# 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 5.6709064245224*${_u_distance}
variable latticeconst_converted equal 5.6709064245224*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.6709064245224
Lattice spacing in x,y,z = 5.67091 5.67091 5.67091
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.7091 56.7091 56.7091)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000335932 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 182371.698630237    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 182371.698630237/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 182371.698630237/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 182371.698630237/(1*1*${_u_distance})
variable      V0_metal equal 182371.698630237/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 182371.698630237*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 182371.698630237 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -5631.7997   -5631.7997   -5762.6558   -5762.6558       253.15       253.15     182371.7     182371.7    766.39696    766.39696 
    1000   -5463.4034   -5463.4034   -5597.4078   -5597.4078    259.24075    259.24075    186444.75    186444.75    329.38627    329.38627 
Loop time of 29.2101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.958 ns/day, 8.114 hours/ns, 34.235 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.792     | 28.792     | 28.792     |   0.0 | 98.57
Neigh   | 0.060817   | 0.060817   | 0.060817   |   0.0 |  0.21
Comm    | 0.040387   | 0.040387   | 0.040387   |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27791    | 0.27791    | 0.27791    |   0.0 |  0.95
Other   |            | 0.03942    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  534930 ave 534930 max 534930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534930
Ave neighs/atom = 133.732
Neighbor list builds = 3
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -5463.4034   -5463.4034   -5597.4078   -5597.4078    259.24075    259.24075    186444.75    186444.75    329.38627    329.38627 
    2000   -5474.6186   -5474.6186   -5606.7527   -5606.7527    255.62242    255.62242    186386.98    186386.98     259.6655     259.6655 
Loop time of 28.7542 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.005 ns/day, 7.987 hours/ns, 34.778 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.24      | 28.24      | 28.24      |   0.0 | 98.21
Neigh   | 0.1412     | 0.1412     | 0.1412     |   0.0 |  0.49
Comm    | 0.075931   | 0.075931   | 0.075931   |   0.0 |  0.26
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27699    | 0.27699    | 0.27699    |   0.0 |  0.96
Other   |            | 0.01973    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  526764 ave 526764 max 526764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526764
Ave neighs/atom = 131.691
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -5474.6186   -5474.6186   -5606.7527   -5606.7527    255.62242    255.62242    186386.98    186386.98     259.6655     259.6655 
    3000   -5478.5265   -5478.5265   -5606.7005   -5606.7005    247.96118    247.96118    186756.27    186756.27   -258.15455   -258.15455 
Loop time of 28.9334 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.986 ns/day, 8.037 hours/ns, 34.562 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.552     | 28.552     | 28.552     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079694   | 0.079694   | 0.079694   |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28194    | 0.28194    | 0.28194    |   0.0 |  0.97
Other   |            | 0.01995    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  529692 ave 529692 max 529692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529692
Ave neighs/atom = 132.423
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -5478.5265   -5478.5265   -5606.7005   -5606.7005    247.96118    247.96118    186756.27    186756.27   -258.15455   -258.15455 
    4000   -5469.6132   -5469.6132   -5600.5205   -5600.5205    253.24911    253.24911    186969.27    186969.27   -310.65652   -310.65652 
Loop time of 28.6571 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.015 ns/day, 7.960 hours/ns, 34.895 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.128     | 28.128     | 28.128     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099315   | 0.099315   | 0.099315   |   0.0 |  0.35
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.37406    | 0.37406    | 0.37406    |   0.0 |  1.31
Other   |            | 0.05607    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  528464 ave 528464 max 528464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528464
Ave neighs/atom = 132.116
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -5469.6132   -5469.6132   -5600.5205   -5600.5205    253.24911    253.24911    186969.27    186969.27   -310.65652   -310.65652 
    5000   -5474.7863   -5474.7863   -5605.9699   -5605.9699    253.78362    253.78362    186629.75    186629.75    52.712008    52.712008 
Loop time of 29.9041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.307 hours/ns, 33.440 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.14      | 29.14      | 29.14      |   0.0 | 97.44
Neigh   | 0.21056    | 0.21056    | 0.21056    |   0.0 |  0.70
Comm    | 0.080916   | 0.080916   | 0.080916   |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41367    | 0.41367    | 0.41367    |   0.0 |  1.38
Other   |            | 0.05924    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  527794 ave 527794 max 527794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527794
Ave neighs/atom = 131.948
Neighbor list builds = 7
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 = 251.158790181354, Press = 8.83080378309761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -5474.7863   -5474.7863   -5605.9699   -5605.9699    253.78362    253.78362    186629.75    186629.75    52.712008    52.712008 
    6000   -5473.4333   -5473.4333   -5603.8785   -5603.8785    252.35518    252.35518     186399.2     186399.2     439.2503     439.2503 
Loop time of 26.6377 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.244 ns/day, 7.399 hours/ns, 37.541 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.174     | 26.174     | 26.174     |   0.0 | 98.26
Neigh   | 0.084264   | 0.084264   | 0.084264   |   0.0 |  0.32
Comm    | 0.06131    | 0.06131    | 0.06131    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28277    | 0.28277    | 0.28277    |   0.0 |  1.06
Other   |            | 0.03554    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  528986 ave 528986 max 528986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528986
Ave neighs/atom = 132.246
Neighbor list builds = 3
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 = 252.816067533286, Press = 0.86142891019859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -5473.4333   -5473.4333   -5603.8785   -5603.8785    252.35518    252.35518     186399.2     186399.2     439.2503     439.2503 
    7000   -5470.8144   -5470.8144   -5603.8366   -5603.8366    257.34036    257.34036    186691.31    186691.31   -84.860148   -84.860148 
Loop time of 25.0698 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.889 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.731     | 24.731     | 24.731     |   0.0 | 98.65
Neigh   | 0.01648    | 0.01648    | 0.01648    |   0.0 |  0.07
Comm    | 0.060699   | 0.060699   | 0.060699   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24179    | 0.24179    | 0.24179    |   0.0 |  0.96
Other   |            | 0.01981    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  528400 ave 528400 max 528400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528400
Ave neighs/atom = 132.1
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 = 253.110181538185, Press = 2.7404218107785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -5470.8144   -5470.8144   -5603.8366   -5603.8366    257.34036    257.34036    186691.31    186691.31   -84.860148   -84.860148 
    8000   -5473.1357   -5473.1357   -5603.3176   -5603.3176    251.84574    251.84574    186535.49    186535.49    271.84187    271.84187 
Loop time of 24.5132 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.525 ns/day, 6.809 hours/ns, 40.794 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.112     | 24.112     | 24.112     |   0.0 | 98.36
Neigh   | 0.036827   | 0.036827   | 0.036827   |   0.0 |  0.15
Comm    | 0.040741   | 0.040741   | 0.040741   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30434    | 0.30434    | 0.30434    |   0.0 |  1.24
Other   |            | 0.01954    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  528302 ave 528302 max 528302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528302
Ave neighs/atom = 132.076
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 = 253.174734947583, Press = 3.39266440643348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -5473.1357   -5473.1357   -5603.3176   -5603.3176    251.84574    251.84574    186535.49    186535.49    271.84187    271.84187 
    9000   -5472.7462   -5472.7462   -5604.1139   -5604.1139    254.13976    254.13976    186698.61    186698.61    28.395368    28.395368 
Loop time of 24.9257 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.924 hours/ns, 40.119 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.487     | 24.487     | 24.487     |   0.0 | 98.24
Neigh   | 0.19639    | 0.19639    | 0.19639    |   0.0 |  0.79
Comm    | 0.041083   | 0.041083   | 0.041083   |   0.0 |  0.16
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18163    | 0.18163    | 0.18163    |   0.0 |  0.73
Other   |            | 0.01948    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  527986 ave 527986 max 527986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527986
Ave neighs/atom = 131.996
Neighbor list builds = 6
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 = 253.046005831453, Press = 0.681369329584888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -5472.7462   -5472.7462   -5604.1139   -5604.1139    254.13976    254.13976    186698.61    186698.61    28.395368    28.395368 
   10000   -5471.2937   -5471.2937   -5602.3162   -5602.3162    253.47189    253.47189    186834.57    186834.57    72.458507    72.458507 
Loop time of 32.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.698 ns/day, 8.895 hours/ns, 31.229 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.351     | 31.351     | 31.351     |   0.0 | 97.90
Neigh   | 0.057342   | 0.057342   | 0.057342   |   0.0 |  0.18
Comm    | 0.080007   | 0.080007   | 0.080007   |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.4938     | 0.4938     | 0.4938     |   0.0 |  1.54
Other   |            | 0.03979    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  528152 ave 528152 max 528152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528152
Ave neighs/atom = 132.038
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 = 253.211966000627, Press = -0.777453356770511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -5471.2937   -5471.2937   -5602.3162   -5602.3162    253.47189    253.47189    186834.57    186834.57    72.458507    72.458507 
   11000   -5471.5569   -5471.5569   -5601.7396   -5601.7396    251.84739    251.84739    187026.01    187026.01   -343.68651   -343.68651 
Loop time of 34.7874 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.484 ns/day, 9.663 hours/ns, 28.746 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    | 33.936     | 33.936     | 33.936     |   0.0 | 97.55
Neigh   | 0.28827    | 0.28827    | 0.28827    |   0.0 |  0.83
Comm    | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42275    | 0.42275    | 0.42275    |   0.0 |  1.22
Other   |            | 0.01905    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  528176 ave 528176 max 528176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528176
Ave neighs/atom = 132.044
Neighbor list builds = 7
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
186737.136604065

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0