# 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 3.6131481304764748*${_u_distance}
variable latticeconst_converted equal 3.6131481304764748*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61314813047647
Lattice spacing in x,y,z = 3.61315 3.61315 3.61315
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485897 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47169.0686179046    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47169.0686179046*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47169.0686179046 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 10.4596
  ghost atom cutoff = 10.4596
  binsize = 5.22982, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4596
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13837.866   -13837.866    -13979.06    -13979.06       273.15       273.15    47169.069    47169.069    3197.2648    3197.2648 
    1000   -13687.586   -13687.586   -13830.668   -13830.668    276.80146    276.80146    47623.831    47623.831    -1012.417    -1012.417 
Loop time of 58.4968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.477 ns/day, 16.249 hours/ns, 17.095 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.025     | 58.025     | 58.025     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10536    | 0.10536    | 0.10536    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30426    | 0.30426    | 0.30426    |   0.0 |  0.52
Other   |            | 0.06179    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13687.586   -13687.586   -13830.668   -13830.668    276.80146    276.80146    47623.831    47623.831    -1012.417    -1012.417 
    2000    -13696.14    -13696.14   -13838.044   -13838.044     274.5236     274.5236     47578.78     47578.78   -312.42972   -312.42972 
Loop time of 56.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.518 ns/day, 15.806 hours/ns, 17.574 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.382     | 56.382     | 56.382     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12533    | 0.12533    | 0.12533    |   0.0 |  0.22
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.37394    | 0.37394    | 0.37394    |   0.0 |  0.66
Other   |            | 0.02198    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54047e+06 ave 1.54047e+06 max 1.54047e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540474
Ave neighs/atom = 385.118
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13696.14    -13696.14   -13838.044   -13838.044     274.5236     274.5236     47578.78     47578.78   -312.42972   -312.42972 
    3000   -13694.519   -13694.519   -13838.373   -13838.373    278.29447    278.29447    47542.159    47542.159    791.45963    791.45963 
Loop time of 57.8155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.494 ns/day, 16.060 hours/ns, 17.296 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.278     | 57.278     | 57.278     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12484    | 0.12484    | 0.12484    |   0.0 |  0.22
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.36047    | 0.36047    | 0.36047    |   0.0 |  0.62
Other   |            | 0.05172    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54078e+06 ave 1.54078e+06 max 1.54078e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540776
Ave neighs/atom = 385.194
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13694.519   -13694.519   -13838.373   -13838.373    278.29447    278.29447    47542.159    47542.159    791.45963    791.45963 
    4000   -13693.232   -13693.232   -13833.057   -13833.057    270.50024    270.50024    47594.156    47594.156   -437.96454   -437.96454 
Loop time of 57.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.086 hours/ns, 17.268 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.4       | 57.4       | 57.4       |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17491    | 0.17491    | 0.17491    |   0.0 |  0.30
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29335    | 0.29335    | 0.29335    |   0.0 |  0.51
Other   |            | 0.04183    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5426e+06 ave 1.5426e+06 max 1.5426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542598
Ave neighs/atom = 385.649
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13693.232   -13693.232   -13833.057   -13833.057    270.50024    270.50024    47594.156    47594.156   -437.96454   -437.96454 
    5000   -13696.849   -13696.849    -13837.08    -13837.08    271.28568    271.28568    47573.623    47573.623    -118.3577    -118.3577 
Loop time of 55.8083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.548 ns/day, 15.502 hours/ns, 17.918 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.279     | 55.279     | 55.279     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17521    | 0.17521    | 0.17521    |   0.0 |  0.31
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.31356    | 0.31356    | 0.31356    |   0.0 |  0.56
Other   |            | 0.04098    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54091e+06 ave 1.54091e+06 max 1.54091e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540914
Ave neighs/atom = 385.228
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 = 272.299090225735, Press = 603.741179128119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13696.849   -13696.849    -13837.08    -13837.08    271.28568    271.28568    47573.623    47573.623    -118.3577    -118.3577 
    6000   -13691.116   -13691.116    -13834.58    -13834.58    277.54055    277.54055    47509.435    47509.435    1904.9129    1904.9129 
Loop time of 53.6318 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.611 ns/day, 14.898 hours/ns, 18.646 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.125     | 53.125     | 53.125     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10492    | 0.10492    | 0.10492    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35792    | 0.35792    | 0.35792    |   0.0 |  0.67
Other   |            | 0.04345    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54131e+06 ave 1.54131e+06 max 1.54131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541310
Ave neighs/atom = 385.327
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 = 272.799077958168, Press = 15.4216760627551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13691.116   -13691.116    -13834.58    -13834.58    277.54055    277.54055    47509.435    47509.435    1904.9129    1904.9129 
    7000   -13697.307   -13697.307   -13836.597   -13836.597    269.46498    269.46498    47628.061    47628.061   -1643.7297   -1643.7297 
Loop time of 51.3028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.251 hours/ns, 19.492 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.797     | 50.797     | 50.797     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14533    | 0.14533    | 0.14533    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.299      | 0.299      | 0.299      |   0.0 |  0.58
Other   |            | 0.06182    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54424e+06 ave 1.54424e+06 max 1.54424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544236
Ave neighs/atom = 386.059
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 = 272.920630145672, Press = -1.37894703042154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13697.307   -13697.307   -13836.597   -13836.597    269.46498    269.46498    47628.061    47628.061   -1643.7297   -1643.7297 
    8000   -13693.994   -13693.994   -13837.192   -13837.192    277.02535    277.02535    47571.654    47571.654   -13.643404   -13.643404 
Loop time of 45.7169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.890 ns/day, 12.699 hours/ns, 21.874 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.351     | 45.351     | 45.351     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084731   | 0.084731   | 0.084731   |   0.0 |  0.19
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23905    | 0.23905    | 0.23905    |   0.0 |  0.52
Other   |            | 0.04163    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.53943e+06 ave 1.53943e+06 max 1.53943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539434
Ave neighs/atom = 384.858
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 = 273.179677537037, Press = 18.347701175402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13693.994   -13693.994   -13837.192   -13837.192    277.02535    277.02535    47571.654    47571.654   -13.643404   -13.643404 
    9000   -13693.383   -13693.383   -13834.668   -13834.668    273.32504    273.32504    47560.386    47560.386    409.43944    409.43944 
Loop time of 49.3348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.751 ns/day, 13.704 hours/ns, 20.270 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.77      | 48.77      | 48.77      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16483    | 0.16483    | 0.16483    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31788    | 0.31788    | 0.31788    |   0.0 |  0.64
Other   |            | 0.08215    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5415e+06 ave 1.5415e+06 max 1.5415e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541502
Ave neighs/atom = 385.375
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 = 272.943971569555, Press = 6.58751843782384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13693.383   -13693.383   -13834.668   -13834.668    273.32504    273.32504    47560.386    47560.386    409.43944    409.43944 
   10000   -13694.452   -13694.452   -13836.187   -13836.187    274.19636    274.19636     47585.03     47585.03   -350.93183   -350.93183 
Loop time of 51.6732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.672 ns/day, 14.354 hours/ns, 19.352 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.144     | 51.144     | 51.144     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14503    | 0.14503    | 0.14503    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34257    | 0.34257    | 0.34257    |   0.0 |  0.66
Other   |            | 0.0416     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54291e+06 ave 1.54291e+06 max 1.54291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542906
Ave neighs/atom = 385.726
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 = 272.82106414976, Press = 6.02229186992654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13694.452   -13694.452   -13836.187   -13836.187    274.19636    274.19636     47585.03     47585.03   -350.93183   -350.93183 
   11000   -13697.777   -13697.777   -13838.153   -13838.153    271.56762    271.56762    47559.924    47559.924    218.49495    218.49495 
Loop time of 49.1314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.759 ns/day, 13.648 hours/ns, 20.354 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.714     | 48.714     | 48.714     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12523    | 0.12523    | 0.12523    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23008    | 0.23008    | 0.23008    |   0.0 |  0.47
Other   |            | 0.06204    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54147e+06 ave 1.54147e+06 max 1.54147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541468
Ave neighs/atom = 385.367
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 = 272.976399940113, Press = 6.04890922236563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13697.777   -13697.777   -13838.153   -13838.153    271.56762    271.56762    47559.924    47559.924    218.49495    218.49495 
   12000   -13692.529   -13692.529   -13837.922   -13837.922    281.27289    281.27289    47575.853    47575.853   -129.38676   -129.38676 
Loop time of 46.0799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.875 ns/day, 12.800 hours/ns, 21.701 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.682     | 45.682     | 45.682     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084706   | 0.084706   | 0.084706   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27158    | 0.27158    | 0.27158    |   0.0 |  0.59
Other   |            | 0.04184    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54206e+06 ave 1.54206e+06 max 1.54206e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542060
Ave neighs/atom = 385.515
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 = 273.056490105336, Press = 0.757156133071802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13692.529   -13692.529   -13837.922   -13837.922    281.27289    281.27289    47575.853    47575.853   -129.38676   -129.38676 
   13000   -13694.509   -13694.509   -13835.176   -13835.176    272.13035    272.13035    47608.898    47608.898   -956.97275   -956.97275 
Loop time of 46.7631 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.848 ns/day, 12.990 hours/ns, 21.384 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.407     | 46.407     | 46.407     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084737   | 0.084737   | 0.084737   |   0.0 |  0.18
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.24928    | 0.24928    | 0.24928    |   0.0 |  0.53
Other   |            | 0.0218     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54107e+06 ave 1.54107e+06 max 1.54107e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541074
Ave neighs/atom = 385.269
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 = 272.921348070801, Press = 3.36247074481463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13694.509   -13694.509   -13835.176   -13835.176    272.13035    272.13035    47608.898    47608.898   -956.97275   -956.97275 
   14000   -13700.192   -13700.192    -13838.24    -13838.24    267.06395    267.06395    47525.175    47525.175    1144.1471    1144.1471 
Loop time of 43.9919 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.964 ns/day, 12.220 hours/ns, 22.731 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.624     | 43.624     | 43.624     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084483   | 0.084483   | 0.084483   |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26217    | 0.26217    | 0.26217    |   0.0 |  0.60
Other   |            | 0.02158    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5402e+06 ave 1.5402e+06 max 1.5402e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540196
Ave neighs/atom = 385.049
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 = 272.799760855081, Press = 5.91800629478036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13700.192   -13700.192    -13838.24    -13838.24    267.06395    267.06395    47525.175    47525.175    1144.1471    1144.1471 
   15000   -13692.624   -13692.624   -13834.808   -13834.808    275.06516    275.06516    47568.652    47568.652    230.53809    230.53809 
Loop time of 44.0182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.227 hours/ns, 22.718 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.586     | 43.586     | 43.586     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1756     | 0.1756     | 0.1756     |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2143     | 0.2143     | 0.2143     |   0.0 |  0.49
Other   |            | 0.04177    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54272e+06 ave 1.54272e+06 max 1.54272e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542724
Ave neighs/atom = 385.681
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 = 272.754104587312, Press = -2.03062563111251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13692.624   -13692.624   -13834.808   -13834.808    275.06516    275.06516    47568.652    47568.652    230.53809    230.53809 
   16000   -13698.863   -13698.863   -13841.322   -13841.322    275.59658    275.59658    47631.269    47631.269   -1926.6613   -1926.6613 
Loop time of 45.6249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.674 hours/ns, 21.918 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.23      | 45.23      | 45.23      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10474    | 0.10474    | 0.10474    |   0.0 |  0.23
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.2679     | 0.2679     | 0.2679     |   0.0 |  0.59
Other   |            | 0.02175    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54235e+06 ave 1.54235e+06 max 1.54235e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542350
Ave neighs/atom = 385.587
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 = 272.766043287464, Press = 4.20953579691577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13698.863   -13698.863   -13841.322   -13841.322    275.59658    275.59658    47631.269    47631.269   -1926.6613   -1926.6613 
   17000   -13692.492   -13692.492   -13834.956   -13834.956    275.60656    275.60656    47541.296    47541.296    978.21469    978.21469 
Loop time of 42.4852 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.129     | 42.129     | 42.129     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064647   | 0.064647   | 0.064647   |   0.0 |  0.15
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.25002    | 0.25002    | 0.25002    |   0.0 |  0.59
Other   |            | 0.04174    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.53876e+06 ave 1.53876e+06 max 1.53876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538760
Ave neighs/atom = 384.69
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 = 272.688037160053, Press = 3.79142170789571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13692.492   -13692.492   -13834.956   -13834.956    275.60656    275.60656    47541.296    47541.296    978.21469    978.21469 
   18000   -13697.275   -13697.275   -13837.514   -13837.514    271.30065    271.30065    47576.106    47576.106   -225.78982   -225.78982 
Loop time of 44.2864 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.828     | 43.828     | 43.828     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15469    | 0.15469    | 0.15469    |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26192    | 0.26192    | 0.26192    |   0.0 |  0.59
Other   |            | 0.04191    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5434e+06 ave 1.5434e+06 max 1.5434e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543396
Ave neighs/atom = 385.849
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 = 272.659052393791, Press = 0.769739791983061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13697.275   -13697.275   -13837.514   -13837.514    271.30065    271.30065    47576.106    47576.106   -225.78982   -225.78982 
   19000   -13694.422   -13694.422   -13835.691   -13835.691    273.29479    273.29479    47587.439    47587.439   -388.59967   -388.59967 
Loop time of 45.4767 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.900 ns/day, 12.632 hours/ns, 21.989 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.101     | 45.101     | 45.101     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084794   | 0.084794   | 0.084794   |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24867    | 0.24867    | 0.24867    |   0.0 |  0.55
Other   |            | 0.04187    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541672
Ave neighs/atom = 385.418
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 = 272.685812198556, Press = 2.50184864274987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13694.422   -13694.422   -13835.691   -13835.691    273.29479    273.29479    47587.439    47587.439   -388.59967   -388.59967 
   20000   -13696.505   -13696.505   -13837.719   -13837.719    273.18747    273.18747    47548.712    47548.712    587.10841    587.10841 
Loop time of 44.3132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.950 ns/day, 12.309 hours/ns, 22.567 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.858     | 43.858     | 43.858     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10585    | 0.10585    | 0.10585    |   0.0 |  0.24
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28762    | 0.28762    | 0.28762    |   0.0 |  0.65
Other   |            | 0.0619     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541534
Ave neighs/atom = 385.384
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 = 272.658095975838, Press = 2.64085647855948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13696.505   -13696.505   -13837.719   -13837.719    273.18747    273.18747    47548.712    47548.712    587.10841    587.10841 
   21000   -13697.281   -13697.281   -13837.584   -13837.584     271.4247     271.4247    47583.814    47583.814   -449.33883   -449.33883 
Loop time of 40.3379 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.142 ns/day, 11.205 hours/ns, 24.791 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    | 39.952     | 39.952     | 39.952     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10474    | 0.10474    | 0.10474    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25955    | 0.25955    | 0.25955    |   0.0 |  0.64
Other   |            | 0.02176    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54213e+06 ave 1.54213e+06 max 1.54213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542128
Ave neighs/atom = 385.532
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 = 272.699426156795, Press = -1.40208189207447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13697.281   -13697.281   -13837.584   -13837.584     271.4247     271.4247    47583.814    47583.814   -449.33883   -449.33883 
   22000    -13694.52    -13694.52   -13835.965   -13835.965    273.63622    273.63622     47619.38     47619.38   -1330.8283   -1330.8283 
Loop time of 40.9973 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.388 hours/ns, 24.392 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.571     | 40.571     | 40.571     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067031   | 0.067031   | 0.067031   |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31708    | 0.31708    | 0.31708    |   0.0 |  0.77
Other   |            | 0.04172    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541526
Ave neighs/atom = 385.382
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 = 272.782270688822, Press = 3.92595576550213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13694.52    -13694.52   -13835.965   -13835.965    273.63622    273.63622     47619.38     47619.38   -1330.8283   -1330.8283 
   23000   -13697.103   -13697.103   -13837.315   -13837.315     271.2497     271.2497    47521.195    47521.195    1353.1159    1353.1159 
Loop time of 42.6488 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.026 ns/day, 11.847 hours/ns, 23.447 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.251     | 42.251     | 42.251     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1083     | 0.1083     | 0.1083     |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23757    | 0.23757    | 0.23757    |   0.0 |  0.56
Other   |            | 0.05181    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54063e+06 ave 1.54063e+06 max 1.54063e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540626
Ave neighs/atom = 385.156
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 = 272.832585108116, Press = 1.83089811311185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13697.103   -13697.103   -13837.315   -13837.315     271.2497     271.2497    47521.195    47521.195    1353.1159    1353.1159 
   24000   -13697.944   -13697.944   -13837.439   -13837.439    269.86374    269.86374    47582.409    47582.409   -418.30385   -418.30385 
Loop time of 42.5707 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.825 hours/ns, 23.490 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.176     | 42.176     | 42.176     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1248     | 0.1248     | 0.1248     |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24837    | 0.24837    | 0.24837    |   0.0 |  0.58
Other   |            | 0.02176    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54323e+06 ave 1.54323e+06 max 1.54323e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543234
Ave neighs/atom = 385.808
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 = 272.829840423967, Press = 0.356147519563807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13697.944   -13697.944   -13837.439   -13837.439    269.86374    269.86374    47582.409    47582.409   -418.30385   -418.30385 
   25000    -13692.43    -13692.43   -13834.084   -13834.084    274.03947    274.03947    47579.833    47579.833   -54.331375   -54.331375 
Loop time of 41.7067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.198     | 41.198     | 41.198     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10508    | 0.10508    | 0.10508    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31182    | 0.31182    | 0.31182    |   0.0 |  0.75
Other   |            | 0.09193    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54174e+06 ave 1.54174e+06 max 1.54174e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541742
Ave neighs/atom = 385.435
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 = 272.763846087648, Press = 1.71995518318681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13692.43    -13692.43   -13834.084   -13834.084    274.03947    274.03947    47579.833    47579.833   -54.331375   -54.331375 
   26000   -13694.531   -13694.531   -13835.237   -13835.237    272.20696    272.20696    47564.504    47564.504     278.2964     278.2964 
Loop time of 41.0147 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.393 hours/ns, 24.382 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.641     | 40.641     | 40.641     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064633   | 0.064633   | 0.064633   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26774    | 0.26774    | 0.26774    |   0.0 |  0.65
Other   |            | 0.04175    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54156e+06 ave 1.54156e+06 max 1.54156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541564
Ave neighs/atom = 385.391
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 = 272.779573727285, Press = 1.35150029435867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13694.531   -13694.531   -13835.237   -13835.237    272.20696    272.20696    47564.504    47564.504     278.2964     278.2964 
   27000   -13693.567   -13693.567    -13833.52    -13833.52     270.7492     270.7492    47577.108    47577.108    7.3200441    7.3200441 
Loop time of 48.0865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.797 ns/day, 13.357 hours/ns, 20.796 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.717     | 47.717     | 47.717     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12656    | 0.12656    | 0.12656    |   0.0 |  0.26
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.22083    | 0.22083    | 0.22083    |   0.0 |  0.46
Other   |            | 0.02229    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54193e+06 ave 1.54193e+06 max 1.54193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541930
Ave neighs/atom = 385.483
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 = 272.783870238866, Press = 1.07032363779931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13693.567   -13693.567    -13833.52    -13833.52     270.7492     270.7492    47577.108    47577.108    7.3200441    7.3200441 
   28000   -13695.831   -13695.831    -13835.54    -13835.54    270.27702    270.27702    47573.941    47573.941   -39.059457   -39.059457 
Loop time of 47.7707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.338     | 47.338     | 47.338     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10681    | 0.10681    | 0.10681    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30298    | 0.30298    | 0.30298    |   0.0 |  0.63
Other   |            | 0.02241    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54224e+06 ave 1.54224e+06 max 1.54224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542244
Ave neighs/atom = 385.561
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 = 272.814199462783, Press = 1.25842229596745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13695.831   -13695.831    -13835.54    -13835.54    270.27702    270.27702    47573.941    47573.941   -39.059457   -39.059457 
   29000   -13689.891   -13689.891   -13834.674   -13834.674    280.09199    280.09199    47566.113    47566.113    338.51659    338.51659 
Loop time of 47.9666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.801 ns/day, 13.324 hours/ns, 20.848 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.594     | 47.594     | 47.594     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096993   | 0.096993   | 0.096993   |   0.0 |  0.20
Output  | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 |   0.0 |  0.00
Modify  | 0.23325    | 0.23325    | 0.23325    |   0.0 |  0.49
Other   |            | 0.04249    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54208e+06 ave 1.54208e+06 max 1.54208e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542084
Ave neighs/atom = 385.521
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 = 272.929191158717, Press = 0.735250243331347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13689.891   -13689.891   -13834.674   -13834.674    280.09199    280.09199    47566.113    47566.113    338.51659    338.51659 
   30000   -13695.254   -13695.254   -13836.812   -13836.812     273.8538     273.8538    47590.828    47590.828   -562.40899   -562.40899 
Loop time of 44.9371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.923 ns/day, 12.483 hours/ns, 22.253 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.484     | 44.484     | 44.484     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1874     | 0.1874     | 0.1874     |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.243      | 0.243      | 0.243      |   0.0 |  0.54
Other   |            | 0.02273    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542618
Ave neighs/atom = 385.654
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 = 272.9516209446, Press = 0.427723370011485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13695.254   -13695.254   -13836.812   -13836.812     273.8538     273.8538    47590.828    47590.828   -562.40899   -562.40899 
   31000   -13694.619   -13694.619   -13833.198   -13833.198     268.0908     268.0908    47575.542    47575.542    25.274395    25.274395 
Loop time of 41.1378 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.100 ns/day, 11.427 hours/ns, 24.309 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.706     | 40.706     | 40.706     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086674   | 0.086674   | 0.086674   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30225    | 0.30225    | 0.30225    |   0.0 |  0.73
Other   |            | 0.04269    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54126e+06 ave 1.54126e+06 max 1.54126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541256
Ave neighs/atom = 385.314
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 = 272.969930356425, Press = 2.26423727619206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13694.619   -13694.619   -13833.198   -13833.198     268.0908     268.0908    47575.542    47575.542    25.274395    25.274395 
   32000    -13695.24    -13695.24   -13837.293   -13837.293    274.81006    274.81006    47511.388    47511.388    1666.8278    1666.8278 
Loop time of 43.8997 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.194 hours/ns, 22.779 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    | 43.518     | 43.518     | 43.518     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10689    | 0.10689    | 0.10689    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23259    | 0.23259    | 0.23259    |   0.0 |  0.53
Other   |            | 0.04236    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54239e+06 ave 1.54239e+06 max 1.54239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542388
Ave neighs/atom = 385.597
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47572.4019078504

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0