2081 K. When I restart the simulation with read_restart from binary restart file I get:

#Pt drop melt - continue
read_restart restart.Pt_r7.399
orthogonal box = (-196 -196 -196) to (196 196 196)
2 by 2 by 2 processor grid
5775 atoms
pair_style eam/alloy
pair_coeff * * Pt.lammps.eam_alloy Pt

neighbor 1 bin

timestep 0.001
#---------------------------------------------
thermo 100000000

fix 1 all nve
velocity all zero linear
velocity all zero angular
run 100000
Memory usage per processor = 2.35907 Mbytes
Step Temp E_pair E_mol TotEng Press
598500000 2081.1611 -29438.936 0 -27885.665 0.95352247
598600000 2077.6714 -29436.336 0 -27885.67 -2.6478823

whereas when I use data file converted with restart2data this I observe significant drops of temperature, energies etc. (apart from step number reset - which is normal):

#Pt drop melt - continue
#read_restart restart.Pt_r7.399
read_data restart_data.Pt_r7.399
orthogonal box = (-196 -196 -196) to (196 196 196)
2 by 2 by 2 processor grid
5775 atoms
5775 velocities
pair_style eam/alloy
pair_coeff * * Pt.lammps.eam_alloy Pt

neighbor 1 bin

timestep 0.001
#---------------------------------------------
thermo 100000000

fix 1 all nve
velocity all zero linear
velocity all zero angular
run 100000
Memory usage per processor = 2.35907 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1730.3757 -5.0976512 0 2590.0164 0.16585002
100000 1727.554 -0.868607 0 2590.0137 0.16559907

I would be grateful for any help and suggestions on reasons of such a behaviour.

it is highly suspicious that your pair energy
is very different from the one in your first input.

i suspect that there something else going wrong
that you are not showing us.

axel.