# 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 = 0.000306845 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -109186.13   -109186.13   -109272.21   -109272.21       333.15       333.15    45354.986    45354.986    2027.2946    2027.2946 
    1000   -111322.67   -111322.67   -111431.45   -111431.45    421.01253    421.01253     44968.46     44968.46   -2766.3697   -2766.3697 
Loop time of 35.372 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.443 ns/day, 9.826 hours/ns, 28.271 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.305     | 34.305     | 34.305     |   0.0 | 96.98
Neigh   | 0.58607    | 0.58607    | 0.58607    |   0.0 |  1.66
Comm    | 0.26412    | 0.26412    | 0.26412    |   0.0 |  0.75
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.19834    | 0.19834    | 0.19834    |   0.0 |  0.56
Other   |            | 0.01877    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18001 ave 18001 max 18001 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:  3.212e+06 ave 3.212e+06 max 3.212e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3212002
Ave neighs/atom = 1606
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   -111322.67   -111322.67   -111431.45   -111431.45    421.01253    421.01253     44968.46     44968.46   -2766.3697   -2766.3697 
    2000   -111375.82   -111375.82   -111464.98   -111464.98     345.0434     345.0434    44945.831    44945.831    8676.5892    8676.5892 
Loop time of 34.1837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.528 ns/day, 9.495 hours/ns, 29.254 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.805     | 33.805     | 33.805     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1613     | 0.1613     | 0.1613     |   0.0 |  0.47
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17811    | 0.17811    | 0.17811    |   0.0 |  0.52
Other   |            | 0.03903    |            |       |  0.11

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:  3.21491e+06 ave 3.21491e+06 max 3.21491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3214914
Ave neighs/atom = 1607.46
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 
    2000   -111375.82   -111375.82   -111464.98   -111464.98     345.0434     345.0434    44945.831    44945.831    8676.5892    8676.5892 
    3000   -111382.49   -111382.49   -111467.66   -111467.66    329.61379    329.61379    44965.114    44965.114   -5533.6854   -5533.6854 
Loop time of 35.3345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.445 ns/day, 9.815 hours/ns, 28.301 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.835     | 34.835     | 34.835     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22228    | 0.22228    | 0.22228    |   0.0 |  0.63
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.25809    | 0.25809    | 0.25809    |   0.0 |  0.73
Other   |            | 0.01907    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18028 ave 18028 max 18028 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:  3.21782e+06 ave 3.21782e+06 max 3.21782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217818
Ave neighs/atom = 1608.91
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   -111382.49   -111382.49   -111467.66   -111467.66    329.61379    329.61379    44965.114    44965.114   -5533.6854   -5533.6854 
    4000   -111374.45   -111374.45   -111461.91   -111461.91    338.49088    338.49088    44963.875    44963.875   -2008.6009   -2008.6009 
Loop time of 38.4716 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.246 ns/day, 10.687 hours/ns, 25.993 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    | 37.873     | 37.873     | 37.873     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31179    | 0.31179    | 0.31179    |   0.0 |  0.81
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26731    | 0.26731    | 0.26731    |   0.0 |  0.69
Other   |            | 0.01925    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18009 ave 18009 max 18009 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 = 3216880
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 = 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   -111374.45   -111374.45   -111461.91   -111461.91    338.49088    338.49088    44963.875    44963.875   -2008.6009   -2008.6009 
    5000   -111386.35   -111386.35   -111464.61   -111464.61    302.87431    302.87431    44954.584    44954.584    1052.8898    1052.8898 
Loop time of 40.5874 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.129 ns/day, 11.274 hours/ns, 24.638 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.989     | 39.989     | 39.989     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40259    | 0.40259    | 0.40259    |   0.0 |  0.99
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13713    | 0.13713    | 0.13713    |   0.0 |  0.34
Other   |            | 0.05912    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18017 ave 18017 max 18017 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 = 3217776
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 = 320.41117503175, Press = 238.084512216479
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   -111386.35   -111386.35   -111464.61   -111464.61    302.87431    302.87431    44954.584    44954.584    1052.8898    1052.8898 
    6000   -111373.84   -111373.84   -111462.05   -111462.05    341.39844    341.39844    44966.008    44966.008   -5096.4159   -5096.4159 
Loop time of 39.4991 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.187 ns/day, 10.972 hours/ns, 25.317 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    | 39.007     | 39.007     | 39.007     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32223    | 0.32223    | 0.32223    |   0.0 |  0.82
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13018    | 0.13018    | 0.13018    |   0.0 |  0.33
Other   |            | 0.03918    |            |       |  0.10

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:  3.21712e+06 ave 3.21712e+06 max 3.21712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217124
Ave neighs/atom = 1608.56
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 = 332.326998644217, Press = -0.245119270238697
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   -111373.84   -111373.84   -111462.05   -111462.05    341.39844    341.39844    44966.008    44966.008   -5096.4159   -5096.4159 
    7000   -111382.87   -111382.87   -111466.41   -111466.41    323.33167    323.33167    44955.785    44955.785     1662.263     1662.263 
Loop time of 37.8851 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.281 ns/day, 10.524 hours/ns, 26.396 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    | 37.327     | 37.327     | 37.327     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20167    | 0.20167    | 0.20167    |   0.0 |  0.53
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29069    | 0.29069    | 0.29069    |   0.0 |  0.77
Other   |            | 0.06618    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18009 ave 18009 max 18009 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:  3.21571e+06 ave 3.21571e+06 max 3.21571e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3215712
Ave neighs/atom = 1607.86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.94374020564, Press = 29.5614961704163
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   -111382.87   -111382.87   -111466.41   -111466.41    323.33167    323.33167    44955.785    44955.785     1662.263     1662.263 
    8000   -111378.09   -111378.09   -111468.67   -111468.67    350.55771    350.55771    44935.797    44935.797    15792.936    15792.936 
Loop time of 38.3472 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 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    | 37.697     | 37.697     | 37.697     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39091    | 0.39091    | 0.39091    |   0.0 |  1.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22018    | 0.22018    | 0.22018    |   0.0 |  0.57
Other   |            | 0.03898    |            |       |  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:  3.21646e+06 ave 3.21646e+06 max 3.21646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216460
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 = 333.04099126952, Press = 16.6737797744262
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   -111378.09   -111378.09   -111468.67   -111468.67    350.55771    350.55771    44935.797    44935.797    15792.936    15792.936 
    9000    -111378.1    -111378.1   -111469.05   -111469.05    351.99157    351.99157    44961.451    44961.451   -3425.1521   -3425.1521 
Loop time of 38.3216 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.255 ns/day, 10.645 hours/ns, 26.095 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    | 37.669     | 37.669     | 37.669     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38384    | 0.38384    | 0.38384    |   0.0 |  1.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17035    | 0.17035    | 0.17035    |   0.0 |  0.44
Other   |            | 0.09883    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18008 ave 18008 max 18008 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:  3.21866e+06 ave 3.21866e+06 max 3.21866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218662
Ave neighs/atom = 1609.33
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 = 332.674180539908, Press = -4.85360611101458
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    -111378.1    -111378.1   -111469.05   -111469.05    351.99157    351.99157    44961.451    44961.451   -3425.1521   -3425.1521 
   10000   -111382.91   -111382.91   -111465.56   -111465.56    319.84909    319.84909    44960.646    44960.646   -1713.4933   -1713.4933 
Loop time of 38.9154 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.220 ns/day, 10.810 hours/ns, 25.697 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.357     | 38.357     | 38.357     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3101     | 0.3101     | 0.3101     |   0.0 |  0.80
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16943    | 0.16943    | 0.16943    |   0.0 |  0.44
Other   |            | 0.07908    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18010 ave 18010 max 18010 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:  3.21707e+06 ave 3.21707e+06 max 3.21707e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217066
Ave neighs/atom = 1608.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.997166803723, Press = 9.48059565124416
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   -111382.91   -111382.91   -111465.56   -111465.56    319.84909    319.84909    44960.646    44960.646   -1713.4933   -1713.4933 
   11000   -111375.41   -111375.41   -111465.08   -111465.08     347.0129     347.0129    44944.237    44944.237    10233.655    10233.655 
Loop time of 41.2358 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.095 ns/day, 11.454 hours/ns, 24.251 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.716     | 40.716     | 40.716     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25105    | 0.25105    | 0.25105    |   0.0 |  0.61
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24962    | 0.24962    | 0.24962    |   0.0 |  0.61
Other   |            | 0.01895    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17993 ave 17993 max 17993 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:  3.21632e+06 ave 3.21632e+06 max 3.21632e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3216318
Ave neighs/atom = 1608.16
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 = 332.930259261577, Press = 9.1812020212138
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   -111375.41   -111375.41   -111465.08   -111465.08     347.0129     347.0129    44944.237    44944.237    10233.655    10233.655 
   12000    -111383.9    -111383.9   -111470.28   -111470.28    334.30847    334.30847    44958.983    44958.983   -1667.9243   -1667.9243 
Loop time of 44.5917 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.938 ns/day, 12.387 hours/ns, 22.426 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    | 43.812     | 43.812     | 43.812     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45126    | 0.45126    | 0.45126    |   0.0 |  1.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.26965    | 0.26965    | 0.26965    |   0.0 |  0.60
Other   |            | 0.05892    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18014 ave 18014 max 18014 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:  3.21831e+06 ave 3.21831e+06 max 3.21831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218310
Ave neighs/atom = 1609.15
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 = 332.922186626522, Press = -2.57426370211334
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    -111383.9    -111383.9   -111470.28   -111470.28    334.30847    334.30847    44958.983    44958.983   -1667.9243   -1667.9243 
   13000   -111376.67   -111376.67   -111461.71   -111461.71    329.11779    329.11779    44952.796    44952.796    4204.2872    4204.2872 
Loop time of 41.352 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.089 ns/day, 11.487 hours/ns, 24.183 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    | 40.773     | 40.773     | 40.773     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25149    | 0.25149    | 0.25149    |   0.0 |  0.61
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28883    | 0.28883    | 0.28883    |   0.0 |  0.70
Other   |            | 0.0389     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18007 ave 18007 max 18007 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:  3.217e+06 ave 3.217e+06 max 3.217e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217002
Ave neighs/atom = 1608.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.026312616542, Press = 7.85108693681143
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   -111376.67   -111376.67   -111461.71   -111461.71    329.11779    329.11779    44952.796    44952.796    4204.2872    4204.2872 
   14000   -111380.35   -111380.35   -111469.64   -111469.64     345.5456     345.5456    44951.385    44951.385    3788.3482    3788.3482 
Loop time of 41.6281 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.563 hours/ns, 24.022 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41         | 41         | 41         |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20107    | 0.20107    | 0.20107    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33827    | 0.33827    | 0.33827    |   0.0 |  0.81
Other   |            | 0.08898    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17984 ave 17984 max 17984 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:  3.21844e+06 ave 3.21844e+06 max 3.21844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3218438
Ave neighs/atom = 1609.22
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 = 332.941431118433, Press = -1.15625927713669
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   -111380.35   -111380.35   -111469.64   -111469.64     345.5456     345.5456    44951.385    44951.385    3788.3482    3788.3482 
   15000   -111379.63   -111379.63   -111467.11   -111467.11    338.53864    338.53864    44965.268    44965.268   -5236.5564   -5236.5564 
Loop time of 39.1388 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.208 ns/day, 10.872 hours/ns, 25.550 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.568     | 38.568     | 38.568     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26601    | 0.26601    | 0.26601    |   0.0 |  0.68
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24601    | 0.24601    | 0.24601    |   0.0 |  0.63
Other   |            | 0.05878    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    18011 ave 18011 max 18011 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:  3.21777e+06 ave 3.21777e+06 max 3.21777e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3217768
Ave neighs/atom = 1608.88
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44957.9922825083

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0