# 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 5.616867050528526*${_u_distance}
variable latticeconst_converted equal 5.616867050528526*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.61686705052853
Lattice spacing in x,y,z = 5.61687 5.61687 5.61687
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458956 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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_002
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 177207.636468567    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*1*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 177207.636468567*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 177207.636468567 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 13.1448
  ghost atom cutoff = 13.1448
  binsize = 6.5724, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 13.1448
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6697.2024   -6697.2024   -6838.3968   -6838.3968       273.15       273.15    177207.64    177207.64    851.04343    851.04343 
    1000   -6542.4958   -6542.4958   -6687.9885   -6687.9885     281.4656     281.4656    180537.49    180537.49   -24.970335   -24.970335 
Loop time of 41.8373 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.065 ns/day, 11.621 hours/ns, 23.902 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.008     | 41.008     | 41.008     |   0.0 | 98.02
Neigh   | 0.29885    | 0.29885    | 0.29885    |   0.0 |  0.71
Comm    | 0.053585   | 0.053585   | 0.053585   |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43637    | 0.43637    | 0.43637    |   0.0 |  1.04
Other   |            | 0.04053    |            |       |  0.10

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:  825648 ave 825648 max 825648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825648
Ave neighs/atom = 206.412
Neighbor list builds = 5
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6542.4958   -6542.4958   -6687.9885   -6687.9885     281.4656     281.4656    180537.49    180537.49   -24.970335   -24.970335 
    2000   -6561.4582   -6561.4582   -6696.6829   -6696.6829    261.60129    261.60129    180409.92    180409.92   -101.57052   -101.57052 
Loop time of 40.9699 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.109 ns/day, 11.381 hours/ns, 24.408 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.966     | 39.966     | 39.966     |   0.0 | 97.55
Neigh   | 0.38291    | 0.38291    | 0.38291    |   0.0 |  0.93
Comm    | 0.11485    | 0.11485    | 0.11485    |   0.0 |  0.28
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.41563    | 0.41563    | 0.41563    |   0.0 |  1.01
Other   |            | 0.09071    |            |       |  0.22

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:  827872 ave 827872 max 827872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827872
Ave neighs/atom = 206.968
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6561.4582   -6561.4582   -6696.6829   -6696.6829    261.60129    261.60129    180409.92    180409.92   -101.57052   -101.57052 
    3000   -6544.5198   -6544.5198   -6691.2541   -6691.2541     283.8674     283.8674     180538.5     180538.5   -61.246483   -61.246483 
Loop time of 40.1066 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.154 ns/day, 11.141 hours/ns, 24.934 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.333     | 39.333     | 39.333     |   0.0 | 98.07
Neigh   | 0.36467    | 0.36467    | 0.36467    |   0.0 |  0.91
Comm    | 0.054393   | 0.054393   | 0.054393   |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29416    | 0.29416    | 0.29416    |   0.0 |  0.73
Other   |            | 0.06026    |            |       |  0.15

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:  827726 ave 827726 max 827726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827726
Ave neighs/atom = 206.931
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6544.5198   -6544.5198   -6691.2541   -6691.2541     283.8674     283.8674     180538.5     180538.5   -61.246483   -61.246483 
    4000   -6554.9807   -6554.9807   -6694.7352   -6694.7352    270.36454    270.36454    180233.98    180233.98    100.95611    100.95611 
Loop time of 41.1861 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.441 hours/ns, 24.280 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    | 40.237     | 40.237     | 40.237     |   0.0 | 97.69
Neigh   | 0.43827    | 0.43827    | 0.43827    |   0.0 |  1.06
Comm    | 0.094379   | 0.094379   | 0.094379   |   0.0 |  0.23
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.33413    | 0.33413    | 0.33413    |   0.0 |  0.81
Other   |            | 0.08269    |            |       |  0.20

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:  827934 ave 827934 max 827934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827934
Ave neighs/atom = 206.983
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6554.9807   -6554.9807   -6694.7352   -6694.7352    270.36454    270.36454    180233.98    180233.98    100.95611    100.95611 
    5000    -6551.289    -6551.289   -6692.8783   -6692.8783    273.91411    273.91411    180400.78    180400.78   -2.7831493   -2.7831493 
Loop time of 40.4938 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.248 hours/ns, 24.695 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.629     | 39.629     | 39.629     |   0.0 | 97.86
Neigh   | 0.39168    | 0.39168    | 0.39168    |   0.0 |  0.97
Comm    | 0.096263   | 0.096263   | 0.096263   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33634    | 0.33634    | 0.33634    |   0.0 |  0.83
Other   |            | 0.04043    |            |       |  0.10

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:  827412 ave 827412 max 827412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827412
Ave neighs/atom = 206.853
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 = 269.691075433118, Press = -95.0531545683789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -6551.289    -6551.289   -6692.8783   -6692.8783    273.91411    273.91411    180400.78    180400.78   -2.7831493   -2.7831493 
    6000    -6552.645    -6552.645   -6693.2766   -6693.2766    272.06138    272.06138    180686.73    180686.73   -258.24616   -258.24616 
Loop time of 40.3754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.140 ns/day, 11.215 hours/ns, 24.768 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    | 39.427     | 39.427     | 39.427     |   0.0 | 97.65
Neigh   | 0.39091    | 0.39091    | 0.39091    |   0.0 |  0.97
Comm    | 0.17508    | 0.17508    | 0.17508    |   0.0 |  0.43
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.34211    | 0.34211    | 0.34211    |   0.0 |  0.85
Other   |            | 0.04021    |            |       |  0.10

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:  826142 ave 826142 max 826142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826142
Ave neighs/atom = 206.536
Neighbor list builds = 8
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 = 273.441119745605, Press = -6.13884855622946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -6552.645    -6552.645   -6693.2766   -6693.2766    272.06138    272.06138    180686.73    180686.73   -258.24616   -258.24616 
    7000   -6550.0617   -6550.0617   -6689.0674   -6689.0674    268.91594    268.91594     180557.4     180557.4   -94.831232   -94.831232 
Loop time of 41.2664 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.094 ns/day, 11.463 hours/ns, 24.233 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.402     | 40.402     | 40.402     |   0.0 | 97.91
Neigh   | 0.42033    | 0.42033    | 0.42033    |   0.0 |  1.02
Comm    | 0.11417    | 0.11417    | 0.11417    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30971    | 0.30971    | 0.30971    |   0.0 |  0.75
Other   |            | 0.02013    |            |       |  0.05

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:  828450 ave 828450 max 828450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828450
Ave neighs/atom = 207.113
Neighbor list builds = 8
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 = 272.994565943499, Press = 6.97171881163689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6550.0617   -6550.0617   -6689.0674   -6689.0674    268.91594    268.91594     180557.4     180557.4   -94.831232   -94.831232 
    8000    -6552.159    -6552.159   -6693.1388   -6693.1388      272.735      272.735    180093.26    180093.26    259.08648    259.08648 
Loop time of 39.6751 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.178 ns/day, 11.021 hours/ns, 25.205 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.688     | 38.688     | 38.688     |   0.0 | 97.51
Neigh   | 0.42551    | 0.42551    | 0.42551    |   0.0 |  1.07
Comm    | 0.095659   | 0.095659   | 0.095659   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44509    | 0.44509    | 0.44509    |   0.0 |  1.12
Other   |            | 0.02077    |            |       |  0.05

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:  826942 ave 826942 max 826942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826942
Ave neighs/atom = 206.736
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 = 273.209444737276, Press = 0.437869971719878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -6552.159    -6552.159   -6693.1388   -6693.1388      272.735      272.735    180093.26    180093.26    259.08648    259.08648 
    9000   -6550.4163   -6550.4163   -6691.5386   -6691.5386    273.01065    273.01065     180333.2     180333.2    76.092836    76.092836 
Loop time of 41.5045 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.082 ns/day, 11.529 hours/ns, 24.094 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.495     | 40.495     | 40.495     |   0.0 | 97.57
Neigh   | 0.30388    | 0.30388    | 0.30388    |   0.0 |  0.73
Comm    | 0.20491    | 0.20491    | 0.20491    |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44032    | 0.44032    | 0.44032    |   0.0 |  1.06
Other   |            | 0.06053    |            |       |  0.15

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:  826694 ave 826694 max 826694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826694
Ave neighs/atom = 206.673
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 = 273.117427207344, Press = -2.3254113210636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6550.4163   -6550.4163   -6691.5386   -6691.5386    273.01065    273.01065     180333.2     180333.2    76.092836    76.092836 
   10000   -6551.5705   -6551.5705   -6691.8513   -6691.8513    271.38282    271.38282    180566.38    180566.38   -136.51882   -136.51882 
Loop time of 40.2354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.147 ns/day, 11.177 hours/ns, 24.854 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.206     | 39.206     | 39.206     |   0.0 | 97.44
Neigh   | 0.40038    | 0.40038    | 0.40038    |   0.0 |  1.00
Comm    | 0.15906    | 0.15906    | 0.15906    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43014    | 0.43014    | 0.43014    |   0.0 |  1.07
Other   |            | 0.04019    |            |       |  0.10

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:  827562 ave 827562 max 827562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827562
Ave neighs/atom = 206.891
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 = 273.440712709793, Press = -1.30264719513784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6551.5705   -6551.5705   -6691.8513   -6691.8513    271.38282    271.38282    180566.38    180566.38   -136.51882   -136.51882 
   11000   -6556.5811   -6556.5811   -6695.0565   -6695.0565    267.89002    267.89002    180474.08    180474.08   -117.81166   -117.81166 
Loop time of 40.2567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.146 ns/day, 11.182 hours/ns, 24.841 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.269     | 39.269     | 39.269     |   0.0 | 97.55
Neigh   | 0.31298    | 0.31298    | 0.31298    |   0.0 |  0.78
Comm    | 0.17417    | 0.17417    | 0.17417    |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46074    | 0.46074    | 0.46074    |   0.0 |  1.14
Other   |            | 0.04024    |            |       |  0.10

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:  828018 ave 828018 max 828018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828018
Ave neighs/atom = 207.005
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 = 273.018610770897, Press = 0.817600458487407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6556.5811   -6556.5811   -6695.0565   -6695.0565    267.89002    267.89002    180474.08    180474.08   -117.81166   -117.81166 
   12000   -6551.3354   -6551.3354   -6691.4488   -6691.4488    271.05876    271.05876    179849.35    179849.35    493.41439    493.41439 
Loop time of 40.5376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.131 ns/day, 11.260 hours/ns, 24.668 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.539     | 39.539     | 39.539     |   0.0 | 97.54
Neigh   | 0.36886    | 0.36886    | 0.36886    |   0.0 |  0.91
Comm    | 0.095416   | 0.095416   | 0.095416   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49381    | 0.49381    | 0.49381    |   0.0 |  1.22
Other   |            | 0.0404     |            |       |  0.10

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:  827388 ave 827388 max 827388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827388
Ave neighs/atom = 206.847
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 = 272.961261729872, Press = 2.12883237121989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6551.3354   -6551.3354   -6691.4488   -6691.4488    271.05876    271.05876    179849.35    179849.35    493.41439    493.41439 
   13000   -6550.8431   -6550.8431    -6693.966    -6693.966    276.88105    276.88105    180124.11    180124.11    237.43666    237.43666 
Loop time of 42.8257 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.017 ns/day, 11.896 hours/ns, 23.350 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.846     | 41.846     | 41.846     |   0.0 | 97.71
Neigh   | 0.40946    | 0.40946    | 0.40946    |   0.0 |  0.96
Comm    | 0.11489    | 0.11489    | 0.11489    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37125    | 0.37125    | 0.37125    |   0.0 |  0.87
Other   |            | 0.08373    |            |       |  0.20

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:  827098 ave 827098 max 827098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827098
Ave neighs/atom = 206.774
Neighbor list builds = 8
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 = 272.934917183139, Press = -1.61093640301434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6550.8431   -6550.8431    -6693.966    -6693.966    276.88105    276.88105    180124.11    180124.11    237.43666    237.43666 
   14000   -6547.6169   -6547.6169   -6690.8365   -6690.8365    277.06794    277.06794    180626.98    180626.98   -155.45361   -155.45361 
Loop time of 36.7149 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.353 ns/day, 10.199 hours/ns, 27.237 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.714     | 35.714     | 35.714     |   0.0 | 97.27
Neigh   | 0.45707    | 0.45707    | 0.45707    |   0.0 |  1.24
Comm    | 0.094721   | 0.094721   | 0.094721   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35941    | 0.35941    | 0.35941    |   0.0 |  0.98
Other   |            | 0.09007    |            |       |  0.25

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:  825964 ave 825964 max 825964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825964
Ave neighs/atom = 206.491
Neighbor list builds = 8
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 = 272.92482847913, Press = -1.09535790943079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6547.6169   -6547.6169   -6690.8365   -6690.8365    277.06794    277.06794    180626.98    180626.98   -155.45361   -155.45361 
   15000    -6553.756    -6553.756   -6693.7777   -6693.7777    270.88152    270.88152    180559.32    180559.32   -156.09825   -156.09825 
Loop time of 36.9851 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.336 ns/day, 10.274 hours/ns, 27.038 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.182     | 36.182     | 36.182     |   0.0 | 97.83
Neigh   | 0.28164    | 0.28164    | 0.28164    |   0.0 |  0.76
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30658    | 0.30658    | 0.30658    |   0.0 |  0.83
Other   |            | 0.08037    |            |       |  0.22

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:  827134 ave 827134 max 827134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827134
Ave neighs/atom = 206.784
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
180394.973942682

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0