# 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 3.884859305620196*${_u_distance}
variable latticeconst_converted equal 3.884859305620196*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8848593056202
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00041008 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.8087599152    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.8087599152*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.8087599152 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15469.489   -15469.489   -15641.698   -15641.698       333.15       333.15    58630.809    58630.809    3137.2123    3137.2123 
    1000   -15274.217   -15274.217   -15452.621   -15452.621    345.13476    345.13476    59336.382    59336.382    2184.1624    2184.1624 
Loop time of 22.3527 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.976     | 21.976     | 21.976     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11537    | 0.11537    | 0.11537    |   0.0 |  0.52
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.2206     | 0.2206     | 0.2206     |   0.0 |  0.99
Other   |            | 0.04118    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15274.217   -15274.217   -15452.621   -15452.621    345.13476    345.13476    59336.382    59336.382    2184.1624    2184.1624 
    2000   -15295.282   -15295.282   -15461.817   -15461.817    322.17195    322.17195    59364.723    59364.723   -32.937213   -32.937213 
Loop time of 25.6897 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.363 ns/day, 7.136 hours/ns, 38.926 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.174     | 25.174     | 25.174     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11285    | 0.11285    | 0.11285    |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36182    | 0.36182    | 0.36182    |   0.0 |  1.41
Other   |            | 0.04126    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  561638 ave 561638 max 561638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561638
Ave neighs/atom = 140.41
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15295.282   -15295.282   -15461.817   -15461.817    322.17195    322.17195    59364.723    59364.723   -32.937213   -32.937213 
    3000   -15289.722   -15289.722   -15460.505   -15460.505    330.39283    330.39283    59428.824    59428.824   -1973.1474   -1973.1474 
Loop time of 28.1991 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.064 ns/day, 7.833 hours/ns, 35.462 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.61      | 27.61      | 27.61      |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11645    | 0.11645    | 0.11645    |   0.0 |  0.41
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43026    | 0.43026    | 0.43026    |   0.0 |  1.53
Other   |            | 0.04225    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  561046 ave 561046 max 561046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561046
Ave neighs/atom = 140.262
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15289.722   -15289.722   -15460.505   -15460.505    330.39283    330.39283    59428.824    59428.824   -1973.1474   -1973.1474 
    4000   -15287.886   -15287.886   -15461.648   -15461.648    336.15437    336.15437    59391.085    59391.085   -765.05566   -765.05566 
Loop time of 26.0889 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.312 ns/day, 7.247 hours/ns, 38.330 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    | 25.539     | 25.539     | 25.539     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084163   | 0.084163   | 0.084163   |   0.0 |  0.32
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.404      | 0.404      | 0.404      |   0.0 |  1.55
Other   |            | 0.06201    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8137 ave 8137 max 8137 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:  561010 ave 561010 max 561010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561010
Ave neighs/atom = 140.252
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15287.886   -15287.886   -15461.648   -15461.648    336.15437    336.15437    59391.085    59391.085   -765.05566   -765.05566 
    5000   -15290.072   -15290.072   -15462.269   -15462.269    333.12745    333.12745    59365.556    59365.556   -25.289679   -25.289679 
Loop time of 24.8046 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.483 ns/day, 6.890 hours/ns, 40.315 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.268     | 24.268     | 24.268     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11253    | 0.11253    | 0.11253    |   0.0 |  0.45
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36251    | 0.36251    | 0.36251    |   0.0 |  1.46
Other   |            | 0.06154    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8116 ave 8116 max 8116 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:  560984 ave 560984 max 560984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560984
Ave neighs/atom = 140.246
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 = 334.501578919807, Press = -7.61657107548329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15290.072   -15290.072   -15462.269   -15462.269    333.12745    333.12745    59365.556    59365.556   -25.289679   -25.289679 
    6000    -15289.72    -15289.72   -15462.966   -15462.966    335.15605    335.15605    59364.211    59364.211   -7.2248117   -7.2248117 
Loop time of 25.0923 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.443 ns/day, 6.970 hours/ns, 39.853 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.523     | 24.523     | 24.523     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053278   | 0.053278   | 0.053278   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48829    | 0.48829    | 0.48829    |   0.0 |  1.95
Other   |            | 0.028      |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  561344 ave 561344 max 561344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561344
Ave neighs/atom = 140.336
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 = 332.904608610353, Press = 5.1814436496424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15289.72    -15289.72   -15462.966   -15462.966    335.15605    335.15605    59364.211    59364.211   -7.2248117   -7.2248117 
    7000   -15293.386   -15293.386   -15464.432   -15464.432    330.89911    330.89911    59406.883    59406.883    -1720.893    -1720.893 
Loop time of 26.1062 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.310 ns/day, 7.252 hours/ns, 38.305 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.567     | 25.567     | 25.567     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13275    | 0.13275    | 0.13275    |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36514    | 0.36514    | 0.36514    |   0.0 |  1.40
Other   |            | 0.04136    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  561176 ave 561176 max 561176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561176
Ave neighs/atom = 140.294
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 = 333.368454638442, Press = -9.16842475974548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15293.386   -15293.386   -15464.432   -15464.432    330.89911    330.89911    59406.883    59406.883    -1720.893    -1720.893 
    8000   -15284.775   -15284.775   -15461.036   -15461.036    340.98904    340.98904    59404.762    59404.762   -1146.2595   -1146.2595 
Loop time of 24.9392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.464 ns/day, 6.928 hours/ns, 40.097 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.46      | 24.46      | 24.46      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092678   | 0.092678   | 0.092678   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30499    | 0.30499    | 0.30499    |   0.0 |  1.22
Other   |            | 0.08166    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  561000 ave 561000 max 561000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561000
Ave neighs/atom = 140.25
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 = 333.256078096526, Press = -14.9460756445592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15284.775   -15284.775   -15461.036   -15461.036    340.98904    340.98904    59404.762    59404.762   -1146.2595   -1146.2595 
    9000   -15292.599   -15292.599   -15463.355   -15463.355     330.3395     330.3395    59378.189    59378.189   -630.73565   -630.73565 
Loop time of 24.7404 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.492 ns/day, 6.872 hours/ns, 40.420 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.242     | 24.242     | 24.242     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14272    | 0.14272    | 0.14272    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25476    | 0.25476    | 0.25476    |   0.0 |  1.03
Other   |            | 0.1013     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  560884 ave 560884 max 560884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560884
Ave neighs/atom = 140.221
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 = 333.318929585433, Press = -9.57541476433305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15292.599   -15292.599   -15463.355   -15463.355     330.3395     330.3395    59378.189    59378.189   -630.73565   -630.73565 
   10000   -15288.041   -15288.041    -15462.28    -15462.28    337.07605    337.07605    59297.519    59297.519    2441.1145    2441.1145 
Loop time of 24.4708 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.531 ns/day, 6.797 hours/ns, 40.865 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    | 23.925     | 23.925     | 23.925     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15306    | 0.15306    | 0.15306    |   0.0 |  0.63
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.35168    | 0.35168    | 0.35168    |   0.0 |  1.44
Other   |            | 0.04122    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  561008 ave 561008 max 561008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561008
Ave neighs/atom = 140.252
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 = 333.304583152842, Press = -1.64188592719711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15288.041   -15288.041    -15462.28    -15462.28    337.07605    337.07605    59297.519    59297.519    2441.1145    2441.1145 
   11000   -15297.041   -15297.041   -15465.214   -15465.214    325.34187    325.34187    59296.798    59296.798    2069.3632    2069.3632 
Loop time of 23.1522 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.732 ns/day, 6.431 hours/ns, 43.192 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.652     | 22.652     | 22.652     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10286    | 0.10286    | 0.10286    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33639    | 0.33639    | 0.33639    |   0.0 |  1.45
Other   |            | 0.0614     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  561422 ave 561422 max 561422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561422
Ave neighs/atom = 140.356
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 = 333.446767854055, Press = 1.03038654205104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15297.041   -15297.041   -15465.214   -15465.214    325.34187    325.34187    59296.798    59296.798    2069.3632    2069.3632 
   12000   -15289.105   -15289.105   -15462.074   -15462.074    334.61998    334.61998     59366.53     59366.53    65.922678    65.922678 
Loop time of 22.2933 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.876 ns/day, 6.193 hours/ns, 44.857 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.802     | 21.802     | 21.802     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19335    | 0.19335    | 0.19335    |   0.0 |  0.87
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27653    | 0.27653    | 0.27653    |   0.0 |  1.24
Other   |            | 0.02135    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  561356 ave 561356 max 561356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561356
Ave neighs/atom = 140.339
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 = 333.07142833272, Press = -2.44634091949914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15289.105   -15289.105   -15462.074   -15462.074    334.61998    334.61998     59366.53     59366.53    65.922678    65.922678 
   13000   -15293.249   -15293.249   -15463.353   -15463.353    329.07694    329.07694    59357.389    59357.389    213.62084    213.62084 
Loop time of 22.8469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.782 ns/day, 6.346 hours/ns, 43.770 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.225     | 22.225     | 22.225     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093292   | 0.093292   | 0.093292   |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48732    | 0.48732    | 0.48732    |   0.0 |  2.13
Other   |            | 0.04115    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8146 ave 8146 max 8146 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:  561264 ave 561264 max 561264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561264
Ave neighs/atom = 140.316
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
59366.1857461526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0