Question about lammps input file

LAMMPS LAMMPS Beginners
1

I have an in file of lammps.
My purpose is to get Tg of CC, but it throws me error:

Total # of neighbors = 1676629
Ave neighs/atom = 331.61175
Ave special neighs/atom = 5.9367089
Neighbor list builds = 623
Dangerous builds = 0
ERROR: Cannot reset timestep with active dump - must undump first (src/output.cpp:636)
Last command: reset_timestep 0

Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.

mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

Process name: [[39040,1],15]
Exit code: 1

Following is the input file.

Initialization

atom_style full
units real

pair_style lj/cut/coul/long 3.5 3.5
pair_modify mix geometric tail yes
kspace_style pppm/cg 1e-4
bond_style harmonic
angle_style harmonic
dihedral_style multi/harmonic
improper_style harmonic
special_bonds lj/coul 0.0 0.0 0.5

read_data data.lmps

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes

thermo_style custom step temp density vol press ke pe ebond evdwl ecoul elong
thermo 1000
timestep 1

Minimization

min_style cg
minimize 1e-08 1e-10 10000000 1000000000

Equilibration

reset_timestep 0

dump dump_Equilibration all custom 10000 equil.lammpstrj id mol type q xs ys zs ix iy iz
restart 1560000 Equilibration.restart

fix fLANGEVIN all langevin 1000 1000 $(100.0*dt) 723853
fix fNVELIMIT all nve/limit 0.1
fix fMOM all momentum 100 linear 1 1 1 angular
run 10000

unfix fLANGEVIN
unfix fNVELIMIT
unfix fMOM

reset_timestep 0

fix step1 all nvt/sllod temp 1000 1000 $(100.0*dt)
run 50000
unfix step1

fix step2 all nvt/sllod temp 600 600 $(100.0*dt)
run 50000
unfix step2

fix step3 all npt/sllod temp 600 600 (100.0*dt) iso 986.92326 986.92326 (100.0*dt)
run 50000
unfix step3

fix step4 all nvt/sllod temp 1000 1000 $(100.0*dt)
run 50000
unfix step4

fix step5 all nvt/sllod temp 600 600 $(100.0*dt)
run 100000
unfix step5

fix step6 all npt/sllod temp 600 600 (100.0*dt) iso 29607.697799999998 29607.697799999998 (100.0*dt)
run 50000
unfix step6

fix step7 all nvt/sllod temp 1000 1000 $(100.0*dt)
run 50000
unfix step7

fix step8 all nvt/sllod temp 600 600 $(100.0*dt)
run 100000
unfix step8

fix step9 all npt/sllod temp 600 600 (100.0*dt) iso 49346.163 49346.163 (100.0*dt)
run 50000
unfix step9

fix step10 all nvt/sllod temp 1000 1000 $(100.0*dt)
run 50000
unfix step10

fix step11 all nvt/sllod temp 600 600 $(100.0*dt)
run 100000
unfix step11

fix step12 all npt/sllod temp 600 600 (100.0*dt) iso 24673.0815 24673.0815 (100.0*dt)
run 5000
unfix step12

undump dump_Equilibration

TgMeasurement

dump dump_TgMeasurement all custom 10000 Tg_measurement.lammpstrj id mol type q xs ys zs ix iy iz
restart 26000000 TgMeasurement.restart

variable Rho equal density
variable Temp equal temp
fix fDENS all ave/time 2500 100 500000 v_Temp v_Rho file temp_vs_density.txt

label loop
variable a loop ((450-250)/10+1) variable b equal ((450-10*($a-1)))
unfix fDENS
fix fNPT all npt/sllod temp $b b (100.0dt) iso $b b (10b) run ((5*10**6))
unfix fNPT
next a
jump SELF loop
variable a delete

undump dump_TgMeasurement

2

Please use the format </> button for showing the code. Your post is a mess.

That is not hard to understand. Just get rid of the first reset_timestep 0, or move undump dump_Equilibration before that command.

4

And my appologize again for bad formatting.

5

Thanks so much for you suggestion.

BTW: Will be that possible if I may keep in touch with you? I am an NLP researcher so I am not that familiar with LAMMPS and Computer Chemistry tools. I am learning.