Dear users,
When the calculation runs to minimize, the error is not displayed all the time, or it exits. The calculation has not been continued for a long time. I don’t know where the setting is wrong. Running other files can complete minimize.
Setting up cg style minimization …
Unit style : real
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.43 | 13.71 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 268900.17 19302.037 288202.21 59620.621
The calculation is no longer carried out, I tried to modify some data, but did not solve this phenomenon
The in file is:
dimension 3
boundary p p p
units real
atom_style full
read_data angle8000.data
neighbor 2 bin
neigh_modify delay 0 every 1
pair_style lj/cut/tip4p/long 2 1 1 1 0.125 8.5
pair_coeff 1 1 0.0 0.0
pair_coeff 1 2 0.0 0.0
pair_coeff 2 2 0.1852 3.1589
bond_style harmonic
bond_coeff 1 450 0.9527
angle_style harmonic
angle_coeff 1 55 104.52
kspace_style pppm/tip4p 1.0e-4
minimize 1.0e-7 1.0e-7 1000 1000
print “minimize is OK”
fix 1 all shake 0.0001 20 10 b 1 a 2
variable t equal 300.0
velocity all create ${t} 12345 rot yes mom yes dist gaussian
thermo 100
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
dump 1 all atom 100 dump.lammpstrj
fix 2 all npt temp $t t (100*dt) iso 1 1 800
timestep 1
run 20000
write_restart restart1.file
Many thanks,
sincere guanguan