Hi all,
The issue I have run into is that after about 30 ps of the run, the generated dump and restart files are empty. However, the system seems to be stable, as the run is not terminated, no big energy fluctuations are observed and the specified data is properly recorded in the thermo file. I’m wondering what could be the cause of this problem.
I’d truly appreciate your response.
Best Regards,
Monir
Please attach/paste your input script – nobody can help without seeing one.
Ray
Hi Ray,
Thanks for your response. The input script is as follows:
log KCWK.dat
units real
atom_style full
boundary p p p
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_style lj/cut/coul/long 8.5
kspace_style ewald 1.0e-4
pair_modify mix arithmetic
read_restart Restart.33000
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 1
fix 1 all npt temp 298.15 298.15 100 iso 1.0 1.0 100
compute PE all pe/atom
dump 1 all custom 5000 KCWK.* id x y z c_PE
dump 2 all xyz 5000 KCWK.xyz
thermo 1000
thermo_style custom step temp press pe cella cellb cellc
restart 1000 Restart.*
run 1500000 upto
and these are the specifications of the box in the data file:
46584 atoms
23608 bonds
11000 angles
3000 dihedrals
0 impropers
8 atom types
3 bond types
2 angle types
1 dihedral types
-0.005353627 61.836646373 xlo xhi
-0.048488662 71.486511885 ylo yhi
4.336244485 130.452544485 zlo zhi
0.168925245 0.000000000 0.000000000 xy xz yz
…
I’d appreciate your help.
Best Regards,
Monir