# 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 5.143477164208889*${_u_distance}
variable latticeconst_converted equal 5.143477164208889*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.14347716420889
Lattice spacing in x,y,z = 5.14348 5.14348 5.14348
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.4348 51.4348 51.4348)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485182 secs

variable mass_converted equal 173.04*${_u_mass}
variable mass_converted equal 173.04*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Yb
mass          1 ${mass_converted}
mass          1 173.04

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136072.526342787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*1*${_u_distance})
variable      V0_metal equal 136072.526342787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136072.526342787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136072.526342787 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4180.3665   -4180.3665   -4342.2373   -4342.2373       313.15       313.15    136072.53    136072.53    1270.6237    1270.6237 
    1000   -3991.2696   -3991.2696   -4156.3425   -4156.3425    319.34472    319.34472    140428.05    140428.05    214.79306    214.79306 
Loop time of 57.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.505 ns/day, 15.942 hours/ns, 17.424 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.401     | 56.401     | 56.401     |   0.0 | 98.27
Neigh   | 0.26584    | 0.26584    | 0.26584    |   0.0 |  0.46
Comm    | 0.24505    | 0.24505    | 0.24505    |   0.0 |  0.43
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.3933     | 0.3933     | 0.3933     |   0.0 |  0.69
Other   |            | 0.08603    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  4.12733e+06 ave 4.12733e+06 max 4.12733e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4127326
Ave neighs/atom = 1031.83
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3991.2696   -3991.2696   -4156.3425   -4156.3425    319.34472    319.34472    140428.05    140428.05    214.79306    214.79306 
    2000   -4010.2409   -4010.2409   -4173.7075   -4173.7075    316.23732    316.23732    140240.85    140240.85   -343.61855   -343.61855 
Loop time of 52.3162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.651 ns/day, 14.532 hours/ns, 19.115 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.58      | 51.58      | 51.58      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27042    | 0.27042    | 0.27042    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39982    | 0.39982    | 0.39982    |   0.0 |  0.76
Other   |            | 0.06593    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17477 ave 17477 max 17477 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:  4.08436e+06 ave 4.08436e+06 max 4.08436e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4084364
Ave neighs/atom = 1021.09
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4010.2409   -4010.2409   -4173.7075   -4173.7075    316.23732    316.23732    140240.85    140240.85   -343.61855   -343.61855 
    3000    -4010.374    -4010.374   -4170.5713   -4170.5713    309.91258    309.91258    140298.79    140298.79   -347.45212   -347.45212 
Loop time of 51.8596 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.666 ns/day, 14.405 hours/ns, 19.283 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    | 51.273     | 51.273     | 51.273     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16074    | 0.16074    | 0.16074    |   0.0 |  0.31
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.36939    | 0.36939    | 0.36939    |   0.0 |  0.71
Other   |            | 0.05649    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17461 ave 17461 max 17461 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:  4.09655e+06 ave 4.09655e+06 max 4.09655e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4096554
Ave neighs/atom = 1024.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -4010.374    -4010.374   -4170.5713   -4170.5713    309.91258    309.91258    140298.79    140298.79   -347.45212   -347.45212 
    4000   -4007.7549   -4007.7549   -4171.7168   -4171.7168    317.19546    317.19546    140131.79    140131.79    85.671024    85.671024 
Loop time of 49.4507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.747 ns/day, 13.736 hours/ns, 20.222 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.983     | 48.983     | 48.983     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1421     | 0.1421     | 0.1421     |   0.0 |  0.29
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27901    | 0.27901    | 0.27901    |   0.0 |  0.56
Other   |            | 0.04639    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17467 ave 17467 max 17467 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:  4.09231e+06 ave 4.09231e+06 max 4.09231e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4092312
Ave neighs/atom = 1023.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4007.7549   -4007.7549   -4171.7168   -4171.7168    317.19546    317.19546    140131.79    140131.79    85.671024    85.671024 
    5000   -4006.3841   -4006.3841   -4171.3565   -4171.3565    319.15043    319.15043    140279.01    140279.01   -284.89667   -284.89667 
Loop time of 49.6908 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.201     | 49.201     | 49.201     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20307    | 0.20307    | 0.20307    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26059    | 0.26059    | 0.26059    |   0.0 |  0.52
Other   |            | 0.02655    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17479 ave 17479 max 17479 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:  4.10019e+06 ave 4.10019e+06 max 4.10019e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4100190
Ave neighs/atom = 1025.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 308.257259492105, Press = -111.364186104742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4006.3841   -4006.3841   -4171.3565   -4171.3565    319.15043    319.15043    140279.01    140279.01   -284.89667   -284.89667 
    6000   -4011.2817   -4011.2817   -4171.1366   -4171.1366    309.25029    309.25029    140189.34    140189.34   -80.682771   -80.682771 
Loop time of 49.5081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.752 hours/ns, 20.199 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.905     | 48.905     | 48.905     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21252    | 0.21252    | 0.21252    |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.28432    | 0.28432    | 0.28432    |   0.0 |  0.57
Other   |            | 0.1062     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17466 ave 17466 max 17466 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:  4.09504e+06 ave 4.09504e+06 max 4.09504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4095036
Ave neighs/atom = 1023.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.121093771792, Press = 1.2859732391378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -4011.2817   -4011.2817   -4171.1366   -4171.1366    309.25029    309.25029    140189.34    140189.34   -80.682771   -80.682771 
    7000   -4006.6364   -4006.6364   -4168.4539   -4168.4539    313.04681    313.04681    140122.72    140122.72    287.19351    287.19351 
Loop time of 52.1794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.656 ns/day, 14.494 hours/ns, 19.165 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.39      | 51.39      | 51.39      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2285     | 0.2285     | 0.2285     |   0.0 |  0.44
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.4944     | 0.4944     | 0.4944     |   0.0 |  0.95
Other   |            | 0.06656    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17476 ave 17476 max 17476 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:  4.09725e+06 ave 4.09725e+06 max 4.09725e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4097252
Ave neighs/atom = 1024.31
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011379409535, Press = -3.70978678330577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4006.6364   -4006.6364   -4168.4539   -4168.4539    313.04681    313.04681    140122.72    140122.72    287.19351    287.19351 
    8000    -4011.783    -4011.783   -4172.3084   -4172.3084    310.54733    310.54733    140111.27    140111.27    76.463173    76.463173 
Loop time of 50.2393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.720 ns/day, 13.955 hours/ns, 19.905 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.63      | 49.63      | 49.63      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21287    | 0.21287    | 0.21287    |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33505    | 0.33505    | 0.33505    |   0.0 |  0.67
Other   |            | 0.06122    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17473 ave 17473 max 17473 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:  4.10147e+06 ave 4.10147e+06 max 4.10147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4101474
Ave neighs/atom = 1025.37
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.295751011612, Press = -3.65078623013458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -4011.783    -4011.783   -4172.3084   -4172.3084    310.54733    310.54733    140111.27    140111.27    76.463173    76.463173 
    9000   -4008.4276   -4008.4276   -4167.8557   -4167.8557    308.42442    308.42442    140319.85    140319.85   -236.29792   -236.29792 
Loop time of 47.3694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.824 ns/day, 13.158 hours/ns, 21.111 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.735     | 46.735     | 46.735     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26315    | 0.26315    | 0.26315    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32505    | 0.32505    | 0.32505    |   0.0 |  0.69
Other   |            | 0.04608    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17475 ave 17475 max 17475 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:  4.10034e+06 ave 4.10034e+06 max 4.10034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4100336
Ave neighs/atom = 1025.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.15847785049, Press = -2.33045347729324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -4008.4276   -4008.4276   -4167.8557   -4167.8557    308.42442    308.42442    140319.85    140319.85   -236.29792   -236.29792 
   10000   -4009.6444   -4009.6444   -4169.4032   -4169.4032    309.06422    309.06422     140465.9     140465.9   -717.97244   -717.97244 
Loop time of 47.7712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.127     | 47.127     | 47.127     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26281    | 0.26281    | 0.26281    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35474    | 0.35474    | 0.35474    |   0.0 |  0.74
Other   |            | 0.02616    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17479 ave 17479 max 17479 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:  4.09076e+06 ave 4.09076e+06 max 4.09076e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4090764
Ave neighs/atom = 1022.69
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.079161323932, Press = -1.80066843285756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -4009.6444   -4009.6444   -4169.4032   -4169.4032    309.06422    309.06422     140465.9     140465.9   -717.97244   -717.97244 
   11000   -4010.5113   -4010.5113   -4171.4847   -4171.4847    311.41385    311.41385    140191.35    140191.35   -96.372899   -96.372899 
Loop time of 46.9595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.840 ns/day, 13.044 hours/ns, 21.295 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.455     | 46.455     | 46.455     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29526    | 0.29526    | 0.29526    |   0.0 |  0.63
Other   |            | 0.04618    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17482 ave 17482 max 17482 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:  4.08598e+06 ave 4.08598e+06 max 4.08598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4085982
Ave neighs/atom = 1021.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.976253998485, Press = 1.27545617623593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4010.5113   -4010.5113   -4171.4847   -4171.4847    311.41385    311.41385    140191.35    140191.35   -96.372899   -96.372899 
   12000   -4007.0482   -4007.0482   -4169.6979   -4169.6979    314.65686    314.65686    140103.08    140103.08    270.07796    270.07796 
Loop time of 46.9954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.838 ns/day, 13.054 hours/ns, 21.279 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.522     | 46.522     | 46.522     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17452    | 0.17452    | 0.17452    |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23208    | 0.23208    | 0.23208    |   0.0 |  0.49
Other   |            | 0.06634    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17509 ave 17509 max 17509 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:  4.09562e+06 ave 4.09562e+06 max 4.09562e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4095620
Ave neighs/atom = 1023.9
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.085085246638, Press = -0.578745827380793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -4007.0482   -4007.0482   -4169.6979   -4169.6979    314.65686    314.65686    140103.08    140103.08    270.07796    270.07796 
   13000   -4011.5144   -4011.5144   -4168.6853   -4168.6853    304.05774    304.05774    140043.84    140043.84    436.29117    436.29117 
Loop time of 47.1038 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.834 ns/day, 13.084 hours/ns, 21.230 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.509     | 46.509     | 46.509     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25451    | 0.25451    | 0.25451    |   0.0 |  0.54
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27422    | 0.27422    | 0.27422    |   0.0 |  0.58
Other   |            | 0.0663     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17500 ave 17500 max 17500 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:  4.10074e+06 ave 4.10074e+06 max 4.10074e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4100738
Ave neighs/atom = 1025.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.268065436225, Press = 0.271884066863047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4011.5144   -4011.5144   -4168.6853   -4168.6853    304.05774    304.05774    140043.84    140043.84    436.29117    436.29117 
   14000   -4009.9789   -4009.9789   -4171.5638   -4171.5638    312.59682    312.59682    140163.45    140163.45   -26.103792   -26.103792 
Loop time of 49.4059 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.724 hours/ns, 20.240 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.882     | 48.882     | 48.882     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18269    | 0.18269    | 0.18269    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30284    | 0.30284    | 0.30284    |   0.0 |  0.61
Other   |            | 0.03852    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17508 ave 17508 max 17508 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:  4.10428e+06 ave 4.10428e+06 max 4.10428e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4104278
Ave neighs/atom = 1026.07
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.204952891751, Press = 1.36074981911808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -4009.9789   -4009.9789   -4171.5638   -4171.5638    312.59682    312.59682    140163.45    140163.45   -26.103792   -26.103792 
   15000   -4008.8301   -4008.8301    -4171.342    -4171.342    314.39017    314.39017    140082.76    140082.76    227.18403    227.18403 
Loop time of 47.0343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.837 ns/day, 13.065 hours/ns, 21.261 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.409     | 46.409     | 46.409     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24688    | 0.24688    | 0.24688    |   0.0 |  0.52
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29279    | 0.29279    | 0.29279    |   0.0 |  0.62
Other   |            | 0.08611    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17481 ave 17481 max 17481 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:  4.09846e+06 ave 4.09846e+06 max 4.09846e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4098462
Ave neighs/atom = 1024.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.282078766143, Press = -1.83447163025052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -4008.8301   -4008.8301    -4171.342    -4171.342    314.39017    314.39017    140082.76    140082.76    227.18403    227.18403 
   16000    -4007.808    -4007.808   -4170.3265   -4170.3265    314.40289    314.40289    140266.32    140266.32   -213.80671   -213.80671 
Loop time of 43.7776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.228     | 43.228     | 43.228     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20319    | 0.20319    | 0.20319    |   0.0 |  0.46
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.29933    | 0.29933    | 0.29933    |   0.0 |  0.68
Other   |            | 0.04663    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17490 ave 17490 max 17490 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:  4.1031e+06 ave 4.1031e+06 max 4.1031e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4103104
Ave neighs/atom = 1025.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.336272832808, Press = 0.952335634912695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -4007.808    -4007.808   -4170.3265   -4170.3265    314.40289    314.40289    140266.32    140266.32   -213.80671   -213.80671 
   17000   -4012.9852   -4012.9852   -4171.8578   -4171.8578    307.34989    307.34989    140078.56    140078.56    166.05026    166.05026 
Loop time of 42.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.039 ns/day, 11.769 hours/ns, 23.602 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.949     | 41.949     | 41.949     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16335    | 0.16335    | 0.16335    |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.22746    | 0.22746    | 0.22746    |   0.0 |  0.54
Other   |            | 0.02876    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17491 ave 17491 max 17491 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:  4.0943e+06 ave 4.0943e+06 max 4.0943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4094298
Ave neighs/atom = 1023.57
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132379490438, Press = 1.10090764255087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -4012.9852   -4012.9852   -4171.8578   -4171.8578    307.34989    307.34989    140078.56    140078.56    166.05026    166.05026 
   18000   -4004.3719   -4004.3719   -4168.8468   -4168.8468    318.18782    318.18782    140030.06    140030.06    539.25868    539.25868 
Loop time of 54.4245 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.118 hours/ns, 18.374 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    | 53.854     | 53.854     | 53.854     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25803    | 0.25803    | 0.25803    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25737    | 0.25737    | 0.25737    |   0.0 |  0.47
Other   |            | 0.05491    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17495 ave 17495 max 17495 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:  4.10324e+06 ave 4.10324e+06 max 4.10324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4103240
Ave neighs/atom = 1025.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.174356136201, Press = 0.643107256356712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -4004.3719   -4004.3719   -4168.8468   -4168.8468    318.18782    318.18782    140030.06    140030.06    539.25868    539.25868 
   19000   -4013.4364   -4013.4364   -4172.1184   -4172.1184     306.9811     306.9811    140050.99    140050.99    239.82986    239.82986 
Loop time of 65.3069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.639     | 64.639     | 64.639     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2922     | 0.2922     | 0.2922     |   0.0 |  0.45
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26669    | 0.26669    | 0.26669    |   0.0 |  0.41
Other   |            | 0.1085     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17518 ave 17518 max 17518 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:  4.10388e+06 ave 4.10388e+06 max 4.10388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4103876
Ave neighs/atom = 1025.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.197457185615, Press = -0.858853513442604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -4013.4364   -4013.4364   -4172.1184   -4172.1184     306.9811     306.9811    140050.99    140050.99    239.82986    239.82986 
   20000   -4008.3414   -4008.3414   -4169.3091   -4169.3091    311.40293    311.40293    140169.01    140169.01      97.2682      97.2682 
Loop time of 58.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.130 hours/ns, 17.221 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.234     | 57.234     | 57.234     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21151    | 0.21151    | 0.21151    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51572    | 0.51572    | 0.51572    |   0.0 |  0.89
Other   |            | 0.1075     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17497 ave 17497 max 17497 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:  4.10342e+06 ave 4.10342e+06 max 4.10342e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4103416
Ave neighs/atom = 1025.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132690050614, Press = -1.37763990660648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -4008.3414   -4008.3414   -4169.3091   -4169.3091    311.40293    311.40293    140169.01    140169.01      97.2682      97.2682 
   21000   -4015.2101   -4015.2101   -4173.5385   -4173.5385    306.29709    306.29709    140146.11    140146.11   -123.10439   -123.10439 
Loop time of 59.4633 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.453 ns/day, 16.518 hours/ns, 16.817 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.792     | 58.792     | 58.792     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27395    | 0.27395    | 0.27395    |   0.0 |  0.46
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.29039    | 0.29039    | 0.29039    |   0.0 |  0.49
Other   |            | 0.1072     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17474 ave 17474 max 17474 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:  4.09984e+06 ave 4.09984e+06 max 4.09984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4099842
Ave neighs/atom = 1024.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.085772981606, Press = 0.332748875524571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -4015.2101   -4015.2101   -4173.5385   -4173.5385    306.29709    306.29709    140146.11    140146.11   -123.10439   -123.10439 
   22000   -4002.7213   -4002.7213    -4167.373    -4167.373    318.52985    318.52985    140480.78    140480.78   -605.58457   -605.58457 
Loop time of 62.0897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.247 hours/ns, 16.106 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.31      | 61.31      | 61.31      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36902    | 0.36902    | 0.36902    |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34042    | 0.34042    | 0.34042    |   0.0 |  0.55
Other   |            | 0.07035    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17485 ave 17485 max 17485 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:  4.09929e+06 ave 4.09929e+06 max 4.09929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4099290
Ave neighs/atom = 1024.82
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.079108551803, Press = 0.589508133730428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -4002.7213   -4002.7213    -4167.373    -4167.373    318.52985    318.52985    140480.78    140480.78   -605.58457   -605.58457 
   23000   -4013.0133   -4013.0133   -4171.7201   -4171.7201    307.02902    307.02902    140003.59    140003.59    389.37276    389.37276 
Loop time of 50.7578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.702 ns/day, 14.099 hours/ns, 19.701 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.275     | 50.275     | 50.275     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21789    | 0.21789    | 0.21789    |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.2398     | 0.2398     | 0.2398     |   0.0 |  0.47
Other   |            | 0.02548    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17483 ave 17483 max 17483 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:  4.08504e+06 ave 4.08504e+06 max 4.08504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4085042
Ave neighs/atom = 1021.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.077890477028, Press = 0.261285163421966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 22.84 | 22.84 | 22.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -4013.0133   -4013.0133   -4171.7201   -4171.7201    307.02902    307.02902    140003.59    140003.59    389.37276    389.37276 
   24000   -4005.3822   -4005.3822   -4169.2694   -4169.2694    317.05079    317.05079     139897.3     139897.3    883.61304    883.61304 
Loop time of 59.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.453 ns/day, 16.521 hours/ns, 16.814 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.835     | 58.835     | 58.835     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21256    | 0.21256    | 0.21256    |   0.0 |  0.36
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.39516    | 0.39516    | 0.39516    |   0.0 |  0.66
Other   |            | 0.03236    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17474 ave 17474 max 17474 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:  4.10752e+06 ave 4.10752e+06 max 4.10752e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4107522
Ave neighs/atom = 1026.88
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
140182.625231224

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0