# 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 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
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 = 0.00037694 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_2004NISTretabulation_CuAgAu__MO_318213562153_000
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 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 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    68399.992    68399.992    2204.8959    2204.8959 
    1000   -11099.312   -11099.312   -11245.554   -11245.554    282.91424    282.91424    69807.438    69807.438    131.58586    131.58586 
Loop time of 33.5854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.329 hours/ns, 29.775 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.957     | 32.957     | 32.957     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15168    | 0.15168    | 0.15168    |   0.0 |  0.45
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45607    | 0.45607    | 0.45607    |   0.0 |  1.36
Other   |            | 0.02075    |            |       |  0.06

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    282.91424    282.91424    69807.438    69807.438    131.58586    131.58586 
    2000   -11118.136   -11118.136   -11256.558   -11256.558     267.7879     267.7879     69723.39     69723.39   -81.505351   -81.505351 
Loop time of 34.5569 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.599 hours/ns, 28.938 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.779     | 33.779     | 33.779     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24139    | 0.24139    | 0.24139    |   0.0 |  0.70
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.51605    | 0.51605    | 0.51605    |   0.0 |  1.49
Other   |            | 0.02083    |            |       |  0.06

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     267.7879     267.7879     69723.39     69723.39   -81.505351   -81.505351 
    3000   -11106.718   -11106.718   -11248.696   -11248.696    274.66735    274.66735     69721.73     69721.73    865.22666    865.22666 
Loop time of 33.8667 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.407 hours/ns, 29.528 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.347     | 33.347     | 33.347     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071141   | 0.071141   | 0.071141   |   0.0 |  0.21
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.42703    | 0.42703    | 0.42703    |   0.0 |  1.26
Other   |            | 0.02106    |            |       |  0.06

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:  561864 ave 561864 max 561864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561864
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    274.66735    274.66735     69721.73     69721.73    865.22666    865.22666 
    4000   -11115.603   -11115.603   -11256.056   -11256.056    271.71628    271.71628    69674.363    69674.363    712.05477    712.05477 
Loop time of 31.3098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.760 ns/day, 8.697 hours/ns, 31.939 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    | 30.785     | 30.785     | 30.785     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099039   | 0.099039   | 0.099039   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38442    | 0.38442    | 0.38442    |   0.0 |  1.23
Other   |            | 0.04126    |            |       |  0.13

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    271.71628    271.71628    69674.363    69674.363    712.05477    712.05477 
    5000   -11107.437   -11107.437   -11250.802   -11250.802    277.34912    277.34912    69771.162    69771.162   -60.679857   -60.679857 
Loop time of 32.6433 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.647 ns/day, 9.068 hours/ns, 30.634 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.861     | 31.861     | 31.861     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13206    | 0.13206    | 0.13206    |   0.0 |  0.40
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.58868    | 0.58868    | 0.58868    |   0.0 |  1.80
Other   |            | 0.06167    |            |       |  0.19

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 = 275.151265443888, Press = 46.2925657964631
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   -11250.802   -11250.802    277.34912    277.34912    69771.162    69771.162   -60.679857   -60.679857 
    6000   -11115.032   -11115.032   -11254.979   -11254.979    270.73755    270.73755    69753.325    69753.325   -386.57727   -386.57727 
Loop time of 32.0524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.696 ns/day, 8.903 hours/ns, 31.199 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.547     | 31.547     | 31.547     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11167    | 0.11167    | 0.11167    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35284    | 0.35284    | 0.35284    |   0.0 |  1.10
Other   |            | 0.04126    |            |       |  0.13

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 = 273.743727151049, Press = -17.2435713568588
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    270.73755    270.73755    69753.325    69753.325   -386.57727   -386.57727 
    7000   -11108.827   -11108.827    -11252.61    -11252.61    278.15862    278.15862    69755.231    69755.231     6.799128     6.799128 
Loop time of 32.5007 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.658 ns/day, 9.028 hours/ns, 30.769 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.643     | 31.643     | 31.643     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23157    | 0.23157    | 0.23157    |   0.0 |  0.71
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.58482    | 0.58482    | 0.58482    |   0.0 |  1.80
Other   |            | 0.04122    |            |       |  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 = 273.194385851629, Press = -12.1249529747406
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    -11252.61    -11252.61    278.15862    278.15862    69755.231    69755.231     6.799128     6.799128 
    8000   -11113.165   -11113.165   -11253.204   -11253.204    270.91552    270.91552    69703.689    69703.689    601.08066    601.08066 
Loop time of 32.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.646 ns/day, 9.069 hours/ns, 30.630 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.921     | 31.921     | 31.921     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51261    | 0.51261    | 0.51261    |   0.0 |  1.57
Other   |            | 0.1018     |            |       |  0.31

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 = 273.413146615344, Press = -12.3330153519927
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   -11113.165   -11113.165   -11253.204   -11253.204    270.91552    270.91552    69703.689    69703.689    601.08066    601.08066 
    9000   -11110.391   -11110.391   -11251.487   -11251.487    272.95889    272.95889    69784.728    69784.728   -422.27647   -422.27647 
Loop time of 33.1429 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.607 ns/day, 9.206 hours/ns, 30.172 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.496     | 32.496     | 32.496     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13231    | 0.13231    | 0.13231    |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4533     | 0.4533     | 0.4533     |   0.0 |  1.37
Other   |            | 0.0614     |            |       |  0.19

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:  561966 ave 561966 max 561966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561966
Ave neighs/atom = 140.492
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 = 273.41814830488, Press = -9.30926981936678
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   -11110.391   -11110.391   -11251.487   -11251.487    272.95889    272.95889    69784.728    69784.728   -422.27647   -422.27647 
   10000   -11114.625   -11114.625   -11254.999   -11254.999     271.5638     271.5638    69733.805    69733.805   -97.236226   -97.236226 
Loop time of 32.1984 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.683 ns/day, 8.944 hours/ns, 31.057 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.403     | 31.403     | 31.403     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21275    | 0.21275    | 0.21275    |   0.0 |  0.66
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.54092    | 0.54092    | 0.54092    |   0.0 |  1.68
Other   |            | 0.04179    |            |       |  0.13

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:  561772 ave 561772 max 561772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561772
Ave neighs/atom = 140.443
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 = 273.432082400186, Press = -1.55096680054328
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   -11114.625   -11114.625   -11254.999   -11254.999     271.5638     271.5638    69733.805    69733.805   -97.236226   -97.236226 
   11000   -11108.672   -11108.672   -11250.693   -11250.693    274.74891    274.74891    69794.154    69794.154   -440.17345   -440.17345 
Loop time of 33.0997 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.610 ns/day, 9.194 hours/ns, 30.212 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.333     | 32.333     | 32.333     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21239    | 0.21239    | 0.21239    |   0.0 |  0.64
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43283    | 0.43283    | 0.43283    |   0.0 |  1.31
Other   |            | 0.1216     |            |       |  0.37

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:  561748 ave 561748 max 561748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561748
Ave neighs/atom = 140.437
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 = 273.28173086649, Press = -1.79159208551654
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   -11108.672   -11108.672   -11250.693   -11250.693    274.74891    274.74891    69794.154    69794.154   -440.17345   -440.17345 
   12000   -11113.329   -11113.329   -11254.901   -11254.901    273.88095    273.88095    69722.648    69722.648     169.6292     169.6292 
Loop time of 32.4627 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.017 hours/ns, 30.805 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.937     | 31.937     | 31.937     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092005   | 0.092005   | 0.092005   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37267    | 0.37267    | 0.37267    |   0.0 |  1.15
Other   |            | 0.06132    |            |       |  0.19

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:  561622 ave 561622 max 561622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561622
Ave neighs/atom = 140.405
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 = 273.447611326728, Press = -0.82894042330457
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   -11113.329   -11113.329   -11254.901   -11254.901    273.88095    273.88095    69722.648    69722.648     169.6292     169.6292 
   13000   -11112.378   -11112.378   -11251.505   -11251.505    269.15164    269.15164    69765.432    69765.432   -143.21694   -143.21694 
Loop time of 32.8908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.627 ns/day, 9.136 hours/ns, 30.404 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.141     | 32.141     | 32.141     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15201    | 0.15201    | 0.15201    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51632    | 0.51632    | 0.51632    |   0.0 |  1.57
Other   |            | 0.08154    |            |       |  0.25

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:  561932 ave 561932 max 561932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561932
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 = 273.344829053811, Press = 1.78411702540199
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   -11112.378   -11112.378   -11251.505   -11251.505    269.15164    269.15164    69765.432    69765.432   -143.21694   -143.21694 
   14000   -11111.166   -11111.166   -11252.749   -11252.749    273.90175    273.90175    69766.495    69766.495   -295.66528   -295.66528 
Loop time of 33.5151 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.310 hours/ns, 29.837 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.816     | 32.816     | 32.816     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16266    | 0.16266    | 0.16266    |   0.0 |  0.49
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50446    | 0.50446    | 0.50446    |   0.0 |  1.51
Other   |            | 0.03164    |            |       |  0.09

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:  562088 ave 562088 max 562088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562088
Ave neighs/atom = 140.522
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 = 273.418843566097, Press = 1.8176502880049
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   -11111.166   -11111.166   -11252.749   -11252.749    273.90175    273.90175    69766.495    69766.495   -295.66528   -295.66528 
   15000   -11112.625   -11112.625   -11252.014   -11252.014    269.65841    269.65841    69785.108    69785.108   -489.88813   -489.88813 
Loop time of 32.6432 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.647 ns/day, 9.068 hours/ns, 30.634 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.937     | 31.937     | 31.937     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1518     | 0.1518     | 0.1518     |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49264    | 0.49264    | 0.49264    |   0.0 |  1.51
Other   |            | 0.06155    |            |       |  0.19

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 = 273.438408915996, Press = 2.10488166068827
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   -11112.625   -11112.625   -11252.014   -11252.014    269.65841    269.65841    69785.108    69785.108   -489.88813   -489.88813 
   16000   -11109.427   -11109.427   -11252.028   -11252.028     275.8703     275.8703    69745.946    69745.946    150.36503    150.36503 
Loop time of 31.0526 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.782 ns/day, 8.626 hours/ns, 32.203 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.386     | 30.386     | 30.386     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15227    | 0.15227    | 0.15227    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4423     | 0.4423     | 0.4423     |   0.0 |  1.42
Other   |            | 0.07157    |            |       |  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 = 273.516817957424, Press = 1.71263529490573
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   -11109.427   -11109.427   -11252.028   -11252.028     275.8703     275.8703    69745.946    69745.946    150.36503    150.36503 
   17000   -11115.237   -11115.237       -11256       -11256    272.31541    272.31541    69710.852    69710.852    113.67639    113.67639 
Loop time of 30.8998 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.583 hours/ns, 32.363 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    | 30.353     | 30.353     | 30.353     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071783   | 0.071783   | 0.071783   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3928     | 0.3928     | 0.3928     |   0.0 |  1.27
Other   |            | 0.08165    |            |       |  0.26

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:  561700 ave 561700 max 561700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561700
Ave neighs/atom = 140.425
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 = 273.380695807244, Press = -1.16448396432282
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   -11115.237   -11115.237       -11256       -11256    272.31541    272.31541    69710.852    69710.852    113.67639    113.67639 
   18000    -11110.04    -11110.04   -11254.019   -11254.019    278.53664    278.53664    69799.977    69799.977   -863.31684   -863.31684 
Loop time of 30.3141 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.850 ns/day, 8.421 hours/ns, 32.988 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.71      | 29.71      | 29.71      |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071733   | 0.071733   | 0.071733   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47072    | 0.47072    | 0.47072    |   0.0 |  1.55
Other   |            | 0.06121    |            |       |  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:  561676 ave 561676 max 561676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561676
Ave neighs/atom = 140.419
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 = 273.388076545113, Press = -1.35342455047751
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    -11110.04    -11110.04   -11254.019   -11254.019    278.53664    278.53664    69799.977    69799.977   -863.31684   -863.31684 
   19000   -11117.402   -11117.402     -11256.8     -11256.8     269.6734     269.6734    69787.606    69787.606   -1017.7092   -1017.7092 
Loop time of 31.4738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.745 ns/day, 8.743 hours/ns, 31.772 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.672     | 30.672     | 30.672     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19159    | 0.19159    | 0.19159    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56923    | 0.56923    | 0.56923    |   0.0 |  1.81
Other   |            | 0.04147    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561774 ave 561774 max 561774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561774
Ave neighs/atom = 140.444
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 = 273.320293969985, Press = -1.98129546902508
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   -11117.402   -11117.402     -11256.8     -11256.8     269.6734     269.6734    69787.606    69787.606   -1017.7092   -1017.7092 
   20000   -11109.267   -11109.267   -11250.165   -11250.165    272.57631    272.57631    69794.496    69794.496   -384.48538   -384.48538 
Loop time of 29.3213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.947 ns/day, 8.145 hours/ns, 34.105 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.745     | 28.745     | 28.745     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11198    | 0.11198    | 0.11198    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3631     | 0.3631     | 0.3631     |   0.0 |  1.24
Other   |            | 0.1016     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  561652 ave 561652 max 561652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561652
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 = 273.212316764476, Press = -1.03754136319327
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   -11109.267   -11109.267   -11250.165   -11250.165    272.57631    272.57631    69794.496    69794.496   -384.48538   -384.48538 
   21000   -11113.407   -11113.407   -11251.706   -11251.706    267.54906    267.54906    69889.708    69889.708   -1957.0813   -1957.0813 
Loop time of 29.5229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.927 ns/day, 8.201 hours/ns, 33.872 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    | 28.814     | 28.814     | 28.814     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071677   | 0.071677   | 0.071677   |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.53321    | 0.53321    | 0.53321    |   0.0 |  1.81
Other   |            | 0.1037     |            |       |  0.35

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:  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 = 273.264765772, Press = -1.41760526956809
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   -11113.407   -11113.407   -11251.706   -11251.706    267.54906    267.54906    69889.708    69889.708   -1957.0813   -1957.0813 
   22000   -11109.852   -11109.852   -11252.525   -11252.525    276.01152    276.01152    69784.527    69784.527   -502.45965   -502.45965 
Loop time of 30.4052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.842 ns/day, 8.446 hours/ns, 32.889 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.771     | 29.771     | 29.771     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18146    | 0.18146    | 0.18146    |   0.0 |  0.60
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.37195    | 0.37195    | 0.37195    |   0.0 |  1.22
Other   |            | 0.08109    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  561520 ave 561520 max 561520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561520
Ave neighs/atom = 140.38
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 = 273.223696022766, Press = 0.692507056197837
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   -11109.852   -11109.852   -11252.525   -11252.525    276.01152    276.01152    69784.527    69784.527   -502.45965   -502.45965 
   23000   -11114.725   -11114.725   -11254.008   -11254.008    269.45296    269.45296    69736.847    69736.847    62.753705    62.753705 
Loop time of 30.2092 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.391 hours/ns, 33.103 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    | 29.326     | 29.326     | 29.326     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11202    | 0.11202    | 0.11202    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.68994    | 0.68994    | 0.68994    |   0.0 |  2.28
Other   |            | 0.0815     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  561868 ave 561868 max 561868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561868
Ave neighs/atom = 140.467
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
69749.2677512612

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0