Problem with 'Thermo and fix ave not computed at compatible times' in LAMMPS

I followed the tutorial (https://github.com/lammps/lammps/blob/develop/examples/KAPPA/in.heat) to compute the thermal conductance of bilayer graphene sandwiched by Al2O3 on both sides along the z axis.Here is my input file.

variable x equal 47.59variable y equal 41.214148966101variable z equal 136.636variable t equal 300.0#Setup parametersunits metalatom_style atomicread_data atomic_structure_atomicmass 1 16.0mass 2 27.0mass 3 12.0mass 4 12.0velocity all create $t 87287pair_style hybrid/overlay lj/cut 12.0 morse 6.287 tersoff shift -0.0462pair_coeff 1 1 lj/cut 0.00844 3.541pair_coeff 1 2 lj/cut 0.0135951 4.02pair_coeff 1 3 lj/cut 0.0 1.0pair_coeff 1 4 lj/cut 0.0 1.0pair_coeff 2 2 lj/cut 0.0218989 4.499pair_coeff 2 3 morse 0.4691 1.738 2.246pair_coeff 2 4 morse 0.4691 1.738 2.246pair_coeff * * tersoff ./Copt.tersoff NULL NULL C Cneighbor 0.3 binneigh_modify delay 0 every 1#energy minimizationfix 5 all box/relax iso 0.0 vmax 0.001minimize 1.0e-4 1.0e-6 1000 100000unfix 5#layers for heat fluxregion hot block INF INF INF INF 28.69356 42.12042884region cold block INF INF INF INF 98.51465116 111.50565116compute Thot all temp/region hotcompute Tcold all temp/region cold#1st equilibirum runfix 1 all nvt temp $t $t 100.0thermo 10run 100000velocity all scale $tunfix 1#2nd equilibrium runfix 1 all nvefix hot all heat 1 1.0 region hotfix cold all heat 1 -1.0 region coldthermo_style custom step temp c_Thot c_Tcoldthermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_coldthermo 10run 10000#thermal conductivity calculationcompute ke all ke/atomvariable temp atom c_ke/1.5/8.617333262145e-5compute layers all chunk/atom bin/1d z lower 0.02 units reducedfix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heatvariable tdiff equal f_2[20][3]-f_2[36][3]fix ave all ave/time 10 100 1000 v_tdiff ave running start 13000variable kappa equal 1.0/(lx*ly)*lz/f_avethermo_style custom step temp c_Thot c_Tcold v_tdiff f_avethermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold &              colname v_tdiff dTemp_step colname f_ave dTemprun 200000print "Running average thermal conductivity: $(v_kappa:%.4f)"

I received the following error message after I launched the calculation.

LAMMPS (2 Aug 2023)variable x equal 47.59variable y equal 41.214148966101variable z equal 136.636variable t equal 300.0#Setup parametersunits metalatom_style atomicread_data atomic_structure_atomicReading data file ...  triclinic box = (0 0 0) to (47.59 41.214149 136.636) with tilt (-23.795 0 0)WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (../domain.cpp:220)  1 by 1 by 1 MPI processor grid  reading atoms ...  19600 atoms  read_data CPU = 0.199 secondsmass 1 16.0mass 2 27.0mass 3 12.0mass 4 12.0velocity all create $t 87287velocity all create 300 87287#pair_style hybrid/overlay lj/cut 10.0 morse 6.287 tersoff shift -0.0462 kolmogorov/crespi/z 20.0pair_style hybrid/overlay lj/cut 12.0 morse 6.287 tersoff shift -0.0462pair_coeff 1 1 lj/cut 0.00844 3.541pair_coeff 1 2 lj/cut 0.0135951 4.02pair_coeff 1 3 lj/cut 0.0 1.0pair_coeff 1 4 lj/cut 0.0 1.0pair_coeff 2 2 lj/cut 0.0218989 4.499pair_coeff 2 3 morse 0.4691 1.738 2.246pair_coeff 2 4 morse 0.4691 1.738 2.246pair_coeff * * tersoff ./Copt.tersoff NULL NULL C Cneighbor 0.3 binneigh_modify delay 0 every 1#energy minimizationfix 5 all box/relax iso 0.0 vmax 0.001minimize 1.0e-4 1.0e-6 1000 100000Neighbor list info ...  update: every = 1 steps, delay = 0 steps, check = yes  max neighbors/atom: 2000, page size: 100000  master list distance cutoff = 12.3  ghost atom cutoff = 12.3  binsize = 6.15, bins = 12 7 23  6 neighbor lists, perpetual/occasional/extra = 6 0 0  (1) pair lj/cut, perpetual, skip from (4)      attributes: half, newton on      pair build: skip      stencil: none      bin: none  (2) pair morse, perpetual, skip from (5)      attributes: half, newton on, cut 6.587      pair build: skip      stencil: none      bin: none  (3) pair tersoff, perpetual, skip from (6)      attributes: full, newton on, cut 2.4      pair build: skip      stencil: none      bin: none  (4) neighbor class addition, perpetual      attributes: half, newton on      pair build: half/bin/newton/tri      stencil: half/bin/3d/tri      bin: standard  (5) neighbor class addition, perpetual, trim from (4)      attributes: half, newton on, cut 6.587      pair build: trim      stencil: none      bin: none  (6) neighbor class addition, perpetual      attributes: full, newton on, cut 2.4      pair build: full/bin/atomonly      stencil: full/bin/3d      bin: standardWARNING: Energy due to 1 extra global DOFs will be included in minimizer energies (../min.cpp:225)Per MPI rank memory allocation (min/avg/max) = 87.58 | 87.58 | 87.58 Mbytes   Step          Temp          E_pair         E_mol          TotEng         Press          Volume             0   300            18675574       0              18676334       4.5038706e+08  267995.3           1000   300            355.71228      0              1115.7232      7818.4545      2143962.4    Loop time of 192.986 on 1 procs for 1000 steps with 19600 atoms99.8% CPU use with 1 MPI tasks x no OpenMP threadsMinimization stats:  Stopping criterion = max iterations  Energy initial, next-to-last, final =       18675574.3392642   370.713719775112   355.712282174799  Force two-norm initial, final = 2.2600666e+08 14933.478  Force max component initial, final = 2.2600657e+08 14933.459  Final line search alpha, max atom move = 6.6359114e-08 0.00099097112  Iterations, force evaluations = 1000 1000MPI task timing breakdown:Section |  min time  |  avg time  |  max time  |%varavg| %total---------------------------------------------------------------Pair    | 81.011     | 81.011     | 81.011     |   0.0 | 41.98Neigh   | 109.55     | 109.55     | 109.55     |   0.0 | 56.77Comm    | 0.48548    | 0.48548    | 0.48548    |   0.0 |  0.25Output  | 0.00010763 | 0.00010763 | 0.00010763 |   0.0 |  0.00Modify  | 0          | 0          | 0          |   0.0 |  0.00Other   |            | 1.938      |            |       |  1.00Nlocal:          19600 ave       19600 max       19600 minHistogram: 1 0 0 0 0 0 0 0 0 0Nghost:          13422 ave       13422 max       13422 minHistogram: 1 0 0 0 0 0 0 0 0 0Neighs:              0 ave           0 max           0 minHistogram: 1 0 0 0 0 0 0 0 0 0Total # of neighbors = 0Ave neighs/atom = 0Neighbor list builds = 539Dangerous builds = 78unfix 5#layers for heat fluxregion hot block INF INF INF INF 28.69356 42.12042884region cold block INF INF INF INF 98.51465116 111.50565116compute Thot all temp/region hotcompute Tcold all temp/region cold#1st equilibirum runfix 1 all nvt temp $t $t 100.0fix 1 all nvt temp 300 $t 100.0fix 1 all nvt temp 300 300 100.0thermo 10run 100000Per MPI rank memory allocation (min/avg/max) = 95.1 | 95.1 | 95.1 Mbytes   Step          Temp          E_pair         E_mol          TotEng         Press           1000   300            355.71228      0              1115.7232      7818.4545          1010   289.14242      383.22878      0              1115.7334      7898.4387          1020   262.83777      449.97678      0              1115.842       8094.8676......    110980   1884.322       1864.0873      1986.5247        110990   1881.9124      1881.575       1937.1548        111000   1882.1765      1886.5183      1926.9182    Loop time of 490.656 on 1 procs for 10000 steps with 19600 atomsPerformance: 1.761 ns/day, 13.629 hours/ns, 20.381 timesteps/s, 399.465 katom-step/s100.0% CPU use with 1 MPI tasks x no OpenMP threadsMPI task timing breakdown:Section |  min time  |  avg time  |  max time  |%varavg| %total---------------------------------------------------------------Pair    | 119.07     | 119.07     | 119.07     |   0.0 | 24.27Neigh   | 350.79     | 350.79     | 350.79     |   0.0 | 71.49Comm    | 4.3024     | 4.3024     | 4.3024     |   0.0 |  0.88Output  | 0.41462    | 0.41462    | 0.41462    |   0.0 |  0.08Modify  | 13.986     | 13.986     | 13.986     |   0.0 |  2.85Other   |            | 2.1        |            |       |  0.43Nlocal:          19600 ave       19600 max       19600 minHistogram: 1 0 0 0 0 0 0 0 0 0Nghost:          16269 ave       16269 max       16269 minHistogram: 1 0 0 0 0 0 0 0 0 0Neighs:              0 ave           0 max           0 minHistogram: 1 0 0 0 0 0 0 0 0 0Total # of neighbors = 0Ave neighs/atom = 0Neighbor list builds = 4670Dangerous builds = 2#thermal conductivity calculationcompute ke all ke/atomvariable temp atom c_ke/1.5/8.617333262145e-5compute layers all chunk/atom bin/1d z lower 1.0 units reducedfix 2 all ave/chunk 10 100 1000 layers v_temp file profile.heatvariable tdiff equal f_2[20][3]-f_2[36][3]fix ave all ave/time 10 100 1000 v_tdiff ave running start 13000variable kappa equal 1.0/(lx*ly)*lz/f_avethermo_style custom step temp c_Thot c_Tcold v_tdiff f_aveWARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:903)thermo_modify colname c_Thot Temp_hot colname c_Tcold Temp_cold               colname v_tdiff dTemp_step colname f_ave dTemprun 3000000ERROR: Thermo and fix ave not computed at compatible times (../thermo.cpp:301)Last command: run 3000000

I ran the tutorial and the calculation could be done successfully.

Would anyone please tell me why the 'Thermo' and 'fix ave' command conflicts in my case? Thank you in advance.