# 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 = 0.000448942 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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    -5600.785    -5600.785   -5762.6558   -5762.6558       313.15       313.15     182371.7     182371.7    948.04426    948.04426 
    1000   -5391.2988   -5391.2988   -5559.1796   -5559.1796    324.77668    324.77668    188097.39    188097.39   -604.46975   -604.46975 
Loop time of 30.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.844 ns/day, 8.439 hours/ns, 32.915 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    | 29.636     | 29.636     | 29.636     |   0.0 | 97.55
Neigh   | 0.24563    | 0.24563    | 0.24563    |   0.0 |  0.81
Comm    | 0.061195   | 0.061195   | 0.061195   |   0.0 |  0.20
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.35873    | 0.35873    | 0.35873    |   0.0 |  1.18
Other   |            | 0.07898    |            |       |  0.26

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:  520988 ave 520988 max 520988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520988
Ave neighs/atom = 130.247
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) = 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   -5391.2988   -5391.2988   -5559.1796   -5559.1796    324.77668    324.77668    188097.39    188097.39   -604.46975   -604.46975 
    2000   -5404.6968   -5404.6968   -5563.4346   -5563.4346    307.08897    307.08897    187838.97    187838.97   -55.834341   -55.834341 
Loop time of 28.3559 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.047 ns/day, 7.877 hours/ns, 35.266 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.773     | 27.773     | 27.773     |   0.0 | 97.94
Neigh   | 0.22538    | 0.22538    | 0.22538    |   0.0 |  0.79
Comm    | 0.060761   | 0.060761   | 0.060761   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25769    | 0.25769    | 0.25769    |   0.0 |  0.91
Other   |            | 0.03914    |            |       |  0.14

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:  520142 ave 520142 max 520142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520142
Ave neighs/atom = 130.036
Neighbor list builds = 9
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   -5404.6968   -5404.6968   -5563.4346   -5563.4346    307.08897    307.08897    187838.97    187838.97   -55.834341   -55.834341 
    3000   -5408.4035   -5408.4035   -5567.8081   -5567.8081    308.37908    308.37908    187440.76    187440.76    392.13833    392.13833 
Loop time of 29.8573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.894 ns/day, 8.294 hours/ns, 33.493 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.21      | 29.21      | 29.21      |   0.0 | 97.83
Neigh   | 0.28875    | 0.28875    | 0.28875    |   0.0 |  0.97
Comm    | 0.06103    | 0.06103    | 0.06103    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2379     | 0.2379     | 0.2379     |   0.0 |  0.80
Other   |            | 0.05919    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  522472 ave 522472 max 522472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522472
Ave neighs/atom = 130.618
Neighbor list builds = 9
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   -5408.4035   -5408.4035   -5567.8081   -5567.8081    308.37908    308.37908    187440.76    187440.76    392.13833    392.13833 
    4000    -5400.415    -5400.415   -5558.2487   -5558.2487    305.33992    305.33992    188002.81    188002.81    100.46773    100.46773 
Loop time of 27.8576 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.101 ns/day, 7.738 hours/ns, 35.897 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.229     | 27.229     | 27.229     |   0.0 | 97.74
Neigh   | 0.21231    | 0.21231    | 0.21231    |   0.0 |  0.76
Comm    | 0.080322   | 0.080322   | 0.080322   |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27668    | 0.27668    | 0.27668    |   0.0 |  0.99
Other   |            | 0.05886    |            |       |  0.21

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:  521226 ave 521226 max 521226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 521226
Ave neighs/atom = 130.306
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) = 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    -5400.415    -5400.415   -5558.2487   -5558.2487    305.33992    305.33992    188002.81    188002.81    100.46773    100.46773 
    5000   -5403.5525   -5403.5525   -5564.5217   -5564.5217    311.40585    311.40585    187924.68    187924.68    66.868139    66.868139 
Loop time of 27.0423 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.195 ns/day, 7.512 hours/ns, 36.979 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.253     | 26.253     | 26.253     |   0.0 | 97.08
Neigh   | 0.25143    | 0.25143    | 0.25143    |   0.0 |  0.93
Comm    | 0.12065    | 0.12065    | 0.12065    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35794    | 0.35794    | 0.35794    |   0.0 |  1.32
Other   |            | 0.05893    |            |       |  0.22

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:  519980 ave 519980 max 519980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519980
Ave neighs/atom = 129.995
Neighbor list builds = 9
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 = 310.534848473619, Press = -18.367807339286
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   -5403.5525   -5403.5525   -5564.5217   -5564.5217    311.40585    311.40585    187924.68    187924.68    66.868139    66.868139 
    6000   -5398.7938   -5398.7938   -5560.4173   -5560.4173    312.67154    312.67154     188244.8     188244.8   -418.52562   -418.52562 
Loop time of 26.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.227 ns/day, 7.437 hours/ns, 37.350 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.244     | 26.244     | 26.244     |   0.0 | 98.02
Neigh   | 0.23147    | 0.23147    | 0.23147    |   0.0 |  0.86
Comm    | 0.040251   | 0.040251   | 0.040251   |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23996    | 0.23996    | 0.23996    |   0.0 |  0.90
Other   |            | 0.01863    |            |       |  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:  520600 ave 520600 max 520600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520600
Ave neighs/atom = 130.15
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 = 313.063516989655, Press = 11.54709870124
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   -5398.7938   -5398.7938   -5560.4173   -5560.4173    312.67154    312.67154     188244.8     188244.8   -418.52562   -418.52562 
    7000   -5404.9555   -5404.9555   -5565.9534   -5565.9534    311.46134    311.46134    187771.59    187771.59    44.728402    44.728402 
Loop time of 22.9207 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.770 ns/day, 6.367 hours/ns, 43.629 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.381     | 22.381     | 22.381     |   0.0 | 97.65
Neigh   | 0.196      | 0.196      | 0.196      |   0.0 |  0.86
Comm    | 0.040468   | 0.040468   | 0.040468   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28393    | 0.28393    | 0.28393    |   0.0 |  1.24
Other   |            | 0.01877    |            |       |  0.08

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:  521024 ave 521024 max 521024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 521024
Ave neighs/atom = 130.256
Neighbor list builds = 9
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 = 313.001136195165, Press = -3.14408742802672
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   -5404.9555   -5404.9555   -5565.9534   -5565.9534    311.46134    311.46134    187771.59    187771.59    44.728402    44.728402 
    8000   -5401.7634   -5401.7634   -5565.2396   -5565.2396    316.25571    316.25571    187841.23    187841.23    82.949973    82.949973 
Loop time of 27.9485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.091 ns/day, 7.763 hours/ns, 35.780 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.339     | 27.339     | 27.339     |   0.0 | 97.82
Neigh   | 0.26644    | 0.26644    | 0.26644    |   0.0 |  0.95
Comm    | 0.081413   | 0.081413   | 0.081413   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24315    | 0.24315    | 0.24315    |   0.0 |  0.87
Other   |            | 0.01889    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  520616 ave 520616 max 520616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520616
Ave neighs/atom = 130.154
Neighbor list builds = 9
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 = 312.957857905058, Press = -0.617479440922545
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   -5401.7634   -5401.7634   -5565.2396   -5565.2396    316.25571    316.25571    187841.23    187841.23    82.949973    82.949973 
    9000   -5399.9691   -5399.9691   -5563.0938   -5563.0938    315.57584    315.57584    188135.61    188135.61   -250.63259   -250.63259 
Loop time of 23.3022 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.708 ns/day, 6.473 hours/ns, 42.914 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.643     | 22.643     | 22.643     |   0.0 | 97.17
Neigh   | 0.25731    | 0.25731    | 0.25731    |   0.0 |  1.10
Comm    | 0.060704   | 0.060704   | 0.060704   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28239    | 0.28239    | 0.28239    |   0.0 |  1.21
Other   |            | 0.05867    |            |       |  0.25

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:  519494 ave 519494 max 519494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519494
Ave neighs/atom = 129.874
Neighbor list builds = 9
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 = 313.104584794987, Press = -1.90080897064896
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   -5399.9691   -5399.9691   -5563.0938   -5563.0938    315.57584    315.57584    188135.61    188135.61   -250.63259   -250.63259 
   10000   -5403.6319   -5403.6319   -5566.7599   -5566.7599    315.58216    315.58216    187552.46    187552.46    380.40428    380.40428 
Loop time of 33.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.345 hours/ns, 29.726 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    | 32.808     | 32.808     | 32.808     |   0.0 | 97.52
Neigh   | 0.32425    | 0.32425    | 0.32425    |   0.0 |  0.96
Comm    | 0.09925    | 0.09925    | 0.09925    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37038    | 0.37038    | 0.37038    |   0.0 |  1.10
Other   |            | 0.03889    |            |       |  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:  522296 ave 522296 max 522296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522296
Ave neighs/atom = 130.574
Neighbor list builds = 9
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 = 313.093802168713, Press = 0.719270863429725
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   -5403.6319   -5403.6319   -5566.7599   -5566.7599    315.58216    315.58216    187552.46    187552.46    380.40428    380.40428 
   11000   -5401.5491   -5401.5491   -5563.6861   -5563.6861    313.66516    313.66516    187778.72    187778.72    312.16744    312.16744 
Loop time of 34.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 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    | 33.922     | 33.922     | 33.922     |   0.0 | 97.69
Neigh   | 0.2738     | 0.2738     | 0.2738     |   0.0 |  0.79
Comm    | 0.10755    | 0.10755    | 0.10755    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36309    | 0.36309    | 0.36309    |   0.0 |  1.05
Other   |            | 0.05884    |            |       |  0.17

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:  520806 ave 520806 max 520806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520806
Ave neighs/atom = 130.202
Neighbor list builds = 9
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 = 313.052191648642, Press = -1.04097894788546
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 
   11000   -5401.5491   -5401.5491   -5563.6861   -5563.6861    313.66516    313.66516    187778.72    187778.72    312.16744    312.16744 
   12000   -5396.3656   -5396.3656   -5561.2213   -5561.2213    318.92453    318.92453    188086.24    188086.24   -209.20255   -209.20255 
Loop time of 34.8022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.483 ns/day, 9.667 hours/ns, 28.734 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.897     | 33.897     | 33.897     |   0.0 | 97.40
Neigh   | 0.32325    | 0.32325    | 0.32325    |   0.0 |  0.93
Comm    | 0.12075    | 0.12075    | 0.12075    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44206    | 0.44206    | 0.44206    |   0.0 |  1.27
Other   |            | 0.01869    |            |       |  0.05

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:  519556 ave 519556 max 519556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519556
Ave neighs/atom = 129.889
Neighbor list builds = 9
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 = 313.025790577544, Press = -2.13614843886433
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 
   12000   -5396.3656   -5396.3656   -5561.2213   -5561.2213    318.92453    318.92453    188086.24    188086.24   -209.20255   -209.20255 
   13000   -5401.4422   -5401.4422   -5564.0488   -5564.0488    314.57343    314.57343    187969.19    187969.19   -188.51876   -188.51876 
Loop time of 32.6376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.647 ns/day, 9.066 hours/ns, 30.640 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.768     | 31.768     | 31.768     |   0.0 | 97.34
Neigh   | 0.31448    | 0.31448    | 0.31448    |   0.0 |  0.96
Comm    | 0.070678   | 0.070678   | 0.070678   |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46515    | 0.46515    | 0.46515    |   0.0 |  1.43
Other   |            | 0.01883    |            |       |  0.06

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:  520920 ave 520920 max 520920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520920
Ave neighs/atom = 130.23
Neighbor list builds = 9
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
187924.642681701

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0