# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.956557989120483*${_u_distance}
variable latticeconst_converted equal 4.956557989120483*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.95655798912048
Lattice spacing in x,y,z = 4.95656 4.95656 4.95656
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.040498 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121770.075324551    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*1*${_u_distance})
variable      V0_metal equal 121770.075324551/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121770.075324551*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121770.075324551 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.2073
  ghost atom cutoff = 10.2073
  binsize = 5.10366, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.2073
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7542.7065   -7542.7065   -7673.5626   -7673.5626       253.15       253.15    121770.08    121770.08    1147.8061    1147.8061 
    1000   -7395.6805   -7395.6805   -7526.5941   -7526.5941    253.26123    253.26123    123359.38    123359.38    682.47162    682.47162 
Loop time of 16.5965 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.206 ns/day, 4.610 hours/ns, 60.254 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.303     | 16.303     | 16.303     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049185   | 0.049185   | 0.049185   |   0.0 |  0.30
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.194      | 0.194      | 0.194      |   0.0 |  1.17
Other   |            | 0.05043    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7395.6805   -7395.6805   -7526.5941   -7526.5941    253.26123    253.26123    123359.38    123359.38    682.47162    682.47162 
    2000   -7418.7933   -7418.7933   -7544.6339   -7544.6339    243.44716    243.44716    123493.33    123493.33    -452.3525    -452.3525 
Loop time of 14.8599 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.814 ns/day, 4.128 hours/ns, 67.295 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.577     | 14.577     | 14.577     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090333   | 0.090333   | 0.090333   |   0.0 |  0.61
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15233    | 0.15233    | 0.15233    |   0.0 |  1.03
Other   |            | 0.0403     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559846 ave 559846 max 559846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559846
Ave neighs/atom = 139.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7418.7933   -7418.7933   -7544.6339   -7544.6339    243.44716    243.44716    123493.33    123493.33    -452.3525    -452.3525 
    3000   -7407.1202   -7407.1202   -7533.9036   -7533.9036    245.27106    245.27106    123276.56    123276.56    683.97321    683.97321 
Loop time of 14.4239 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.990 ns/day, 4.007 hours/ns, 69.330 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.196     | 14.196     | 14.196     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049599   | 0.049599   | 0.049599   |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15733    | 0.15733    | 0.15733    |   0.0 |  1.09
Other   |            | 0.02046    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559684 ave 559684 max 559684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559684
Ave neighs/atom = 139.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7407.1202   -7407.1202   -7533.9036   -7533.9036    245.27106    245.27106    123276.56    123276.56    683.97321    683.97321 
    4000   -7407.0684   -7407.0684   -7542.8147   -7542.8147    262.61045    262.61045    123561.33    123561.33   -514.30833   -514.30833 
Loop time of 14.5997 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.918 ns/day, 4.055 hours/ns, 68.495 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.315     | 14.315     | 14.315     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050086   | 0.050086   | 0.050086   |   0.0 |  0.34
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.21447    | 0.21447    | 0.21447    |   0.0 |  1.47
Other   |            | 0.02039    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559834 ave 559834 max 559834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559834
Ave neighs/atom = 139.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7407.0684   -7407.0684   -7542.8147   -7542.8147    262.61045    262.61045    123561.33    123561.33   -514.30833   -514.30833 
    5000   -7406.4104   -7406.4104   -7538.4871   -7538.4871    255.51137    255.51137    123439.47    123439.47     22.88432     22.88432 
Loop time of 14.6247 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.908 ns/day, 4.062 hours/ns, 68.377 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.3       | 14.3       | 14.3       |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069512   | 0.069512   | 0.069512   |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23473    | 0.23473    | 0.23473    |   0.0 |  1.61
Other   |            | 0.02036    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559580 ave 559580 max 559580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559580
Ave neighs/atom = 139.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 260.113676079822, Press = -227.876350368566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7406.4104   -7406.4104   -7538.4871   -7538.4871    255.51137    255.51137    123439.47    123439.47     22.88432     22.88432 
    6000   -7412.3838   -7412.3838   -7541.8667   -7541.8667    250.49327    250.49327    123444.82    123444.82   -148.63721   -148.63721 
Loop time of 13.3966 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.449 ns/day, 3.721 hours/ns, 74.646 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.13      | 13.13      | 13.13      |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04947    | 0.04947    | 0.04947    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19662    | 0.19662    | 0.19662    |   0.0 |  1.47
Other   |            | 0.0201     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559756 ave 559756 max 559756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559756
Ave neighs/atom = 139.939
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.596527886339, Press = -16.7936117038746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7412.3838   -7412.3838   -7541.8667   -7541.8667    250.49327    250.49327    123444.82    123444.82   -148.63721   -148.63721 
    7000   -7410.5357   -7410.5357   -7541.3214   -7541.3214    253.01376    253.01376    123353.27    123353.27    202.09272    202.09272 
Loop time of 14.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.842 ns/day, 4.108 hours/ns, 67.618 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.442     | 14.442     | 14.442     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049424   | 0.049424   | 0.049424   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2573     | 0.2573     | 0.2573     |   0.0 |  1.74
Other   |            | 0.04023    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559776 ave 559776 max 559776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559776
Ave neighs/atom = 139.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.751846844866, Press = -8.18900419105373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7410.5357   -7410.5357   -7541.3214   -7541.3214    253.01376    253.01376    123353.27    123353.27    202.09272    202.09272 
    8000   -7408.0293   -7408.0293    -7537.417    -7537.417    250.30925    250.30925    123503.45    123503.45   -202.19156   -202.19156 
Loop time of 13.4632 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.417 ns/day, 3.740 hours/ns, 74.277 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.214     | 13.214     | 13.214     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069773   | 0.069773   | 0.069773   |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1586     | 0.1586     | 0.1586     |   0.0 |  1.18
Other   |            | 0.02058    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559740 ave 559740 max 559740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559740
Ave neighs/atom = 139.935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.402322748367, Press = -4.21294146128795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7408.0293   -7408.0293    -7537.417    -7537.417    250.30925    250.30925    123503.45    123503.45   -202.19156   -202.19156 
    9000   -7409.9486   -7409.9486   -7539.3109   -7539.3109    250.26015    250.26015    123457.54    123457.54   -99.312101   -99.312101 
Loop time of 14.2282 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.072 ns/day, 3.952 hours/ns, 70.283 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.899     | 13.899     | 13.899     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090207   | 0.090207   | 0.090207   |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21831    | 0.21831    | 0.21831    |   0.0 |  1.53
Other   |            | 0.02054    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559638 ave 559638 max 559638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559638
Ave neighs/atom = 139.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.347823422816, Press = -4.95888469970232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7409.9486   -7409.9486   -7539.3109   -7539.3109    250.26015    250.26015    123457.54    123457.54   -99.312101   -99.312101 
   10000   -7408.4932   -7408.4932   -7539.1978   -7539.1978    252.85686    252.85686    123425.31    123425.31    19.228787    19.228787 
Loop time of 12.4395 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.946 ns/day, 3.455 hours/ns, 80.389 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.181     | 12.181     | 12.181     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049597   | 0.049597   | 0.049597   |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18856    | 0.18856    | 0.18856    |   0.0 |  1.52
Other   |            | 0.0206     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559628 ave 559628 max 559628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559628
Ave neighs/atom = 139.907
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.235613803948, Press = -2.74499481608561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7408.4932   -7408.4932   -7539.1978   -7539.1978    252.85686    252.85686    123425.31    123425.31    19.228787    19.228787 
   11000   -7405.0757   -7405.0757   -7538.6314   -7538.6314     258.3725     258.3725    123406.25    123406.25    127.33671    127.33671 
Loop time of 13.6842 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.314 ns/day, 3.801 hours/ns, 73.077 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.385     | 13.385     | 13.385     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049858   | 0.049858   | 0.049858   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20845    | 0.20845    | 0.20845    |   0.0 |  1.52
Other   |            | 0.04079    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559686 ave 559686 max 559686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559686
Ave neighs/atom = 139.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.263415535871, Press = -4.09575701468136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7405.0757   -7405.0757   -7538.6314   -7538.6314     258.3725     258.3725    123406.25    123406.25    127.33671    127.33671 
   12000   -7410.9553   -7410.9553   -7540.7687   -7540.7687    251.13277    251.13277    123236.13    123236.13    601.27201    601.27201 
Loop time of 13.4037 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.446 ns/day, 3.723 hours/ns, 74.606 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.995     | 12.995     | 12.995     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090389   | 0.090389   | 0.090389   |   0.0 |  0.67
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.27815    | 0.27815    | 0.27815    |   0.0 |  2.08
Other   |            | 0.04039    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559730 ave 559730 max 559730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559730
Ave neighs/atom = 139.933
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.22415516068, Press = -0.682739676770148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7410.9553   -7410.9553   -7540.7687   -7540.7687    251.13277    251.13277    123236.13    123236.13    601.27201    601.27201 
   13000   -7406.5959   -7406.5959   -7538.7261   -7538.7261     255.6147     255.6147    123549.24    123549.24   -361.07384   -361.07384 
Loop time of 14.1726 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.096 ns/day, 3.937 hours/ns, 70.558 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.883     | 13.883     | 13.883     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070805   | 0.070805   | 0.070805   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19881    | 0.19881    | 0.19881    |   0.0 |  1.40
Other   |            | 0.02028    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559874 ave 559874 max 559874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559874
Ave neighs/atom = 139.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.222488227931, Press = -0.2044114298242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7406.5959   -7406.5959   -7538.7261   -7538.7261     255.6147     255.6147    123549.24    123549.24   -361.07384   -361.07384 
   14000    -7408.359    -7408.359   -7539.7974   -7539.7974    254.27643    254.27643    123563.02    123563.02   -451.75621   -451.75621 
Loop time of 12.2228 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.069 ns/day, 3.395 hours/ns, 81.814 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.914     | 11.914     | 11.914     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069309   | 0.069309   | 0.069309   |   0.0 |  0.57
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21901    | 0.21901    | 0.21901    |   0.0 |  1.79
Other   |            | 0.02054    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559662 ave 559662 max 559662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559662
Ave neighs/atom = 139.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.372237226684, Press = -2.24329641079659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -7408.359    -7408.359   -7539.7974   -7539.7974    254.27643    254.27643    123563.02    123563.02   -451.75621   -451.75621 
   15000   -7411.1715   -7411.1715   -7541.6447   -7541.6447    252.40923    252.40923    123360.41    123360.41    149.07787    149.07787 
Loop time of 11.7972 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.324 ns/day, 3.277 hours/ns, 84.766 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.551     | 11.551     | 11.551     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04943    | 0.04943    | 0.04943    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17678    | 0.17678    | 0.17678    |   0.0 |  1.50
Other   |            | 0.02016    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559700 ave 559700 max 559700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559700
Ave neighs/atom = 139.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.361686386346, Press = -1.95075317363446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7411.1715   -7411.1715   -7541.6447   -7541.6447    252.40923    252.40923    123360.41    123360.41    149.07787    149.07787 
   16000    -7407.873    -7407.873   -7538.8353   -7538.8353    253.35556    253.35556    123379.66    123379.66     186.5766     186.5766 
Loop time of 12.8528 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.722 ns/day, 3.570 hours/ns, 77.804 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.523     | 12.523     | 12.523     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092      | 0.092      | 0.092      |   0.0 |  0.72
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19763    | 0.19763    | 0.19763    |   0.0 |  1.54
Other   |            | 0.03991    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559744 ave 559744 max 559744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559744
Ave neighs/atom = 139.936
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.370230956095, Press = -1.09375834413831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -7407.873    -7407.873   -7538.8353   -7538.8353    253.35556    253.35556    123379.66    123379.66     186.5766     186.5766 
   17000   -7409.1727   -7409.1727   -7539.3718   -7539.3718    251.87899    251.87899    123474.11    123474.11   -157.18702   -157.18702 
Loop time of 13.2658 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.513 ns/day, 3.685 hours/ns, 75.382 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.018     | 13.018     | 13.018     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049728   | 0.049728   | 0.049728   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17762    | 0.17762    | 0.17762    |   0.0 |  1.34
Other   |            | 0.0204     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559812 ave 559812 max 559812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559812
Ave neighs/atom = 139.953
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.312935968536, Press = -0.792117645786711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7409.1727   -7409.1727   -7539.3718   -7539.3718    251.87899    251.87899    123474.11    123474.11   -157.18702   -157.18702 
   18000   -7406.6469   -7406.6469   -7539.8483   -7539.8483    257.68724    257.68724    123500.33    123500.33   -232.14808   -232.14808 
Loop time of 12.4202 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.956 ns/day, 3.450 hours/ns, 80.514 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.071     | 12.071     | 12.071     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050917   | 0.050917   | 0.050917   |   0.0 |  0.41
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25815    | 0.25815    | 0.25815    |   0.0 |  2.08
Other   |            | 0.04031    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559702 ave 559702 max 559702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559702
Ave neighs/atom = 139.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.307668190795, Press = -2.45160234695141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7406.6469   -7406.6469   -7539.8483   -7539.8483    257.68724    257.68724    123500.33    123500.33   -232.14808   -232.14808 
   19000   -7410.0255   -7410.0255   -7537.7359   -7537.7359    247.06455    247.06455    123202.41    123202.41    784.30567    784.30567 
Loop time of 12.5166 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.903 ns/day, 3.477 hours/ns, 79.894 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.229     | 12.229     | 12.229     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08912    | 0.08912    | 0.08912    |   0.0 |  0.71
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17853    | 0.17853    | 0.17853    |   0.0 |  1.43
Other   |            | 0.02035    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559680 ave 559680 max 559680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559680
Ave neighs/atom = 139.92
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.281828282481, Press = -1.20886779149461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7410.0255   -7410.0255   -7537.7359   -7537.7359    247.06455    247.06455    123202.41    123202.41    784.30567    784.30567 
   20000   -7409.2185   -7409.2185    -7541.305    -7541.305    255.53034    255.53034     123391.8     123391.8    69.608279    69.608279 
Loop time of 11.6143 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.439 ns/day, 3.226 hours/ns, 86.100 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.344     | 11.344     | 11.344     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049965   | 0.049965   | 0.049965   |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19993    | 0.19993    | 0.19993    |   0.0 |  1.72
Other   |            | 0.02044    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559850 ave 559850 max 559850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559850
Ave neighs/atom = 139.963
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.209976990859, Press = -0.253991206510746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7409.2185   -7409.2185    -7541.305    -7541.305    255.53034    255.53034     123391.8     123391.8    69.608279    69.608279 
   21000   -7406.8493   -7406.8493   -7540.9789   -7540.9789    259.48293    259.48293    123441.37    123441.37   -57.378669   -57.378669 
Loop time of 10.1091 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.547 ns/day, 2.808 hours/ns, 98.921 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8835     | 9.8835     | 9.8835     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049306   | 0.049306   | 0.049306   |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15646    | 0.15646    | 0.15646    |   0.0 |  1.55
Other   |            | 0.01987    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559722 ave 559722 max 559722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559722
Ave neighs/atom = 139.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.179736780504, Press = -0.597640892301839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7406.8493   -7406.8493   -7540.9789   -7540.9789    259.48293    259.48293    123441.37    123441.37   -57.378669   -57.378669 
   22000   -7407.6963   -7407.6963   -7540.6666   -7540.6666    257.24007    257.24007     123539.6     123539.6   -398.08639   -398.08639 
Loop time of 10.1326 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.527 ns/day, 2.815 hours/ns, 98.691 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9103     | 9.9103     | 9.9103     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047971   | 0.047971   | 0.047971   |   0.0 |  0.47
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.15468    | 0.15468    | 0.15468    |   0.0 |  1.53
Other   |            | 0.01959    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559810 ave 559810 max 559810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559810
Ave neighs/atom = 139.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.244714722722, Press = -1.26003533585901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7407.6963   -7407.6963   -7540.6666   -7540.6666    257.24007    257.24007     123539.6     123539.6   -398.08639   -398.08639 
   23000   -7411.9292   -7411.9292   -7538.8383   -7538.8383    245.51426    245.51426    123313.97    123313.97    362.90678    362.90678 
Loop time of 10.0533 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.594 ns/day, 2.793 hours/ns, 99.470 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8307     | 9.8307     | 9.8307     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047957   | 0.047957   | 0.047957   |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15491    | 0.15491    | 0.15491    |   0.0 |  1.54
Other   |            | 0.01969    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559670 ave 559670 max 559670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559670
Ave neighs/atom = 139.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.265773598114, Press = -1.7435813726124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7411.9292   -7411.9292   -7538.8383   -7538.8383    245.51426    245.51426    123313.97    123313.97    362.90678    362.90678 
   24000    -7411.108    -7411.108     -7541.17     -7541.17    251.61369    251.61369    123260.72    123260.72    503.14123    503.14123 
Loop time of 10.0879 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.565 ns/day, 2.802 hours/ns, 99.129 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8636     | 9.8636     | 9.8636     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048316   | 0.048316   | 0.048316   |   0.0 |  0.48
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.1562     | 0.1562     | 0.1562     |   0.0 |  1.55
Other   |            | 0.01972    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559790 ave 559790 max 559790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559790
Ave neighs/atom = 139.947
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.276165798029, Press = -0.420886807693379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -7411.108    -7411.108     -7541.17     -7541.17    251.61369    251.61369    123260.72    123260.72    503.14123    503.14123 
   25000   -7407.7496   -7407.7496   -7539.8118   -7539.8118    255.48337    255.48337    123461.31    123461.31   -111.61645   -111.61645 
Loop time of 10.0802 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.571 ns/day, 2.800 hours/ns, 99.204 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8563     | 9.8563     | 9.8563     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048682   | 0.048682   | 0.048682   |   0.0 |  0.48
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15529    | 0.15529    | 0.15529    |   0.0 |  1.54
Other   |            | 0.01985    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559794 ave 559794 max 559794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559794
Ave neighs/atom = 139.948
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.28815428314, Press = -0.656834100749159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7407.7496   -7407.7496   -7539.8118   -7539.8118    255.48337    255.48337    123461.31    123461.31   -111.61645   -111.61645 
   26000   -7405.9523   -7405.9523   -7536.7424   -7536.7424     253.0222     253.0222    123392.89    123392.89    220.29206    220.29206 
Loop time of 10.0131 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.629 ns/day, 2.781 hours/ns, 99.870 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7908     | 9.7908     | 9.7908     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047859   | 0.047859   | 0.047859   |   0.0 |  0.48
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15463    | 0.15463    | 0.15463    |   0.0 |  1.54
Other   |            | 0.01972    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559670 ave 559670 max 559670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559670
Ave neighs/atom = 139.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.36865766269, Press = -0.566495547556288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7405.9523   -7405.9523   -7536.7424   -7536.7424     253.0222     253.0222    123392.89    123392.89    220.29206    220.29206 
   27000   -7408.5525   -7408.5525   -7539.5148   -7539.5148    253.35545    253.35545    123514.02    123514.02   -284.90793   -284.90793 
Loop time of 10.8385 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.972 ns/day, 3.011 hours/ns, 92.263 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.591     | 10.591     | 10.591     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049565   | 0.049565   | 0.049565   |   0.0 |  0.46
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.17789    | 0.17789    | 0.17789    |   0.0 |  1.64
Other   |            | 0.02029    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559712 ave 559712 max 559712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559712
Ave neighs/atom = 139.928
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.390060048506, Press = -0.319396195696837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7408.5525   -7408.5525   -7539.5148   -7539.5148    253.35545    253.35545    123514.02    123514.02   -284.90793   -284.90793 
   28000   -7409.0325   -7409.0325   -7539.8825   -7539.8825    253.13805    253.13805    123562.38    123562.38   -445.65214   -445.65214 
Loop time of 16.1065 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.087 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.757     | 15.757     | 15.757     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050313   | 0.050313   | 0.050313   |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25879    | 0.25879    | 0.25879    |   0.0 |  1.61
Other   |            | 0.04041    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559626 ave 559626 max 559626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559626
Ave neighs/atom = 139.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.368858100303, Press = -1.53574626617436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7409.0325   -7409.0325   -7539.8825   -7539.8825    253.13805    253.13805    123562.38    123562.38   -445.65214   -445.65214 
   29000     -7409.33     -7409.33   -7540.7703   -7540.7703    254.28031    254.28031    123238.94    123238.94    598.94519    598.94519 
Loop time of 15.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.684 ns/day, 4.223 hours/ns, 65.785 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.744     | 14.744     | 14.744     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090537   | 0.090537   | 0.090537   |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30474    | 0.30474    | 0.30474    |   0.0 |  2.00
Other   |            | 0.06151    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559624 ave 559624 max 559624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559624
Ave neighs/atom = 139.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.320814850931, Press = -1.01379724163778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000     -7409.33     -7409.33   -7540.7703   -7540.7703    254.28031    254.28031    123238.94    123238.94    598.94519    598.94519 
   30000   -7406.3471   -7406.3471   -7539.7665   -7539.7665    258.10886    258.10886    123327.46    123327.46    363.15897    363.15897 
Loop time of 16.4271 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.260 ns/day, 4.563 hours/ns, 60.875 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.115     | 16.115     | 16.115     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050744   | 0.050744   | 0.050744   |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22065    | 0.22065    | 0.22065    |   0.0 |  1.34
Other   |            | 0.04061    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559828 ave 559828 max 559828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559828
Ave neighs/atom = 139.957
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.401130376806, Press = -0.474671601954582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7406.3471   -7406.3471   -7539.7665   -7539.7665    258.10886    258.10886    123327.46    123327.46    363.15897    363.15897 
   31000   -7408.7904   -7408.7904   -7540.2263   -7540.2263    254.27172    254.27172    123400.83    123400.83    70.306041    70.306041 
Loop time of 14.4302 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.987 ns/day, 4.008 hours/ns, 69.299 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.1       | 14.1       | 14.1       |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070163   | 0.070163   | 0.070163   |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2398     | 0.2398     | 0.2398     |   0.0 |  1.66
Other   |            | 0.02068    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559798 ave 559798 max 559798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559798
Ave neighs/atom = 139.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.426013925647, Press = 0.201674774845263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7408.7904   -7408.7904   -7540.2263   -7540.2263    254.27172    254.27172    123400.83    123400.83    70.306041    70.306041 
   32000    -7406.256    -7406.256   -7537.6589   -7537.6589    254.20771    254.20771    123590.55    123590.55   -466.88473   -466.88473 
Loop time of 14.6192 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.910 ns/day, 4.061 hours/ns, 68.403 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.228     | 14.228     | 14.228     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15057    | 0.15057    | 0.15057    |   0.0 |  1.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22045    | 0.22045    | 0.22045    |   0.0 |  1.51
Other   |            | 0.02028    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559680 ave 559680 max 559680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559680
Ave neighs/atom = 139.92
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.441923988977, Press = -0.467467543164482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -7406.256    -7406.256   -7537.6589   -7537.6589    254.20771    254.20771    123590.55    123590.55   -466.88473   -466.88473 
   33000   -7411.1314   -7411.1314   -7541.4479   -7541.4479    252.10617    252.10617    123396.71    123396.71    37.631289    37.631289 
Loop time of 16.2287 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.324 ns/day, 4.508 hours/ns, 61.619 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.89      | 15.89      | 15.89      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1299     | 0.1299     | 0.1299     |   0.0 |  0.80
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18805    | 0.18805    | 0.18805    |   0.0 |  1.16
Other   |            | 0.02031    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559624 ave 559624 max 559624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559624
Ave neighs/atom = 139.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.439857015916, Press = -0.846627315656867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7411.1314   -7411.1314   -7541.4479   -7541.4479    252.10617    252.10617    123396.71    123396.71    37.631289    37.631289 
   34000   -7403.5807   -7403.5807    -7537.389    -7537.389    258.86124    258.86124    123374.49    123374.49    286.72872    286.72872 
Loop time of 15.2043 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.683 ns/day, 4.223 hours/ns, 65.771 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.775     | 14.775     | 14.775     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089911   | 0.089911   | 0.089911   |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2986     | 0.2986     | 0.2986     |   0.0 |  1.96
Other   |            | 0.04042    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559730 ave 559730 max 559730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559730
Ave neighs/atom = 139.933
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.470820696745, Press = -0.506378308935712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7403.5807   -7403.5807    -7537.389    -7537.389    258.86124    258.86124    123374.49    123374.49    286.72872    286.72872 
   35000   -7411.2986   -7411.2986   -7540.8519   -7540.8519    250.62966    250.62966    123419.12    123419.12   -22.685146   -22.685146 
Loop time of 13.7887 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.266 ns/day, 3.830 hours/ns, 72.523 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.46      | 13.46      | 13.46      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069551   | 0.069551   | 0.069551   |   0.0 |  0.50
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21841    | 0.21841    | 0.21841    |   0.0 |  1.58
Other   |            | 0.04033    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559888 ave 559888 max 559888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559888
Ave neighs/atom = 139.972
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.437920761578, Press = 0.0314790973207921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7411.2986   -7411.2986   -7540.8519   -7540.8519    250.62966    250.62966    123419.12    123419.12   -22.685146   -22.685146 
   36000   -7408.2379   -7408.2379   -7537.9882   -7537.9882    251.01089    251.01089    123594.46    123594.46   -510.93791   -510.93791 
Loop time of 13.4679 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.415 ns/day, 3.741 hours/ns, 74.251 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.2       | 13.2       | 13.2       |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049392   | 0.049392   | 0.049392   |   0.0 |  0.37
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.19782    | 0.19782    | 0.19782    |   0.0 |  1.47
Other   |            | 0.0203     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559656 ave 559656 max 559656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559656
Ave neighs/atom = 139.914
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.405301228993, Press = -0.184515487558197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7408.2379   -7408.2379   -7537.9882   -7537.9882    251.01089    251.01089    123594.46    123594.46   -510.93791   -510.93791 
   37000   -7408.8814   -7408.8814   -7539.5845   -7539.5845    252.85409    252.85409    123636.92    123636.92   -698.93186   -698.93186 
Loop time of 13.0341 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.629 ns/day, 3.621 hours/ns, 76.722 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.765     | 12.765     | 12.765     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049289   | 0.049289   | 0.049289   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19926    | 0.19926    | 0.19926    |   0.0 |  1.53
Other   |            | 0.02027    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559596 ave 559596 max 559596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559596
Ave neighs/atom = 139.899
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.407352184247, Press = -1.39101312063877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7408.8814   -7408.8814   -7539.5845   -7539.5845    252.85409    252.85409    123636.92    123636.92   -698.93186   -698.93186 
   38000   -7413.2265   -7413.2265   -7543.7493   -7543.7493    252.50523    252.50523    123270.23    123270.23    382.32244    382.32244 
Loop time of 12.7304 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.787 ns/day, 3.536 hours/ns, 78.552 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.382     | 12.382     | 12.382     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089936   | 0.089936   | 0.089936   |   0.0 |  0.71
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23812    | 0.23812    | 0.23812    |   0.0 |  1.87
Other   |            | 0.02033    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559578 ave 559578 max 559578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559578
Ave neighs/atom = 139.894
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.361783500513, Press = -0.689537552217846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -7413.2265   -7413.2265   -7543.7493   -7543.7493    252.50523    252.50523    123270.23    123270.23    382.32244    382.32244 
   39000   -7407.4948   -7407.4948   -7537.6664   -7537.6664    251.82581    251.82581    123381.74    123381.74    211.42577    211.42577 
Loop time of 12.9863 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.653 ns/day, 3.607 hours/ns, 77.004 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.677     | 12.677     | 12.677     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090127   | 0.090127   | 0.090127   |   0.0 |  0.69
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.17882    | 0.17882    | 0.17882    |   0.0 |  1.38
Other   |            | 0.04022    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  559786 ave 559786 max 559786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559786
Ave neighs/atom = 139.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
123429.107034238

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0