# 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 4.840916037559509*${_u_distance}
variable latticeconst_converted equal 4.840916037559509*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.84091603755951
Lattice spacing in x,y,z = 4.84092 4.84092 4.84092
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.4092 48.4092 48.4092)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470877 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 113444.292373223    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*1*${_u_distance})
variable      V0_metal equal 113444.292373223/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 113444.292373223*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 113444.292373223 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4266.6318   -4266.6318   -4418.1643   -4418.1643       293.15       293.15    113444.29    113444.29    1426.7359    1426.7359 
    1000   -4093.8644   -4093.8644   -4247.1434   -4247.1434    296.52851    296.52851    116513.14    116513.14    1052.3597    1052.3597 
Loop time of 62.2112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.389 ns/day, 17.281 hours/ns, 16.074 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.083     | 61.083     | 61.083     |   0.0 | 98.19
Neigh   | 0.36366    | 0.36366    | 0.36366    |   0.0 |  0.58
Comm    | 0.33984    | 0.33984    | 0.33984    |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.37666    | 0.37666    | 0.37666    |   0.0 |  0.61
Other   |            | 0.04847    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.99246e+06 ave 4.99246e+06 max 4.99246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4992460
Ave neighs/atom = 1248.12
Neighbor list builds = 1
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -4093.8644   -4093.8644   -4247.1434   -4247.1434    296.52851    296.52851    116513.14    116513.14    1052.3597    1052.3597 
    2000   -4114.3131   -4114.3131   -4263.9131   -4263.9131    289.41134    289.41134    116411.83    116411.83    205.88469    205.88469 
Loop time of 58.4265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.230 hours/ns, 17.116 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.632     | 57.632     | 57.632     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28725    | 0.28725    | 0.28725    |   0.0 |  0.49
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45894    | 0.45894    | 0.45894    |   0.0 |  0.79
Other   |            | 0.0485     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97283e+06 ave 4.97283e+06 max 4.97283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4972828
Ave neighs/atom = 1243.21
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4114.3131   -4114.3131   -4263.9131   -4263.9131    289.41134    289.41134    116411.83    116411.83    205.88469    205.88469 
    3000   -4101.3653   -4101.3653   -4253.4732   -4253.4732    294.26294    294.26294    116658.82    116658.82  -0.83886995  -0.83886995 
Loop time of 56.4126 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.532 ns/day, 15.670 hours/ns, 17.727 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    | 55.692     | 55.692     | 55.692     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34675    | 0.34675    | 0.34675    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32558    | 0.32558    | 0.32558    |   0.0 |  0.58
Other   |            | 0.04805    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97767e+06 ave 4.97767e+06 max 4.97767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4977670
Ave neighs/atom = 1244.42
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) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -4101.3653   -4101.3653   -4253.4732   -4253.4732    294.26294    294.26294    116658.82    116658.82  -0.83886995  -0.83886995 
    4000   -4113.0245   -4113.0245   -4261.8283   -4261.8283    287.87098    287.87098    116553.35    116553.35   -209.91666   -209.91666 
Loop time of 54.0478 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.599 ns/day, 15.013 hours/ns, 18.502 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.471     | 53.471     | 53.471     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33014    | 0.33014    | 0.33014    |   0.0 |  0.61
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.20815    | 0.20815    | 0.20815    |   0.0 |  0.39
Other   |            | 0.03828    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96782e+06 ave 4.96782e+06 max 4.96782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967818
Ave neighs/atom = 1241.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4113.0245   -4113.0245   -4261.8283   -4261.8283    287.87098    287.87098    116553.35    116553.35   -209.91666   -209.91666 
    5000   -4101.6787   -4101.6787   -4256.6874   -4256.6874    299.87468    299.87468    116623.16    116623.16   -69.792523   -69.792523 
Loop time of 55.0577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.294 hours/ns, 18.163 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    | 54.387     | 54.387     | 54.387     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20518    | 0.20518    | 0.20518    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43755    | 0.43755    | 0.43755    |   0.0 |  0.79
Other   |            | 0.02811    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97223e+06 ave 4.97223e+06 max 4.97223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4972230
Ave neighs/atom = 1243.06
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 = 298.892056741733, Press = -26.28598929153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4101.6787   -4101.6787   -4256.6874   -4256.6874    299.87468    299.87468    116623.16    116623.16   -69.792523   -69.792523 
    6000   -4110.8604   -4110.8604   -4259.9286   -4259.9286    288.38267    288.38267    116482.71    116482.71    205.52716    205.52716 
Loop time of 55.6617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.462 hours/ns, 17.966 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.027     | 55.027     | 55.027     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26468    | 0.26468    | 0.26468    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30171    | 0.30171    | 0.30171    |   0.0 |  0.54
Other   |            | 0.06845    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96973e+06 ave 4.96973e+06 max 4.96973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4969730
Ave neighs/atom = 1242.43
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 = 293.225763652313, Press = -5.69407495823245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -4110.8604   -4110.8604   -4259.9286   -4259.9286    288.38267    288.38267    116482.71    116482.71    205.52716    205.52716 
    7000   -4103.8524   -4103.8524   -4256.1638   -4256.1638    294.65665    294.65665    116609.17    116609.17   -4.8964684   -4.8964684 
Loop time of 54.1949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.594 ns/day, 15.054 hours/ns, 18.452 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.637     | 53.637     | 53.637     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24645    | 0.24645    | 0.24645    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26287    | 0.26287    | 0.26287    |   0.0 |  0.49
Other   |            | 0.04897    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97517e+06 ave 4.97517e+06 max 4.97517e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4975174
Ave neighs/atom = 1243.79
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 = 293.351111665227, Press = -14.9990523419556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4103.8524   -4103.8524   -4256.1638   -4256.1638    294.65665    294.65665    116609.17    116609.17   -4.8964684   -4.8964684 
    8000   -4107.4598   -4107.4598   -4259.2919   -4259.2919    293.72958    293.72958    116722.37    116722.37   -705.59571   -705.59571 
Loop time of 53.9405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.983 hours/ns, 18.539 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.266     | 53.266     | 53.266     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24523    | 0.24523    | 0.24523    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34144    | 0.34144    | 0.34144    |   0.0 |  0.63
Other   |            | 0.08816    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96997e+06 ave 4.96997e+06 max 4.96997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4969972
Ave neighs/atom = 1242.49
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 = 293.162668092371, Press = -5.36530991344388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -4107.4598   -4107.4598   -4259.2919   -4259.2919    293.72958    293.72958    116722.37    116722.37   -705.59571   -705.59571 
    9000    -4101.776    -4101.776   -4255.8369   -4255.8369    298.04122    298.04122    116682.11    116682.11   -244.75168   -244.75168 
Loop time of 53.7313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.608 ns/day, 14.925 hours/ns, 18.611 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.037     | 53.037     | 53.037     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28542    | 0.28542    | 0.28542    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32055    | 0.32055    | 0.32055    |   0.0 |  0.60
Other   |            | 0.08824    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96666e+06 ave 4.96666e+06 max 4.96666e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4966662
Ave neighs/atom = 1241.67
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 = 293.798884709465, Press = -4.0390157679498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -4101.776    -4101.776   -4255.8369   -4255.8369    298.04122    298.04122    116682.11    116682.11   -244.75168   -244.75168 
   10000   -4108.3992   -4108.3992    -4257.907    -4257.907    289.23307    289.23307    116589.12    116589.12   -77.019035   -77.019035 
Loop time of 53.9161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.977 hours/ns, 18.547 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.225     | 53.225     | 53.225     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32562    | 0.32562    | 0.32562    |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31689    | 0.31689    | 0.31689    |   0.0 |  0.59
Other   |            | 0.0487     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96776e+06 ave 4.96776e+06 max 4.96776e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967762
Ave neighs/atom = 1241.94
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 = 293.653653757013, Press = -0.802776735470798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -4108.3992   -4108.3992    -4257.907    -4257.907    289.23307    289.23307    116589.12    116589.12   -77.019035   -77.019035 
   11000   -4101.2236   -4101.2236    -4253.941    -4253.941    295.44222    295.44222    116688.21    116688.21   -154.78757   -154.78757 
Loop time of 54.0706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.020 hours/ns, 18.494 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.479     | 53.479     | 53.479     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26101    | 0.26101    | 0.26101    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28213    | 0.28213    | 0.28213    |   0.0 |  0.52
Other   |            | 0.0482     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97145e+06 ave 4.97145e+06 max 4.97145e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4971448
Ave neighs/atom = 1242.86
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 = 293.836757251423, Press = 0.0494592960650981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4101.2236   -4101.2236    -4253.941    -4253.941    295.44222    295.44222    116688.21    116688.21   -154.78757   -154.78757 
   12000   -4108.9982   -4108.9982    -4260.092    -4260.092    292.30127    292.30127    116603.76    116603.76   -275.73561   -275.73561 
Loop time of 53.6486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.902 hours/ns, 18.640 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.11      | 53.11      | 53.11      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20054    | 0.20054    | 0.20054    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30983    | 0.30983    | 0.30983    |   0.0 |  0.58
Other   |            | 0.02824    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96727e+06 ave 4.96727e+06 max 4.96727e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4967268
Ave neighs/atom = 1241.82
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 = 293.881669554719, Press = 1.1469765127458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -4108.9982   -4108.9982    -4260.092    -4260.092    292.30127    292.30127    116603.76    116603.76   -275.73561   -275.73561 
   13000   -4105.2019   -4105.2019   -4255.6007   -4255.6007     290.9567     290.9567     116733.3     116733.3   -477.50883   -477.50883 
Loop time of 53.6315 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.611 ns/day, 14.898 hours/ns, 18.646 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.999     | 52.999     | 52.999     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18512    | 0.18512    | 0.18512    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39924    | 0.39924    | 0.39924    |   0.0 |  0.74
Other   |            | 0.0484     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97108e+06 ave 4.97108e+06 max 4.97108e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4971084
Ave neighs/atom = 1242.77
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 = 293.888965157065, Press = -0.0509220980460108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4105.2019   -4105.2019   -4255.6007   -4255.6007     290.9567     290.9567     116733.3     116733.3   -477.50883   -477.50883 
   14000   -4105.6836   -4105.6836   -4255.1816   -4255.1816    289.21411    289.21411     116714.8     116714.8   -380.35804   -380.35804 
Loop time of 53.7479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.608 ns/day, 14.930 hours/ns, 18.605 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.046     | 53.046     | 53.046     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27898    | 0.27898    | 0.27898    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33478    | 0.33478    | 0.33478    |   0.0 |  0.62
Other   |            | 0.08838    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.9657e+06 ave 4.9657e+06 max 4.9657e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4965696
Ave neighs/atom = 1241.42
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 = 293.726971802225, Press = 2.37072433527111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -4105.6836   -4105.6836   -4255.1816   -4255.1816    289.21411    289.21411     116714.8     116714.8   -380.35804   -380.35804 
   15000   -4105.2886   -4105.2886   -4256.5767   -4256.5767    292.67696    292.67696    116608.61    116608.61   -46.718927   -46.718927 
Loop time of 59.1934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.460 ns/day, 16.443 hours/ns, 16.894 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.585     | 58.585     | 58.585     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2484     | 0.2484     | 0.2484     |   0.0 |  0.42
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.29162    | 0.29162    | 0.29162    |   0.0 |  0.49
Other   |            | 0.0683     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.96647e+06 ave 4.96647e+06 max 4.96647e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4966474
Ave neighs/atom = 1241.62
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 = 293.802883239205, Press = 1.83042359201279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -4105.2886   -4105.2886   -4256.5767   -4256.5767    292.67696    292.67696    116608.61    116608.61   -46.718927   -46.718927 
   16000   -4110.2763   -4110.2763   -4261.2012   -4261.2012    291.97437    291.97437    116508.47    116508.47    40.974635    40.974635 
Loop time of 62.7002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.417 hours/ns, 15.949 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.827     | 61.827     | 61.827     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40438    | 0.40438    | 0.40438    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42088    | 0.42088    | 0.42088    |   0.0 |  0.67
Other   |            | 0.04798    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97032e+06 ave 4.97032e+06 max 4.97032e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4970318
Ave neighs/atom = 1242.58
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 = 293.694714312973, Press = 1.9470386222391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -4110.2763   -4110.2763   -4261.2012   -4261.2012    291.97437    291.97437    116508.47    116508.47    40.974635    40.974635 
   17000   -4106.5222   -4106.5222    -4256.265    -4256.265    289.68759    289.68759    116534.98    116534.98    265.04044    265.04044 
Loop time of 59.5121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.452 ns/day, 16.531 hours/ns, 16.803 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.747     | 58.747     | 58.747     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26547    | 0.26547    | 0.26547    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42313    | 0.42313    | 0.42313    |   0.0 |  0.71
Other   |            | 0.07694    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97399e+06 ave 4.97399e+06 max 4.97399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4973988
Ave neighs/atom = 1243.5
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 = 293.666232849188, Press = 0.372979089767001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -4106.5222   -4106.5222    -4256.265    -4256.265    289.68759    289.68759    116534.98    116534.98    265.04044    265.04044 
   18000    -4111.191    -4111.191   -4260.6481   -4260.6481    289.13498    289.13498    116480.26    116480.26    170.29013    170.29013 
Loop time of 60.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.893 hours/ns, 16.444 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.072     | 60.072     | 60.072     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24528    | 0.24528    | 0.24528    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42938    | 0.42938    | 0.42938    |   0.0 |  0.71
Other   |            | 0.06725    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97281e+06 ave 4.97281e+06 max 4.97281e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4972808
Ave neighs/atom = 1243.2
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 = 293.483364680693, Press = 0.565303329831101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -4111.191    -4111.191   -4260.6481   -4260.6481    289.13498    289.13498    116480.26    116480.26    170.29013    170.29013 
   19000   -4104.0901   -4104.0901   -4255.1546   -4255.1546    292.24452    292.24452    116402.45    116402.45    896.04484    896.04484 
Loop time of 62.6306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.380 ns/day, 17.397 hours/ns, 15.967 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.948     | 61.948     | 61.948     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31448    | 0.31448    | 0.31448    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27997    | 0.27997    | 0.27997    |   0.0 |  0.45
Other   |            | 0.08783    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97481e+06 ave 4.97481e+06 max 4.97481e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4974812
Ave neighs/atom = 1243.7
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 = 293.429556173888, Press = 0.263993985865196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -4104.0901   -4104.0901   -4255.1546   -4255.1546    292.24452    292.24452    116402.45    116402.45    896.04484    896.04484 
   20000    -4105.441    -4105.441    -4261.623    -4261.623    302.14462    302.14462    116366.55    116366.55    613.85433    613.85433 
Loop time of 61.9194 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.395 ns/day, 17.200 hours/ns, 16.150 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.19      | 61.19      | 61.19      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28605    | 0.28605    | 0.28605    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36047    | 0.36047    | 0.36047    |   0.0 |  0.58
Other   |            | 0.08252    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97773e+06 ave 4.97773e+06 max 4.97773e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4977732
Ave neighs/atom = 1244.43
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 = 293.338405062459, Press = -0.282097775326612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -4105.441    -4105.441    -4261.623    -4261.623    302.14462    302.14462    116366.55    116366.55    613.85433    613.85433 
   21000   -4107.6314   -4107.6314   -4258.6488   -4258.6488    292.15337    292.15337    116378.96    116378.96    729.99158    729.99158 
Loop time of 61.8086 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.398 ns/day, 17.169 hours/ns, 16.179 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.177     | 61.177     | 61.177     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29407    | 0.29407    | 0.29407    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24958    | 0.24958    | 0.24958    |   0.0 |  0.40
Other   |            | 0.08776    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97971e+06 ave 4.97971e+06 max 4.97971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4979708
Ave neighs/atom = 1244.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.283526216232, Press = -0.883266055266981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -4107.6314   -4107.6314   -4258.6488   -4258.6488    292.15337    292.15337    116378.96    116378.96    729.99158    729.99158 
   22000   -4102.6194   -4102.6194   -4255.3822   -4255.3822       295.53       295.53    116597.67    116597.67     93.05886     93.05886 
Loop time of 61.8287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.397 ns/day, 17.175 hours/ns, 16.174 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.095     | 61.095     | 61.095     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28556    | 0.28556    | 0.28556    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35997    | 0.35997    | 0.35997    |   0.0 |  0.58
Other   |            | 0.08826    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97774e+06 ave 4.97774e+06 max 4.97774e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4977736
Ave neighs/atom = 1244.43
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 = 293.259381915516, Press = -0.618140484704103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.73 | 25.73 | 25.73 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -4102.6194   -4102.6194   -4255.3822   -4255.3822       295.53       295.53    116597.67    116597.67     93.05886     93.05886 
   23000   -4107.6071   -4107.6071   -4261.3387   -4261.3387    297.40417    297.40417    116580.61    116580.61   -268.81762   -268.81762 
Loop time of 62.8885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.469 hours/ns, 15.901 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.156     | 62.156     | 62.156     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14426    | 0.14426    | 0.14426    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52054    | 0.52054    | 0.52054    |   0.0 |  0.83
Other   |            | 0.0678     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21327 ave 21327 max 21327 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:  4.97011e+06 ave 4.97011e+06 max 4.97011e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4970112
Ave neighs/atom = 1242.53
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
116573.224334686

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0