# 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 4.049994595348835*${_u_distance}
variable latticeconst_converted equal 4.049994595348835*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999459534883
Lattice spacing in x,y,z = 4.04999 4.04999 4.04999
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4999 40.4999 40.4999)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020503 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_667696763561_000-files/b'AlCu.adp' Al
Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66429.8590509824    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*1*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66429.8590509824*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66429.8590509824 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66429.859    66429.859    2602.6995    2602.6995 
    1000    -13108.13    -13108.13   -13281.728   -13281.728    335.83704    335.83704    67135.653    67135.653    1105.9829    1105.9829 
Loop time of 56.7309 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.759 hours/ns, 17.627 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    | 55.928     | 55.928     | 55.928     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14942    | 0.14942    | 0.14942    |   0.0 |  0.26
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.59309    | 0.59309    | 0.59309    |   0.0 |  1.05
Other   |            | 0.0603     |            |       |  0.11

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:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13108.13    -13108.13   -13281.728   -13281.728    335.83704    335.83704    67135.653    67135.653    1105.9829    1105.9829 
    2000    -13118.16    -13118.16   -13278.831   -13278.831    310.82762    310.82762    67200.279    67200.279   -31.307239   -31.307239 
Loop time of 58.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.480 ns/day, 16.222 hours/ns, 17.124 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    | 57.653     | 57.653     | 57.653     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.29
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.51452    | 0.51452    | 0.51452    |   0.0 |  0.88
Other   |            | 0.06076    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8057 ave 8057 max 8057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279013 ave 279013 max 279013 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279013
Ave neighs/atom = 69.7532
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13118.16    -13118.16   -13278.831   -13278.831    310.82762    310.82762    67200.279    67200.279   -31.307239   -31.307239 
    3000   -13117.489   -13117.489   -13277.609   -13277.609    309.76293    309.76293     67248.57     67248.57   -426.76258   -426.76258 
Loop time of 58.6249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.474 ns/day, 16.285 hours/ns, 17.058 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    | 57.86      | 57.86      | 57.86      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19012    | 0.19012    | 0.19012    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51375    | 0.51375    | 0.51375    |   0.0 |  0.88
Other   |            | 0.06065    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8067 ave 8067 max 8067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278900 ave 278900 max 278900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278900
Ave neighs/atom = 69.725
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13117.489   -13117.489   -13277.609   -13277.609    309.76293    309.76293     67248.57     67248.57   -426.76258   -426.76258 
    4000   -13113.311   -13113.311   -13278.171   -13278.171     318.9346     318.9346     67255.24     67255.24   -462.12292   -462.12292 
Loop time of 58.5175 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.476 ns/day, 16.255 hours/ns, 17.089 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    | 57.792     | 57.792     | 57.792     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20958    | 0.20958    | 0.20958    |   0.0 |  0.36
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.43542    | 0.43542    | 0.43542    |   0.0 |  0.74
Other   |            | 0.08055    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8038 ave 8038 max 8038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278877 ave 278877 max 278877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278877
Ave neighs/atom = 69.7193
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13113.311   -13113.311   -13278.171   -13278.171     318.9346     318.9346     67255.24     67255.24   -462.12292   -462.12292 
    5000    -13119.17    -13119.17   -13280.312   -13280.312    311.74031    311.74031     67240.64     67240.64   -493.22722   -493.22722 
Loop time of 58.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.467 ns/day, 16.358 hours/ns, 16.981 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.244     | 58.244     | 58.244     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20992    | 0.20992    | 0.20992    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39536    | 0.39536    | 0.39536    |   0.0 |  0.67
Other   |            | 0.04028    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8048 ave 8048 max 8048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278835 ave 278835 max 278835 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278835
Ave neighs/atom = 69.7087
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 = 310.525769776654, Press = -23.5870456423993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13119.17    -13119.17   -13280.312   -13280.312    311.74031    311.74031     67240.64     67240.64   -493.22722   -493.22722 
    6000   -13113.693   -13113.693   -13279.891   -13279.891    321.52036    321.52036    67284.477    67284.477   -871.26703   -871.26703 
Loop time of 57.2717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.909 hours/ns, 17.461 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.676     | 56.676     | 56.676     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18985    | 0.18985    | 0.18985    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36546    | 0.36546    | 0.36546    |   0.0 |  0.64
Other   |            | 0.04058    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8011 ave 8011 max 8011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278910 ave 278910 max 278910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278910
Ave neighs/atom = 69.7275
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 = 312.775497300929, Press = 12.4459240659427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13113.693   -13113.693   -13279.891   -13279.891    321.52036    321.52036    67284.477    67284.477   -871.26703   -871.26703 
    7000   -13119.884   -13119.884    -13281.67    -13281.67    312.98543    312.98543    67227.417    67227.417   -393.34864   -393.34864 
Loop time of 55.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.571 ns/day, 15.279 hours/ns, 18.181 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    | 54.351     | 54.351     | 54.351     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2095     | 0.2095     | 0.2095     |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42192    | 0.42192    | 0.42192    |   0.0 |  0.77
Other   |            | 0.02052    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8021 ave 8021 max 8021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278780 ave 278780 max 278780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278780
Ave neighs/atom = 69.695
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 = 313.13440378671, Press = 20.011869319455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13119.884   -13119.884    -13281.67    -13281.67    312.98543    312.98543    67227.417    67227.417   -393.34864   -393.34864 
    8000   -13109.952   -13109.952   -13274.846   -13274.846    318.99827    318.99827    67182.922    67182.922     545.9386     545.9386 
Loop time of 55.3269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.562 ns/day, 15.369 hours/ns, 18.074 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.632     | 54.632     | 54.632     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19029    | 0.19029    | 0.19029    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42411    | 0.42411    | 0.42411    |   0.0 |  0.77
Other   |            | 0.08084    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8073 ave 8073 max 8073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278838 ave 278838 max 278838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278838
Ave neighs/atom = 69.7095
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 = 313.447472856822, Press = 9.17697593107674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13109.952   -13109.952   -13274.846   -13274.846    318.99827    318.99827    67182.922    67182.922     545.9386     545.9386 
    9000   -13118.721   -13118.721    -13279.55    -13279.55    311.13566    311.13566    67163.841    67163.841    475.94336    475.94336 
Loop time of 54.5666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.583 ns/day, 15.157 hours/ns, 18.326 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    | 53.856     | 53.856     | 53.856     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08953    | 0.08953    | 0.08953    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54029    | 0.54029    | 0.54029    |   0.0 |  0.99
Other   |            | 0.08086    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8029 ave 8029 max 8029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278943 ave 278943 max 278943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278943
Ave neighs/atom = 69.7357
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 = 313.540335771503, Press = 0.84837726062388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13118.721   -13118.721    -13279.55    -13279.55    311.13566    311.13566    67163.841    67163.841    475.94336    475.94336 
   10000   -13113.861   -13113.861   -13277.083   -13277.083    315.76301    315.76301    67205.107    67205.107    232.33274    232.33274 
Loop time of 52.94 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.632 ns/day, 14.706 hours/ns, 18.889 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.323     | 52.323     | 52.323     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15589    | 0.15589    | 0.15589    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39       | 0.39       | 0.39       |   0.0 |  0.74
Other   |            | 0.07077    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8087 ave 8087 max 8087 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278994 ave 278994 max 278994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278994
Ave neighs/atom = 69.7485
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 = 313.61959411536, Press = -0.274396455818783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13113.861   -13113.861   -13277.083   -13277.083    315.76301    315.76301    67205.107    67205.107    232.33274    232.33274 
   11000   -13117.977   -13117.977   -13278.666   -13278.666    310.86446    310.86446    67208.922    67208.922   -27.505582   -27.505582 
Loop time of 53.9809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.601 ns/day, 14.995 hours/ns, 18.525 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.291     | 53.291     | 53.291     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10945    | 0.10945    | 0.10945    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54023    | 0.54023    | 0.54023    |   0.0 |  1.00
Other   |            | 0.04063    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8024 ave 8024 max 8024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278899 ave 278899 max 278899 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278899
Ave neighs/atom = 69.7248
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 = 313.587205579262, Press = 0.63167744733661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13117.977   -13117.977   -13278.666   -13278.666    310.86446    310.86446    67208.922    67208.922   -27.505582   -27.505582 
   12000   -13116.667   -13116.667    -13278.75    -13278.75    313.56181    313.56181    67199.192    67199.192       159.11       159.11 
Loop time of 53.4678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.616 ns/day, 14.852 hours/ns, 18.703 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.819     | 52.819     | 52.819     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45871    | 0.45871    | 0.45871    |   0.0 |  0.86
Other   |            | 0.08092    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8041 ave 8041 max 8041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278809 ave 278809 max 278809 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278809
Ave neighs/atom = 69.7023
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 = 313.635458956224, Press = 0.00925482958710108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13116.667   -13116.667    -13278.75    -13278.75    313.56181    313.56181    67199.192    67199.192       159.11       159.11 
   13000   -13114.314   -13114.314   -13278.773   -13278.773    318.15826    318.15826    67185.604    67185.604    311.03337    311.03337 
Loop time of 48.5786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.494 hours/ns, 20.585 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.879     | 47.879     | 47.879     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16937    | 0.16937    | 0.16937    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42963    | 0.42963    | 0.42963    |   0.0 |  0.88
Other   |            | 0.1006     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8023 ave 8023 max 8023 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278881 ave 278881 max 278881 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278881
Ave neighs/atom = 69.7202
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 = 313.403289959794, Press = -0.179928050381076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13114.314   -13114.314   -13278.773   -13278.773    318.15826    318.15826    67185.604    67185.604    311.03337    311.03337 
   14000   -13122.692   -13122.692   -13279.879   -13279.879    304.08832    304.08832    67108.606    67108.606    1077.9459    1077.9459 
Loop time of 45.3844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.607 hours/ns, 22.034 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.778     | 44.778     | 44.778     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099113   | 0.099113   | 0.099113   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48692    | 0.48692    | 0.48692    |   0.0 |  1.07
Other   |            | 0.02046    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7999 ave 7999 max 7999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278942 ave 278942 max 278942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278942
Ave neighs/atom = 69.7355
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 = 313.181929745166, Press = -1.48105282240239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13122.692   -13122.692   -13279.879   -13279.879    304.08832    304.08832    67108.606    67108.606    1077.9459    1077.9459 
   15000   -13116.241   -13116.241   -13280.345   -13280.345     317.4708     317.4708    67185.041    67185.041    244.96911    244.96911 
Loop time of 41.8835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.063 ns/day, 11.634 hours/ns, 23.876 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.399     | 41.399     | 41.399     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16913    | 0.16913    | 0.16913    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27476    | 0.27476    | 0.27476    |   0.0 |  0.66
Other   |            | 0.04076    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8049 ave 8049 max 8049 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279080 ave 279080 max 279080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279080
Ave neighs/atom = 69.77
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 = 313.166555084677, Press = -3.44069769149449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13116.241   -13116.241   -13280.345   -13280.345     317.4708     317.4708    67185.041    67185.041    244.96911    244.96911 
   16000   -13113.456   -13113.456   -13274.515   -13274.515    311.57929    311.57929    67249.159    67249.159   -297.02697   -297.02697 
Loop time of 38.9372 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.219 ns/day, 10.816 hours/ns, 25.682 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    | 38.569     | 38.569     | 38.569     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089198   | 0.089198   | 0.089198   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23856    | 0.23856    | 0.23856    |   0.0 |  0.61
Other   |            | 0.04056    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8022 ave 8022 max 8022 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278920 ave 278920 max 278920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278920
Ave neighs/atom = 69.73
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 = 313.128640950941, Press = -3.30534553653622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13113.456   -13113.456   -13274.515   -13274.515    311.57929    311.57929    67249.159    67249.159   -297.02697   -297.02697 
   17000   -13116.067   -13116.067   -13279.042   -13279.042    315.28741    315.28741    67305.251    67305.251   -1161.5457   -1161.5457 
Loop time of 37.9243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.278 ns/day, 10.535 hours/ns, 26.368 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.395     | 37.395     | 37.395     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17034    | 0.17034    | 0.17034    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31874    | 0.31874    | 0.31874    |   0.0 |  0.84
Other   |            | 0.04049    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8056 ave 8056 max 8056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278853 ave 278853 max 278853 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278853
Ave neighs/atom = 69.7133
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 = 313.039940004666, Press = -1.95476128567941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13116.067   -13116.067   -13279.042   -13279.042    315.28741    315.28741    67305.251    67305.251   -1161.5457   -1161.5457 
   18000   -13118.822   -13118.822   -13281.986   -13281.986    315.65288    315.65288    67348.107    67348.107   -1829.4609   -1829.4609 
Loop time of 37.6407 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.295 ns/day, 10.456 hours/ns, 26.567 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.14      | 37.14      | 37.14      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16938    | 0.16938    | 0.16938    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31038    | 0.31038    | 0.31038    |   0.0 |  0.82
Other   |            | 0.02083    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8007 ave 8007 max 8007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278782 ave 278782 max 278782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278782
Ave neighs/atom = 69.6955
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67210.7396713209

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0