# 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 = 0.000473976 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -6686.8642   -6686.8642   -6838.3968   -6838.3968       293.15       293.15    177207.64    177207.64    913.35701    913.35701 
    1000    -6520.466    -6520.466   -6676.2731   -6676.2731    301.41952    301.41952    181134.46    181134.46   -303.90124   -303.90124 
Loop time of 40.5054 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.133 ns/day, 11.252 hours/ns, 24.688 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    | 39.748     | 39.748     | 39.748     |   0.0 | 98.13
Neigh   | 0.2661     | 0.2661     | 0.2661     |   0.0 |  0.66
Comm    | 0.11553    | 0.11553    | 0.11553    |   0.0 |  0.29
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29556    | 0.29556    | 0.29556    |   0.0 |  0.73
Other   |            | 0.0805     |            |       |  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:  826038 ave 826038 max 826038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826038
Ave neighs/atom = 206.51
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    -6520.466    -6520.466   -6676.2731   -6676.2731    301.41952    301.41952    181134.46    181134.46   -303.90124   -303.90124 
    2000   -6540.7519   -6540.7519    -6686.613    -6686.613    282.17804    282.17804     180509.2     180509.2    25.222557    25.222557 
Loop time of 38.5538 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.709 hours/ns, 25.938 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.784     | 37.784     | 37.784     |   0.0 | 98.00
Neigh   | 0.33851    | 0.33851    | 0.33851    |   0.0 |  0.88
Comm    | 0.093981   | 0.093981   | 0.093981   |   0.0 |  0.24
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3053     | 0.3053     | 0.3053     |   0.0 |  0.79
Other   |            | 0.03209    |            |       |  0.08

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:  826390 ave 826390 max 826390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826390
Ave neighs/atom = 206.597
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   -6540.7519   -6540.7519    -6686.613    -6686.613    282.17804    282.17804     180509.2     180509.2    25.222557    25.222557 
    3000   -6522.5013   -6522.5013   -6679.4829   -6679.4829    303.69162    303.69162    180666.24    180666.24    66.620552    66.620552 
Loop time of 39.1773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.205 ns/day, 10.883 hours/ns, 25.525 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    | 38.222     | 38.222     | 38.222     |   0.0 | 97.56
Neigh   | 0.41109    | 0.41109    | 0.41109    |   0.0 |  1.05
Comm    | 0.14846    | 0.14846    | 0.14846    |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35572    | 0.35572    | 0.35572    |   0.0 |  0.91
Other   |            | 0.04022    |            |       |  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:  826136 ave 826136 max 826136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826136
Ave neighs/atom = 206.534
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 
    3000   -6522.5013   -6522.5013   -6679.4829   -6679.4829    303.69162    303.69162    180666.24    180666.24    66.620552    66.620552 
    4000   -6533.6551   -6533.6551   -6683.8896   -6683.8896    290.63893    290.63893    180724.55    180724.55   -101.28157   -101.28157 
Loop time of 41.7939 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.067 ns/day, 11.609 hours/ns, 23.927 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.793     | 40.793     | 40.793     |   0.0 | 97.60
Neigh   | 0.39161    | 0.39161    | 0.39161    |   0.0 |  0.94
Comm    | 0.13483    | 0.13483    | 0.13483    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45474    | 0.45474    | 0.45474    |   0.0 |  1.09
Other   |            | 0.02014    |            |       |  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:  825994 ave 825994 max 825994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825994
Ave neighs/atom = 206.499
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 = 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   -6533.6551   -6533.6551   -6683.8896   -6683.8896    290.63893    290.63893    180724.55    180724.55   -101.28157   -101.28157 
    5000   -6530.2895   -6530.2895   -6682.3966   -6682.3966    294.26137    294.26137    180688.48    180688.48   -35.539317   -35.539317 
Loop time of 42.2487 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.045 ns/day, 11.736 hours/ns, 23.669 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.298     | 41.298     | 41.298     |   0.0 | 97.75
Neigh   | 0.46635    | 0.46635    | 0.46635    |   0.0 |  1.10
Comm    | 0.16932    | 0.16932    | 0.16932    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2954     | 0.2954     | 0.2954     |   0.0 |  0.70
Other   |            | 0.01997    |            |       |  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:  828232 ave 828232 max 828232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828232
Ave neighs/atom = 207.058
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 = 289.605227181706, Press = 128.064537661158
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   -6530.2895   -6530.2895   -6682.3966   -6682.3966    294.26137    294.26137    180688.48    180688.48   -35.539317   -35.539317 
    6000   -6530.7506   -6530.7506   -6681.6904   -6681.6904    292.00319    292.00319    180294.98    180294.98    317.75219    317.75219 
Loop time of 40.7175 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.122 ns/day, 11.310 hours/ns, 24.559 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    | 39.646     | 39.646     | 39.646     |   0.0 | 97.37
Neigh   | 0.43291    | 0.43291    | 0.43291    |   0.0 |  1.06
Comm    | 0.094789   | 0.094789   | 0.094789   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44331    | 0.44331    | 0.44331    |   0.0 |  1.09
Other   |            | 0.1001     |            |       |  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:  825548 ave 825548 max 825548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825548
Ave neighs/atom = 206.387
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 = 293.352006527218, Press = -2.01339441550736
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   -6530.7506   -6530.7506   -6681.6904   -6681.6904    292.00319    292.00319    180294.98    180294.98    317.75219    317.75219 
    7000   -6529.4195   -6529.4195   -6677.7034   -6677.7034    286.86526    286.86526    181108.95    181108.95   -345.85096   -345.85096 
Loop time of 41.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.092 ns/day, 11.470 hours/ns, 24.217 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    | 40.079     | 40.079     | 40.079     |   0.0 | 97.06
Neigh   | 0.45385    | 0.45385    | 0.45385    |   0.0 |  1.10
Comm    | 0.23432    | 0.23432    | 0.23432    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46553    | 0.46553    | 0.46553    |   0.0 |  1.13
Other   |            | 0.06007    |            |       |  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:  826904 ave 826904 max 826904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826904
Ave neighs/atom = 206.726
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 = 293.026481717153, Press = -1.17314681179591
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   -6529.4195   -6529.4195   -6677.7034   -6677.7034    286.86526    286.86526    181108.95    181108.95   -345.85096   -345.85096 
    8000   -6530.0714   -6530.0714   -6680.5566   -6680.5566     291.1238     291.1238    180547.36    180547.36    106.03343    106.03343 
Loop time of 41.6397 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.075 ns/day, 11.567 hours/ns, 24.016 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.585     | 40.585     | 40.585     |   0.0 | 97.47
Neigh   | 0.41921    | 0.41921    | 0.41921    |   0.0 |  1.01
Comm    | 0.19266    | 0.19266    | 0.19266    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40204    | 0.40204    | 0.40204    |   0.0 |  0.97
Other   |            | 0.04033    |            |       |  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:  828514 ave 828514 max 828514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828514
Ave neighs/atom = 207.129
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 = 293.209505715176, Press = 5.39343605535458
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   -6530.0714   -6530.0714   -6680.5566   -6680.5566     291.1238     291.1238    180547.36    180547.36    106.03343    106.03343 
    9000   -6534.6168   -6534.6168   -6683.6791   -6683.6791    288.37113    288.37113       180497       180497    93.251948    93.251948 
Loop time of 40.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.111 ns/day, 11.371 hours/ns, 24.428 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.892     | 39.892     | 39.892     |   0.0 | 97.45
Neigh   | 0.47005    | 0.47005    | 0.47005    |   0.0 |  1.15
Comm    | 0.15432    | 0.15432    | 0.15432    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37014    | 0.37014    | 0.37014    |   0.0 |  0.90
Other   |            | 0.05005    |            |       |  0.12

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:  826156 ave 826156 max 826156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826156
Ave neighs/atom = 206.539
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 = 293.159855344847, Press = -0.552131691384394
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   -6534.6168   -6534.6168   -6683.6791   -6683.6791    288.37113    288.37113       180497       180497    93.251948    93.251948 
   10000     -6527.91     -6527.91   -6681.2336   -6681.2336    296.61488    296.61488    180784.45    180784.45   -94.053967   -94.053967 
Loop time of 40.7818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.119 ns/day, 11.328 hours/ns, 24.521 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    | 39.867     | 39.867     | 39.867     |   0.0 | 97.76
Neigh   | 0.40942    | 0.40942    | 0.40942    |   0.0 |  1.00
Comm    | 0.12456    | 0.12456    | 0.12456    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34068    | 0.34068    | 0.34068    |   0.0 |  0.84
Other   |            | 0.04029    |            |       |  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:  826552 ave 826552 max 826552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826552
Ave neighs/atom = 206.638
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 = 293.364774413372, Press = 0.6001290112702
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     -6527.91     -6527.91   -6681.2336   -6681.2336    296.61488    296.61488    180784.45    180784.45   -94.053967   -94.053967 
   11000   -6530.3878   -6530.3878   -6680.3482   -6680.3482    290.10861    290.10861    180651.09    180651.09    15.879539    15.879539 
Loop time of 40.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.138 ns/day, 11.226 hours/ns, 24.744 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    | 39.63      | 39.63      | 39.63      |   0.0 | 98.06
Neigh   | 0.29899    | 0.29899    | 0.29899    |   0.0 |  0.74
Comm    | 0.073677   | 0.073677   | 0.073677   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36993    | 0.36993    | 0.36993    |   0.0 |  0.92
Other   |            | 0.04025    |            |       |  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:  827274 ave 827274 max 827274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827274
Ave neighs/atom = 206.819
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 = 293.085325266362, Press = 1.23122049724912
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   -6530.3878   -6530.3878   -6680.3482   -6680.3482    290.10861    290.10861    180651.09    180651.09    15.879539    15.879539 
   12000   -6530.3982   -6530.3982   -6683.0539   -6683.0539    295.32292    295.32292    180572.88    180572.88    65.477945    65.477945 
Loop time of 41.0124 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.392 hours/ns, 24.383 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    | 40.06      | 40.06      | 40.06      |   0.0 | 97.68
Neigh   | 0.36757    | 0.36757    | 0.36757    |   0.0 |  0.90
Comm    | 0.13444    | 0.13444    | 0.13444    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41015    | 0.41015    | 0.41015    |   0.0 |  1.00
Other   |            | 0.04032    |            |       |  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:  826558 ave 826558 max 826558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826558
Ave neighs/atom = 206.639
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 = 293.085245649709, Press = -0.453303776636121
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   -6530.3982   -6530.3982   -6683.0539   -6683.0539    295.32292    295.32292    180572.88    180572.88    65.477945    65.477945 
   13000   -6530.6642   -6530.6642   -6682.6272   -6682.6272    293.98279    293.98279    180974.73    180974.73   -284.75527   -284.75527 
Loop time of 39.6738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.178 ns/day, 11.021 hours/ns, 25.206 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    | 38.781     | 38.781     | 38.781     |   0.0 | 97.75
Neigh   | 0.41669    | 0.41669    | 0.41669    |   0.0 |  1.05
Comm    | 0.17542    | 0.17542    | 0.17542    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26086    | 0.26086    | 0.26086    |   0.0 |  0.66
Other   |            | 0.04023    |            |       |  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:  827994 ave 827994 max 827994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827994
Ave neighs/atom = 206.999
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 = 293.125708025657, Press = 0.835567077732282
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   -6530.6642   -6530.6642   -6682.6272   -6682.6272    293.98279    293.98279    180974.73    180974.73   -284.75527   -284.75527 
   14000   -6526.8349   -6526.8349   -6679.2345   -6679.2345    294.82722    294.82722       180325       180325    340.47827    340.47827 
Loop time of 39.4598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.961 hours/ns, 25.342 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    | 38.574     | 38.574     | 38.574     |   0.0 | 97.76
Neigh   | 0.47125    | 0.47125    | 0.47125    |   0.0 |  1.19
Comm    | 0.11434    | 0.11434    | 0.11434    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21948    | 0.21948    | 0.21948    |   0.0 |  0.56
Other   |            | 0.08037    |            |       |  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:  828194 ave 828194 max 828194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828194
Ave neighs/atom = 207.048
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 = 293.148766030787, Press = 0.929099126661695
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   -6526.8349   -6526.8349   -6679.2345   -6679.2345    294.82722    294.82722       180325       180325    340.47827    340.47827 
   15000   -6536.9288   -6536.9288   -6683.5369   -6683.5369    283.62324    283.62324     180737.9     180737.9   -119.42536   -119.42536 
Loop time of 37.4914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.305 ns/day, 10.414 hours/ns, 26.673 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.589     | 36.589     | 36.589     |   0.0 | 97.59
Neigh   | 0.31799    | 0.31799    | 0.31799    |   0.0 |  0.85
Comm    | 0.1146     | 0.1146     | 0.1146     |   0.0 |  0.31
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.42957    | 0.42957    | 0.42957    |   0.0 |  1.15
Other   |            | 0.0403     |            |       |  0.11

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:  827016 ave 827016 max 827016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827016
Ave neighs/atom = 206.754
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 = 293.18686918355, Press = -1.09983622880995
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 
   15000   -6536.9288   -6536.9288   -6683.5369   -6683.5369    283.62324    283.62324     180737.9     180737.9   -119.42536   -119.42536 
   16000   -6528.7461   -6528.7461   -6679.5231   -6679.5231    291.68836    291.68836    180725.61    180725.61   -20.579004   -20.579004 
Loop time of 35.3312 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.445 ns/day, 9.814 hours/ns, 28.304 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    | 34.593     | 34.593     | 34.593     |   0.0 | 97.91
Neigh   | 0.38422    | 0.38422    | 0.38422    |   0.0 |  1.09
Comm    | 0.074182   | 0.074182   | 0.074182   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25973    | 0.25973    | 0.25973    |   0.0 |  0.74
Other   |            | 0.02027    |            |       |  0.06

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:  826828 ave 826828 max 826828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826828
Ave neighs/atom = 206.707
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 = 292.990099753757, Press = 1.06870665914106
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 
   16000   -6528.7461   -6528.7461   -6679.5231   -6679.5231    291.68836    291.68836    180725.61    180725.61   -20.579004   -20.579004 
   17000   -6530.5806   -6530.5806   -6684.8292   -6684.8292    298.40437    298.40437    180575.38    180575.38    43.722053    43.722053 
Loop time of 35.6315 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.425 ns/day, 9.898 hours/ns, 28.065 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    | 34.71      | 34.71      | 34.71      |   0.0 | 97.41
Neigh   | 0.45768    | 0.45768    | 0.45768    |   0.0 |  1.28
Comm    | 0.20426    | 0.20426    | 0.20426    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23983    | 0.23983    | 0.23983    |   0.0 |  0.67
Other   |            | 0.01999    |            |       |  0.06

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:  826680 ave 826680 max 826680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826680
Ave neighs/atom = 206.67
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"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
180656.628067625

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0