# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.56622176617384*${_u_distance}
variable latticeconst_converted equal 3.56622176617384*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.56622176617384
Lattice spacing in x,y,z = 3.56622 3.56622 3.56622
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.6622 35.6622 35.6622)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000298977 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45354.986194987    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45354.986194987/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45354.986194987/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45354.986194987/(1*1*${_u_distance})
variable      V0_metal equal 45354.986194987/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45354.986194987*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45354.986194987 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 4 4 4
  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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -109191.3    -109191.3   -109272.21   -109272.21       313.15       313.15    45354.986    45354.986    1905.5915    1905.5915 
    1000   -111334.76   -111334.76   -111440.79   -111440.79     410.3763     410.3763    44972.783    44972.783   -8026.8909   -8026.8909 
Loop time of 35.4492 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.437 ns/day, 9.847 hours/ns, 28.209 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.113     | 34.113     | 34.113     |   0.0 | 96.23
Neigh   | 0.6414     | 0.6414     | 0.6414     |   0.0 |  1.81
Comm    | 0.3039     | 0.3039     | 0.3039     |   0.0 |  0.86
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31166    | 0.31166    | 0.31166    |   0.0 |  0.88
Other   |            | 0.07939    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17999 ave 17999 max 17999 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:  3.21259e+06 ave 3.21259e+06 max 3.21259e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3212588
Ave neighs/atom = 1606.29
Neighbor list builds = 4
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -111334.76   -111334.76   -111440.79   -111440.79     410.3763     410.3763    44972.783    44972.783   -8026.8909   -8026.8909 
    2000   -111478.04   -111478.04   -111560.23   -111560.23    318.08398    318.08398    44933.899    44933.899   -1191.2157   -1191.2157 
Loop time of 34.8075 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.482 ns/day, 9.669 hours/ns, 28.729 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.096     | 34.096     | 34.096     |   0.0 | 97.96
Neigh   | 0.21185    | 0.21185    | 0.21185    |   0.0 |  0.61
Comm    | 0.232      | 0.232      | 0.232      |   0.0 |  0.67
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22829    | 0.22829    | 0.22829    |   0.0 |  0.66
Other   |            | 0.03934    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17998 ave 17998 max 17998 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:  3.21759e+06 ave 3.21759e+06 max 3.21759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217590
Ave neighs/atom = 1608.8
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -111478.04   -111478.04   -111560.23   -111560.23    318.08398    318.08398    44933.899    44933.899   -1191.2157   -1191.2157 
    3000    -111503.6    -111503.6   -111581.93   -111581.93    303.12559    303.12559    44932.261    44932.261   -581.97161   -581.97161 
Loop time of 32.6163 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.660 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.196     | 32.196     | 32.196     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24235    | 0.24235    | 0.24235    |   0.0 |  0.74
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.15836    | 0.15836    | 0.15836    |   0.0 |  0.49
Other   |            | 0.01935    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17999 ave 17999 max 17999 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:  3.21645e+06 ave 3.21645e+06 max 3.21645e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216452
Ave neighs/atom = 1608.23
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -111503.6    -111503.6   -111581.93   -111581.93    303.12559    303.12559    44932.261    44932.261   -581.97161   -581.97161 
    4000   -111486.53   -111486.53   -111571.32   -111571.32    328.15713    328.15713    44926.637    44926.637    4037.4887    4037.4887 
Loop time of 42.4683 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.034 ns/day, 11.797 hours/ns, 23.547 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    | 41.921     | 41.921     | 41.921     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34172    | 0.34172    | 0.34172    |   0.0 |  0.80
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18643    | 0.18643    | 0.18643    |   0.0 |  0.44
Other   |            | 0.01912    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18012 ave 18012 max 18012 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:  3.21751e+06 ave 3.21751e+06 max 3.21751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217512
Ave neighs/atom = 1608.76
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) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -111486.53   -111486.53   -111571.32   -111571.32    328.15713    328.15713    44926.637    44926.637    4037.4887    4037.4887 
    5000    -111491.9    -111491.9   -111573.76   -111573.76    316.83463    316.83463    44941.661    44941.661   -6143.4427   -6143.4427 
Loop time of 39.2013 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.204 ns/day, 10.889 hours/ns, 25.509 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.757     | 38.757     | 38.757     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20145    | 0.20145    | 0.20145    |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18609    | 0.18609    | 0.18609    |   0.0 |  0.47
Other   |            | 0.05706    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18006 ave 18006 max 18006 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:  3.21909e+06 ave 3.21909e+06 max 3.21909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3219090
Ave neighs/atom = 1609.55
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 = 311.289949262291, Press = -89.5491069601469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -111491.9    -111491.9   -111573.76   -111573.76    316.83463    316.83463    44941.661    44941.661   -6143.4427   -6143.4427 
    6000    -111493.9    -111493.9   -111572.36   -111572.36    303.66519    303.66519    44939.312    44939.312   -4699.6299   -4699.6299 
Loop time of 37.4389 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.308 ns/day, 10.400 hours/ns, 26.710 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.001     | 37.001     | 37.001     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21895    | 0.21895    | 0.21895    |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19996    | 0.19996    | 0.19996    |   0.0 |  0.53
Other   |            | 0.01921    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17991 ave 17991 max 17991 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:  3.21697e+06 ave 3.21697e+06 max 3.21697e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216974
Ave neighs/atom = 1608.49
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 = 314.85028927181, Press = 21.3442274489762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -111493.9    -111493.9   -111572.36   -111572.36    303.66519    303.66519    44939.312    44939.312   -4699.6299   -4699.6299 
    7000   -111487.63   -111487.63   -111572.82   -111572.82    329.69281    329.69281    44924.398    44924.398    5810.0598    5810.0598 
Loop time of 38.2643 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.258 ns/day, 10.629 hours/ns, 26.134 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.67      | 37.67      | 37.67      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28196    | 0.28196    | 0.28196    |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2667     | 0.2667     | 0.2667     |   0.0 |  0.70
Other   |            | 0.04561    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17991 ave 17991 max 17991 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:  3.21676e+06 ave 3.21676e+06 max 3.21676e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216760
Ave neighs/atom = 1608.38
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 = 313.343775197074, Press = 18.4457415282069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -111487.63   -111487.63   -111572.82   -111572.82    329.69281    329.69281    44924.398    44924.398    5810.0598    5810.0598 
    8000   -111496.17   -111496.17   -111577.84   -111577.84    316.05877    316.05877    44929.114    44929.114    575.65495    575.65495 
Loop time of 38.3227 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.255 ns/day, 10.645 hours/ns, 26.094 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.911     | 37.911     | 37.911     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22131    | 0.22131    | 0.22131    |   0.0 |  0.58
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13137    | 0.13137    | 0.13137    |   0.0 |  0.34
Other   |            | 0.05944    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18005 ave 18005 max 18005 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:  3.2184e+06 ave 3.2184e+06 max 3.2184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218402
Ave neighs/atom = 1609.2
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 = 313.446056956989, Press = 0.731487594138674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -111496.17   -111496.17   -111577.84   -111577.84    316.05877    316.05877    44929.114    44929.114    575.65495    575.65495 
    9000   -111487.79   -111487.79   -111568.37   -111568.37    311.87539    311.87539    44928.368    44928.368    3445.0961    3445.0961 
Loop time of 39.1457 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.207 ns/day, 10.874 hours/ns, 25.546 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.626     | 38.626     | 38.626     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30091    | 0.30091    | 0.30091    |   0.0 |  0.77
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1598     | 0.1598     | 0.1598     |   0.0 |  0.41
Other   |            | 0.05921    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17999 ave 17999 max 17999 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:  3.21768e+06 ave 3.21768e+06 max 3.21768e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217684
Ave neighs/atom = 1608.84
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 = 313.433184984272, Press = 1.16133644148999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -111487.79   -111487.79   -111568.37   -111568.37    311.87539    311.87539    44928.368    44928.368    3445.0961    3445.0961 
   10000   -111494.99   -111494.99   -111574.73   -111574.73    308.61094    308.61094    44937.492    44937.492   -4789.8952   -4789.8952 
Loop time of 38.8227 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.226 ns/day, 10.784 hours/ns, 25.758 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.231     | 38.231     | 38.231     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24154    | 0.24154    | 0.24154    |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29074    | 0.29074    | 0.29074    |   0.0 |  0.75
Other   |            | 0.0593     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17990 ave 17990 max 17990 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:  3.21688e+06 ave 3.21688e+06 max 3.21688e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216876
Ave neighs/atom = 1608.44
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 = 313.22822358718, Press = -9.25296520241405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -111494.99   -111494.99   -111574.73   -111574.73    308.61094    308.61094    44937.492    44937.492   -4789.8952   -4789.8952 
   11000   -111490.45   -111490.45   -111571.15   -111571.15     312.2866     312.2866    44942.307    44942.307   -6812.5383   -6812.5383 
Loop time of 40.4907 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.134 ns/day, 11.247 hours/ns, 24.697 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.04      | 40.04      | 40.04      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24181    | 0.24181    | 0.24181    |   0.0 |  0.60
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17009    | 0.17009    | 0.17009    |   0.0 |  0.42
Other   |            | 0.03923    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17997 ave 17997 max 17997 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:  3.2163e+06 ave 3.2163e+06 max 3.2163e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216296
Ave neighs/atom = 1608.15
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 = 313.419972223198, Press = 0.019814725069346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -111490.45   -111490.45   -111571.15   -111571.15     312.2866     312.2866    44942.307    44942.307   -6812.5383   -6812.5383 
   12000    -111490.7    -111490.7   -111574.24   -111574.24    323.28395    323.28395     44928.85     44928.85    1878.6794    1878.6794 
Loop time of 44.2267 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.954 ns/day, 12.285 hours/ns, 22.611 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    | 43.484     | 43.484     | 43.484     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38508    | 0.38508    | 0.38508    |   0.0 |  0.87
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25791    | 0.25791    | 0.25791    |   0.0 |  0.58
Other   |            | 0.09928    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17989 ave 17989 max 17989 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:  3.21665e+06 ave 3.21665e+06 max 3.21665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216648
Ave neighs/atom = 1608.32
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 = 313.179165783407, Press = 5.20120880498891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -111490.7    -111490.7   -111574.24   -111574.24    323.28395    323.28395     44928.85     44928.85    1878.6794    1878.6794 
   13000   -111494.51   -111494.51   -111570.56   -111570.56     294.2975     294.2975     44920.86     44920.86    6932.0148    6932.0148 
Loop time of 42.2021 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.723 hours/ns, 23.695 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    | 41.695     | 41.695     | 41.695     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27983    | 0.27983    | 0.27983    |   0.0 |  0.66
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20794    | 0.20794    | 0.20794    |   0.0 |  0.49
Other   |            | 0.01909    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17985 ave 17985 max 17985 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:  3.21738e+06 ave 3.21738e+06 max 3.21738e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217384
Ave neighs/atom = 1608.69
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.293891351968, Press = 1.7427025481993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -111494.51   -111494.51   -111570.56   -111570.56     294.2975     294.2975     44920.86     44920.86    6932.0148    6932.0148 
   14000   -111487.87   -111487.87   -111568.13   -111568.13    310.62252    310.62252    44934.202    44934.202    174.23529    174.23529 
Loop time of 39.943 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.163 ns/day, 11.095 hours/ns, 25.036 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.442     | 39.442     | 39.442     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25691    | 0.25691    | 0.25691    |   0.0 |  0.64
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22531    | 0.22531    | 0.22531    |   0.0 |  0.56
Other   |            | 0.01909    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18013 ave 18013 max 18013 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:  3.21838e+06 ave 3.21838e+06 max 3.21838e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218384
Ave neighs/atom = 1609.19
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 = 313.222138995281, Press = 0.921668503871999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -111487.87   -111487.87   -111568.13   -111568.13    310.62252    310.62252    44934.202    44934.202    174.23529    174.23529 
   15000   -111495.35   -111495.35   -111577.97   -111577.97     319.7215     319.7215    44939.294    44939.294   -6897.5221   -6897.5221 
Loop time of 41.4856 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.083 ns/day, 11.524 hours/ns, 24.105 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.676     | 40.676     | 40.676     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40236    | 0.40236    | 0.40236    |   0.0 |  0.97
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.32785    | 0.32785    | 0.32785    |   0.0 |  0.79
Other   |            | 0.07907    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17979 ave 17979 max 17979 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:  3.21778e+06 ave 3.21778e+06 max 3.21778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217778
Ave neighs/atom = 1608.89
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 = 313.212631532454, Press = -1.07762272262412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -111495.35   -111495.35   -111577.97   -111577.97     319.7215     319.7215    44939.294    44939.294   -6897.5221   -6897.5221 
   16000   -111488.82   -111488.82   -111569.03   -111569.03    310.43162    310.43162    44934.621    44934.621   -1109.5014   -1109.5014 
Loop time of 39.8838 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.166 ns/day, 11.079 hours/ns, 25.073 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.277     | 39.277     | 39.277     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38062    | 0.38062    | 0.38062    |   0.0 |  0.95
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14721    | 0.14721    | 0.14721    |   0.0 |  0.37
Other   |            | 0.07912    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17997 ave 17997 max 17997 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:  3.21696e+06 ave 3.21696e+06 max 3.21696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216960
Ave neighs/atom = 1608.48
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 = 313.256783063511, Press = 0.841952939477017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -111488.82   -111488.82   -111569.03   -111569.03    310.43162    310.43162    44934.621    44934.621   -1109.5014   -1109.5014 
   17000   -111492.96   -111492.96   -111574.49   -111574.49    315.53269    315.53269    44932.931    44932.931    -40.64636    -40.64636 
Loop time of 39.2941 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.199 ns/day, 10.915 hours/ns, 25.449 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.826     | 38.826     | 38.826     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19093    | 0.19093    | 0.19093    |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23768    | 0.23768    | 0.23768    |   0.0 |  0.60
Other   |            | 0.03913    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18003 ave 18003 max 18003 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:  3.21774e+06 ave 3.21774e+06 max 3.21774e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217740
Ave neighs/atom = 1608.87
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
44932.4751805906

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0