# 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 4.08964262008667*${_u_distance}
variable latticeconst_converted equal 4.08964262008667*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08964262008667
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000525951 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ag__MO_947112899505_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9957062992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9957062992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9957062992 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11258.804   -11258.804   -11399.998   -11399.998       273.15       273.15    68399.996    68399.996    2204.8652    2204.8652 
    1000   -11099.312   -11099.312   -11245.554   -11245.554    282.91488    282.91488    69807.432    69807.432    131.67946    131.67946 
Loop time of 31.1472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.774 ns/day, 8.652 hours/ns, 32.106 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.52      | 30.52      | 30.52      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14821    | 0.14821    | 0.14821    |   0.0 |  0.48
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.43788    | 0.43788    | 0.43788    |   0.0 |  1.41
Other   |            | 0.04148    |            |       |  0.13

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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11099.312   -11099.312   -11245.554   -11245.554    282.91488    282.91488    69807.432    69807.432    131.67946    131.67946 
    2000   -11118.136   -11118.136   -11256.558   -11256.558    267.78675    267.78675     69723.39     69723.39   -81.547787   -81.547787 
Loop time of 30.9046 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.585 hours/ns, 32.358 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.244     | 30.244     | 30.244     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18119    | 0.18119    | 0.18119    |   0.0 |  0.59
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41823    | 0.41823    | 0.41823    |   0.0 |  1.35
Other   |            | 0.06134    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  562508 ave 562508 max 562508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562508
Ave neighs/atom = 140.627
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11118.136   -11118.136   -11256.558   -11256.558    267.78675    267.78675     69723.39     69723.39   -81.547787   -81.547787 
    3000   -11106.718   -11106.718   -11248.696   -11248.696     274.6674     274.6674    69721.727    69721.727    865.20904    865.20904 
Loop time of 30.9413 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.792 ns/day, 8.595 hours/ns, 32.319 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.434     | 30.434     | 30.434     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14284    | 0.14284    | 0.14284    |   0.0 |  0.46
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.32341    | 0.32341    | 0.32341    |   0.0 |  1.05
Other   |            | 0.04139    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  561866 ave 561866 max 561866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561866
Ave neighs/atom = 140.466
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11106.718   -11106.718   -11248.696   -11248.696     274.6674     274.6674    69721.727    69721.727    865.20904    865.20904 
    4000   -11115.603   -11115.603   -11256.056   -11256.056    271.71643    271.71643    69674.367    69674.367    711.84247    711.84247 
Loop time of 31.0996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.639 hours/ns, 32.155 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.396     | 30.396     | 30.396     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19179    | 0.19179    | 0.19179    |   0.0 |  0.62
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.46888    | 0.46888    | 0.46888    |   0.0 |  1.51
Other   |            | 0.0427     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  562114 ave 562114 max 562114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562114
Ave neighs/atom = 140.529
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11115.603   -11115.603   -11256.056   -11256.056    271.71643    271.71643    69674.367    69674.367    711.84247    711.84247 
    5000   -11107.437   -11107.437   -11250.803   -11250.803    277.35136    277.35136    69771.158    69771.158    -60.77882    -60.77882 
Loop time of 31.1938 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.770 ns/day, 8.665 hours/ns, 32.058 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.594     | 30.594     | 30.594     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13124    | 0.13124    | 0.13124    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40764    | 0.40764    | 0.40764    |   0.0 |  1.31
Other   |            | 0.06111    |            |       |  0.20

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:  562022 ave 562022 max 562022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562022
Ave neighs/atom = 140.506
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 = 275.151578780412, Press = 46.3626360538546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11107.437   -11107.437   -11250.803   -11250.803    277.35136    277.35136    69771.158    69771.158    -60.77882    -60.77882 
    6000   -11115.032   -11115.032   -11254.979   -11254.979    270.73798    270.73798    69753.348    69753.348    -386.9254    -386.9254 
Loop time of 30.3033 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.851 ns/day, 8.418 hours/ns, 33.000 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.687     | 29.687     | 29.687     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17114    | 0.17114    | 0.17114    |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3833     | 0.3833     | 0.3833     |   0.0 |  1.26
Other   |            | 0.06145    |            |       |  0.20

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:  561954 ave 561954 max 561954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561954
Ave neighs/atom = 140.488
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 = 273.743633289784, Press = -17.226676158426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11115.032   -11115.032   -11254.979   -11254.979    270.73798    270.73798    69753.348    69753.348    -386.9254    -386.9254 
    7000   -11108.827   -11108.827   -11252.612   -11252.612      278.162      278.162    69755.274    69755.274    5.8544311    5.8544311 
Loop time of 30.7783 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.807 ns/day, 8.550 hours/ns, 32.490 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.181     | 30.181     | 30.181     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10231    | 0.10231    | 0.10231    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45375    | 0.45375    | 0.45375    |   0.0 |  1.47
Other   |            | 0.04154    |            |       |  0.13

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:  561720 ave 561720 max 561720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561720
Ave neighs/atom = 140.43
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 = 273.194391998037, Press = -12.1298108638906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11108.827   -11108.827   -11252.612   -11252.612      278.162      278.162    69755.274    69755.274    5.8544311    5.8544311 
    8000   -11113.166   -11113.166   -11253.206   -11253.206    270.91743    270.91743    69703.634    69703.634    601.56681    601.56681 
Loop time of 29.9408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.886 ns/day, 8.317 hours/ns, 33.399 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.33      | 29.33      | 29.33      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12206    | 0.12206    | 0.12206    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42717    | 0.42717    | 0.42717    |   0.0 |  1.43
Other   |            | 0.06142    |            |       |  0.21

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:  562062 ave 562062 max 562062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562062
Ave neighs/atom = 140.516
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 = 273.413119024375, Press = -12.3349935866152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11113.166   -11113.166   -11253.206   -11253.206    270.91743    270.91743    69703.634    69703.634    601.56681    601.56681 
    9000   -11110.387   -11110.387   -11251.483   -11251.483    272.96136    272.96136    69784.743    69784.743   -422.27159   -422.27159 
Loop time of 30.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.847 ns/day, 8.430 hours/ns, 32.952 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.742     | 29.742     | 29.742     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13135    | 0.13135    | 0.13135    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35266    | 0.35266    | 0.35266    |   0.0 |  1.16
Other   |            | 0.1214     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561962 ave 561962 max 561962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561962
Ave neighs/atom = 140.49
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 = 273.418026499882, Press = -9.3093866783505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11110.387   -11110.387   -11251.483   -11251.483    272.96136    272.96136    69784.743    69784.743   -422.27159   -422.27159 
   10000   -11114.536   -11114.536   -11254.957   -11254.957    271.65339    271.65339    69734.116    69734.116   -96.335256   -96.335256 
Loop time of 30.7075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.814 ns/day, 8.530 hours/ns, 32.565 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.143     | 30.143     | 30.143     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050533   | 0.050533   | 0.050533   |   0.0 |  0.16
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.43247    | 0.43247    | 0.43247    |   0.0 |  1.41
Other   |            | 0.08125    |            |       |  0.26

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:  561778 ave 561778 max 561778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561778
Ave neighs/atom = 140.445
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 = 273.433052094105, Press = -1.54369782938531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11114.536   -11114.536   -11254.957   -11254.957    271.65339    271.65339    69734.116    69734.116   -96.335256   -96.335256 
   11000    -11108.65    -11108.65   -11250.692   -11250.692     274.7893     274.7893    69793.848    69793.848   -435.31996   -435.31996 
Loop time of 30.8153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.560 hours/ns, 32.451 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.07      | 30.07      | 30.07      |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091147   | 0.091147   | 0.091147   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.59298    | 0.59298    | 0.59298    |   0.0 |  1.92
Other   |            | 0.06122    |            |       |  0.20

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:  561750 ave 561750 max 561750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561750
Ave neighs/atom = 140.438
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 = 273.288987827296, Press = -1.78032356074396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11108.65    -11108.65   -11250.692   -11250.692     274.7893     274.7893    69793.848    69793.848   -435.31996   -435.31996 
   12000   -11113.263   -11113.263   -11254.865   -11254.865    273.93896    273.93896    69723.121    69723.121    167.20717    167.20717 
Loop time of 30.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.823 ns/day, 8.501 hours/ns, 32.674 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.083     | 30.083     | 30.083     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32811    | 0.32811    | 0.32811    |   0.0 |  1.07
Other   |            | 0.06186    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  561628 ave 561628 max 561628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561628
Ave neighs/atom = 140.407
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 = 273.459916815436, Press = -0.89398502304081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11113.263   -11113.263   -11254.865   -11254.865    273.93896    273.93896    69723.121    69723.121    167.20717    167.20717 
   13000   -11112.477   -11112.477   -11251.553   -11251.553    269.05159    269.05159    69765.303    69765.303   -147.36921   -147.36921 
Loop time of 30.9439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.792 ns/day, 8.596 hours/ns, 32.317 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.298     | 30.298     | 30.298     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1113     | 0.1113     | 0.1113     |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51329    | 0.51329    | 0.51329    |   0.0 |  1.66
Other   |            | 0.02151    |            |       |  0.07

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:  561934 ave 561934 max 561934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561934
Ave neighs/atom = 140.483
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 = 273.351709988963, Press = 1.75255029074282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11112.477   -11112.477   -11251.553   -11251.553    269.05159    269.05159    69765.303    69765.303   -147.36921   -147.36921 
   14000   -11113.037   -11113.037   -11254.072   -11254.072    272.84236    272.84236    69750.717    69750.717   -230.73713   -230.73713 
Loop time of 30.1456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.866 ns/day, 8.374 hours/ns, 33.172 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.358     | 29.358     | 29.358     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19198    | 0.19198    | 0.19198    |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.53435    | 0.53435    | 0.53435    |   0.0 |  1.77
Other   |            | 0.06138    |            |       |  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:  562082 ave 562082 max 562082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562082
Ave neighs/atom = 140.52
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 = 273.432308203525, Press = 2.39018477725883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11113.037   -11113.037   -11254.072   -11254.072    272.84236    272.84236    69750.717    69750.717   -230.73713   -230.73713 
   15000   -11114.277   -11114.277   -11252.981   -11252.981     268.3317     268.3317     69771.81     69771.81   -421.16701   -421.16701 
Loop time of 29.1021 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.969 ns/day, 8.084 hours/ns, 34.362 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.432     | 28.432     | 28.432     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1715     | 0.1715     | 0.1715     |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39944    | 0.39944    | 0.39944    |   0.0 |  1.37
Other   |            | 0.09877    |            |       |  0.34

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:  561920 ave 561920 max 561920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561920
Ave neighs/atom = 140.48
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 = 273.474129958104, Press = 2.48032939009236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11114.277   -11114.277   -11252.981   -11252.981     268.3317     268.3317     69771.81     69771.81   -421.16701   -421.16701 
   16000   -11113.157   -11113.157   -11253.985   -11253.985    272.44076    272.44076    69734.753    69734.753    69.312585    69.312585 
Loop time of 31.2043 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.769 ns/day, 8.668 hours/ns, 32.047 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.558     | 30.558     | 30.558     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091146   | 0.091146   | 0.091146   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48309    | 0.48309    | 0.48309    |   0.0 |  1.55
Other   |            | 0.07156    |            |       |  0.23

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:  561832 ave 561832 max 561832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561832
Ave neighs/atom = 140.458
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 = 273.535803542133, Press = 1.44096010248933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11113.157   -11113.157   -11253.985   -11253.985    272.44076    272.44076    69734.753    69734.753    69.312585    69.312585 
   17000   -11114.529   -11114.529   -11255.224   -11255.224    272.18366    272.18366    69726.534    69726.534   -21.174946   -21.174946 
Loop time of 30.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.795 ns/day, 8.588 hours/ns, 32.345 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.142     | 30.142     | 30.142     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17129    | 0.17129    | 0.17129    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.58228    | 0.58228    | 0.58228    |   0.0 |  1.88
Other   |            | 0.02155    |            |       |  0.07

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:  561654 ave 561654 max 561654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561654
Ave neighs/atom = 140.413
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 = 273.484151866984, Press = -1.05058032382213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11114.529   -11114.529   -11255.224   -11255.224    272.18366    272.18366    69726.534    69726.534   -21.174946   -21.174946 
   18000   -11113.556   -11113.556   -11255.618   -11255.618    274.82857    274.82857    69797.608    69797.608   -1039.6795   -1039.6795 
Loop time of 30.7397 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.811 ns/day, 8.539 hours/ns, 32.531 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.061     | 30.061     | 30.061     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17994    | 0.17994    | 0.17994    |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43663    | 0.43663    | 0.43663    |   0.0 |  1.42
Other   |            | 0.06194    |            |       |  0.20

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:  561666 ave 561666 max 561666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561666
Ave neighs/atom = 140.417
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 = 273.505633737904, Press = -1.01347373089009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11113.556   -11113.556   -11255.618   -11255.618    274.82857    274.82857    69797.608    69797.608   -1039.6795   -1039.6795 
   19000   -11112.622   -11112.622   -11254.172   -11254.172    273.83676    273.83676    69819.156    69819.156   -1139.9182   -1139.9182 
Loop time of 30.1826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.863 ns/day, 8.384 hours/ns, 33.132 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.665     | 29.665     | 29.665     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15189    | 0.15189    | 0.15189    |   0.0 |  0.50
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.28427    | 0.28427    | 0.28427    |   0.0 |  0.94
Other   |            | 0.08182    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561688 ave 561688 max 561688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561688
Ave neighs/atom = 140.422
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 = 273.448808287934, Press = -1.6247417266586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11112.622   -11112.622   -11254.172   -11254.172    273.83676    273.83676    69819.156    69819.156   -1139.9182   -1139.9182 
   20000   -11111.218   -11111.218   -11251.715   -11251.715    271.79967    271.79967    69769.184    69769.184   -205.38766   -205.38766 
Loop time of 30.4215 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.840 ns/day, 8.450 hours/ns, 32.871 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.697     | 29.697     | 29.697     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18169    | 0.18169    | 0.18169    |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46186    | 0.46186    | 0.46186    |   0.0 |  1.52
Other   |            | 0.0814     |            |       |  0.27

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:  561660 ave 561660 max 561660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561660
Ave neighs/atom = 140.415
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 = 273.398849847617, Press = -0.894788758137154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11111.218   -11111.218   -11251.715   -11251.715    271.79967    271.79967    69769.184    69769.184   -205.38766   -205.38766 
   21000    -11111.87    -11111.87   -11251.467   -11251.467    270.05974    270.05974    69880.467    69880.467   -1776.3523   -1776.3523 
Loop time of 28.3244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.050 ns/day, 7.868 hours/ns, 35.305 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.721     | 27.721     | 27.721     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11099    | 0.11099    | 0.11099    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38089    | 0.38089    | 0.38089    |   0.0 |  1.34
Other   |            | 0.1118     |            |       |  0.39

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:  562012 ave 562012 max 562012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562012
Ave neighs/atom = 140.503
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 = 273.402923963399, Press = -1.30349277695507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -11111.87    -11111.87   -11251.467   -11251.467    270.05974    270.05974    69880.467    69880.467   -1776.3523   -1776.3523 
   22000   -11115.127   -11115.127   -11255.412   -11255.412    271.39141    271.39141    69763.901    69763.901    -553.4327    -553.4327 
Loop time of 28.9765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.982 ns/day, 8.049 hours/ns, 34.511 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.217     | 28.217     | 28.217     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19113    | 0.19113    | 0.19113    |   0.0 |  0.66
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52545    | 0.52545    | 0.52545    |   0.0 |  1.81
Other   |            | 0.04299    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  561492 ave 561492 max 561492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561492
Ave neighs/atom = 140.373
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 = 273.353995457163, Press = -0.195888703534554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11115.127   -11115.127   -11255.412   -11255.412    271.39141    271.39141    69763.901    69763.901    -553.4327    -553.4327 
   23000   -11111.354   -11111.354   -11251.648   -11251.648    271.40704    271.40704    69769.289    69769.289   -135.05631   -135.05631 
Loop time of 28.8195 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.005 hours/ns, 34.699 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.197     | 28.197     | 28.197     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17545    | 0.17545    | 0.17545    |   0.0 |  0.61
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.4253     | 0.4253     | 0.4253     |   0.0 |  1.48
Other   |            | 0.0213     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  561856 ave 561856 max 561856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561856
Ave neighs/atom = 140.464
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 = 273.252031623548, Press = 0.206695504233611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11111.354   -11111.354   -11251.648   -11251.648    271.40704    271.40704    69769.289    69769.289   -135.05631   -135.05631 
   24000   -11109.637   -11109.637   -11250.702   -11250.702    272.89916    272.89916    69703.132    69703.132    875.57108    875.57108 
Loop time of 28.8445 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.012 hours/ns, 34.669 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.058     | 28.058     | 28.058     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091279   | 0.091279   | 0.091279   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.67392    | 0.67392    | 0.67392    |   0.0 |  2.34
Other   |            | 0.02155    |            |       |  0.07

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:  562082 ave 562082 max 562082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562082
Ave neighs/atom = 140.52
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
69749.4042447831

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0