#-------------------------------------------------------------------------------
# Stage 1.4: NPT integration for 100 ps with a timestep of 1 fs
# Initial temperature 50 °C, final 300 °C
# Pressure 1 atm
#-------------------------------------------------------------------------------
reset_timestep 0
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo ${Nthermo}
thermo 0
fix 1 movable npt temp 323.15 573.15 100 iso 1 1 100 drag 0 mtk yes nreset 2000
fix 2 movable ave/time 1 9999 10000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 1.4_averages.txt off 1
fix 3 movable ave/time 10 1 10 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 1.4_instantaneous.txt
restart 100000 1.4.restart
dump sci all custom 10000 1.4.xyz id mol type q xs ys zs
timestep 1
run 100000
Generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
Per MPI rank memory allocation (min/avg/max) = 21.03 | 21.04 | 21.04 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 14244.081 4618.7784 1.4000149 323.15 84.037011 318.66987 747.33602 11.218305 -107.36538 0 -38.905475 0 1053.8958 446.94743
100000 100000 -5811.6078 6065.8652 1.0660241 584.15556 366.88019 522.97058 907.92077 43.106637 -72.729465 0 -29.624095 0 1768.1487 807.94314
Loop time of 127.485 on 3 procs for 100000 steps with 465 atoms
Performance: 67.773 ns/day, 0.354 hours/ns, 784.407 timesteps/s
99.7% CPU use with 3 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 60.303 | 62.048 | 62.966 | 15.7 | 48.67
Bond | 37.025 | 38.142 | 39.629 | 17.7 | 29.92
Neigh | 4.3942 | 4.4 | 4.4082 | 0.3 | 3.45
Comm | 6.3944 | 8.728 | 11.616 | 73.4 | 6.85
Output | 0.0023966 | 0.002437 | 0.0024697 | 0.1 | 0.00
Modify | 13.516 | 13.552 | 13.573 | 0.7 | 10.63
Other | | 0.6126 | | | 0.48
Nlocal: 155 ave 159 max 152 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Nghost: 3743.33 ave 3773 max 3691 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 37355.3 ave 38456 max 36750 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 112066
Ave neighs/atom = 241.00215
Ave special neighs/atom = 5.7419355
Neighbor list builds = 3043
Dangerous builds = 0
undump sci
restart 0
dump sci all custom 100000 1.4.xyz id mol type q xs ys zs
run 0
Generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
Per MPI rank memory allocation (min/avg/max) = 21.02 | 21.03 | 21.04 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
100000 100000 -5811.6078 6065.8652 1.0660241 584.15556 366.88019 522.97058 907.92077 43.106637 -72.729465 0 -29.624095 0 1768.1487 807.94314
Loop time of 1.185e-06 on 3 procs for 0 steps with 465 atoms
140.6% CPU use with 3 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Bond | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.185e-06 | | |100.00
Nlocal: 155 ave 159 max 152 min
Histogram: 1 0 1 0 0 0 0 0 0 1
Nghost: 3743.33 ave 3773 max 3691 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 37355.3 ave 38456 max 36750 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 112066
Ave neighs/atom = 241.00215
Ave special neighs/atom = 5.7419355
Neighbor list builds = 0
Dangerous builds = 0
undump sci
unfix 1
unfix 2
unfix 3
log 1.5_NPT.out