# 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 4.080000005662441*${_u_distance}
variable latticeconst_converted equal 4.080000005662441*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000566244
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000504017 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3122827778    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3122827778*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3122827778 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.791   -11227.791       -11400       -11400       333.15       333.15    67917.312    67917.312    2708.2833    2708.2833 
    1000   -11092.448   -11092.448   -11261.531   -11261.531    327.10175    327.10175    68565.087    68565.087    26.359232    26.359232 
Loop time of 309.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.279 ns/day, 86.025 hours/ns, 3.229 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 308.98     | 308.98     | 308.98     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54103    | 0.54103    | 0.54103    |   0.0 |  0.17
Other   |            | 0.051      |            |       |  0.02

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:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11092.448   -11092.448   -11261.531   -11261.531    327.10175    327.10175    68565.087    68565.087    26.359232    26.359232 
    2000    -11081.04    -11081.04   -11254.938   -11254.938    336.41733    336.41733    68603.865    68603.865   -253.32089   -253.32089 
Loop time of 301.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.286 ns/day, 83.805 hours/ns, 3.315 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.9      | 300.9      | 300.9      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10668    | 0.10668    | 0.10668    |   0.0 |  0.04
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.64404    | 0.64404    | 0.64404    |   0.0 |  0.21
Other   |            | 0.05078    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7084 ave 7084 max 7084 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274426 ave 274426 max 274426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548852 ave 548852 max 548852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548852
Ave neighs/atom = 137.213
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11081.04    -11081.04   -11254.938   -11254.938    336.41733    336.41733    68603.865    68603.865   -253.32089   -253.32089 
    3000    -11083.43    -11083.43    -11257.64    -11257.64    337.02041    337.02041    68572.928    68572.928    187.36958    187.36958 
Loop time of 242.584 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.356 ns/day, 67.384 hours/ns, 4.122 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.77     | 241.77     | 241.77     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20593    | 0.20593    | 0.20593    |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.55074    | 0.55074    | 0.55074    |   0.0 |  0.23
Other   |            | 0.06026    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7018 ave 7018 max 7018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274389 ave 274389 max 274389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548778 ave 548778 max 548778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548778
Ave neighs/atom = 137.195
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -11083.43    -11083.43    -11257.64    -11257.64    337.02041    337.02041    68572.928    68572.928    187.36958    187.36958 
    4000     -11090.1     -11090.1   -11258.738   -11258.738    326.24254    326.24254    68588.416    68588.416   -410.93559   -410.93559 
Loop time of 200.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.724 hours/ns, 4.985 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.05     | 200.05     | 200.05     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10606    | 0.10606    | 0.10606    |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.40886    | 0.40886    | 0.40886    |   0.0 |  0.20
Other   |            | 0.04038    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7093 ave 7093 max 7093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274435 ave 274435 max 274435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548870 ave 548870 max 548870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548870
Ave neighs/atom = 137.218
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -11090.1     -11090.1   -11258.738   -11258.738    326.24254    326.24254    68588.416    68588.416   -410.93559   -410.93559 
    5000   -11084.967   -11084.967   -11258.749   -11258.749    336.19351    336.19351    68536.523    68536.523     504.8044     504.8044 
Loop time of 182.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.750 hours/ns, 5.473 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    | 182.11     | 182.11     | 182.11     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066485   | 0.066485   | 0.066485   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48239    | 0.48239    | 0.48239    |   0.0 |  0.26
Other   |            | 0.04023    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7139 ave 7139 max 7139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274391 ave 274391 max 274391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548782 ave 548782 max 548782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548782
Ave neighs/atom = 137.196
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 = 333.928709209117, Press = 20.9450563973578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11084.967   -11084.967   -11258.749   -11258.749    336.19351    336.19351    68536.523    68536.523     504.8044     504.8044 
    6000   -11086.423   -11086.423   -11258.935   -11258.935    333.73769    333.73769    68566.955    68566.955    176.64748    176.64748 
Loop time of 162.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.531 ns/day, 45.196 hours/ns, 6.146 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    | 162.32     | 162.32     | 162.32     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25452    | 0.25452    | 0.25452    |   0.0 |  0.16
Other   |            | 0.0204     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7142 ave 7142 max 7142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274468 ave 274468 max 274468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548936 ave 548936 max 548936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548936
Ave neighs/atom = 137.234
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 = 332.756187206331, Press = -4.69912778352053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11086.423   -11086.423   -11258.935   -11258.935    333.73769    333.73769    68566.955    68566.955    176.64748    176.64748 
    7000   -11085.162   -11085.162   -11259.446   -11259.446    337.16523    337.16523    68571.662    68571.662     58.15119     58.15119 
Loop time of 159.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.325 hours/ns, 6.267 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.01     | 159.01     | 159.01     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046348   | 0.046348   | 0.046348   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45104    | 0.45104    | 0.45104    |   0.0 |  0.28
Other   |            | 0.06029    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7154 ave 7154 max 7154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274463 ave 274463 max 274463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548926 ave 548926 max 548926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548926
Ave neighs/atom = 137.232
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 = 333.097211985251, Press = -18.0246658335161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11085.162   -11085.162   -11259.446   -11259.446    337.16523    337.16523    68571.662    68571.662     58.15119     58.15119 
    8000   -11085.515   -11085.515    -11259.16    -11259.16    335.92724    335.92724    68445.466    68445.466    1873.2609    1873.2609 
Loop time of 154.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 42.996 hours/ns, 6.461 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.31     | 154.31     | 154.31     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045912   | 0.045912   | 0.045912   |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36647    | 0.36647    | 0.36647    |   0.0 |  0.24
Other   |            | 0.06033    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7090 ave 7090 max 7090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274425 ave 274425 max 274425 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548850 ave 548850 max 548850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548850
Ave neighs/atom = 137.213
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 = 333.114585362101, Press = 2.13799970504608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11085.515   -11085.515    -11259.16    -11259.16    335.92724    335.92724    68445.466    68445.466    1873.2609    1873.2609 
    9000   -11084.253   -11084.253   -11257.743   -11257.743    335.62691    335.62691    68624.444    68624.444   -827.33776   -827.33776 
Loop time of 256.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.143 hours/ns, 3.905 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.18     | 255.18     | 255.18     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14426    | 0.14426    | 0.14426    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.73402    | 0.73402    | 0.73402    |   0.0 |  0.29
Other   |            | 0.05061    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7055 ave 7055 max 7055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274605 ave 274605 max 274605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549210 ave 549210 max 549210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549210
Ave neighs/atom = 137.303
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 = 333.396801822059, Press = 4.65953628164314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11084.253   -11084.253   -11257.743   -11257.743    335.62691    335.62691    68624.444    68624.444   -827.33776   -827.33776 
   10000   -11084.732   -11084.732   -11257.742   -11257.742    334.70077    334.70077    68563.005    68563.005    95.181331    95.181331 
Loop time of 258.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.783 hours/ns, 3.870 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.69     | 257.69     | 257.69     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10655    | 0.10655    | 0.10655    |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.52097    | 0.52097    | 0.52097    |   0.0 |  0.20
Other   |            | 0.1009     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7025 ave 7025 max 7025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274372 ave 274372 max 274372 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548744 ave 548744 max 548744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548744
Ave neighs/atom = 137.186
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 = 333.428408193518, Press = -2.12979847096392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11084.732   -11084.732   -11257.742   -11257.742    334.70077    334.70077    68563.005    68563.005    95.181331    95.181331 
   11000   -11086.433   -11086.433   -11255.996   -11255.996    328.03155    328.03155    68614.774    68614.774   -816.63389   -816.63389 
Loop time of 232.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.495 hours/ns, 4.307 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.4      | 231.4      | 231.4      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21177    | 0.21177    | 0.21177    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52385    | 0.52385    | 0.52385    |   0.0 |  0.23
Other   |            | 0.04095    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7147 ave 7147 max 7147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274466 ave 274466 max 274466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548932 ave 548932 max 548932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548932
Ave neighs/atom = 137.233
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 = 333.556464698299, Press = -2.6680963900288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11086.433   -11086.433   -11255.996   -11255.996    328.03155    328.03155    68614.774    68614.774   -816.63389   -816.63389 
   12000   -11087.124   -11087.124   -11257.896   -11257.896    330.37142    330.37142    68546.184    68546.184     267.3744     267.3744 
Loop time of 234.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.368 ns/day, 65.150 hours/ns, 4.264 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.77     | 233.77     | 233.77     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25881    | 0.25881    | 0.25881    |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45221    | 0.45221    | 0.45221    |   0.0 |  0.19
Other   |            | 0.06135    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7165 ave 7165 max 7165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274418 ave 274418 max 274418 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548836 ave 548836 max 548836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548836
Ave neighs/atom = 137.209
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 = 333.431977570927, Press = -5.14635767216748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11087.124   -11087.124   -11257.896   -11257.896    330.37142    330.37142    68546.184    68546.184     267.3744     267.3744 
   13000   -11087.582   -11087.582   -11260.225   -11260.225    333.98825    333.98825    68487.512    68487.512    1073.1427    1073.1427 
Loop time of 189.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.567 hours/ns, 5.284 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.72     | 188.72     | 188.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12816    | 0.12816    | 0.12816    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35122    | 0.35122    | 0.35122    |   0.0 |  0.19
Other   |            | 0.04091    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7131 ave 7131 max 7131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274476 ave 274476 max 274476 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548952 ave 548952 max 548952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548952
Ave neighs/atom = 137.238
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 = 333.616543092021, Press = 1.62781316147076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11087.582   -11087.582   -11260.225   -11260.225    333.98825    333.98825    68487.512    68487.512    1073.1427    1073.1427 
   14000   -11088.986   -11088.986   -11257.249   -11257.249    325.51792    325.51792    68604.081    68604.081   -684.66407   -684.66407 
Loop time of 163.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.489 hours/ns, 6.107 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.21     | 163.21     | 163.21     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068133   | 0.068133   | 0.068133   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.44171    | 0.44171    | 0.44171    |   0.0 |  0.27
Other   |            | 0.04105    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7135 ave 7135 max 7135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274578 ave 274578 max 274578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549156 ave 549156 max 549156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549156
Ave neighs/atom = 137.289
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 = 333.659569543643, Press = -1.21674160154739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11088.986   -11088.986   -11257.249   -11257.249    325.51792    325.51792    68604.081    68604.081   -684.66407   -684.66407 
   15000   -11090.267   -11090.267   -11257.988   -11257.988    324.46791    324.46791    68575.199    68575.199    15.378613    15.378613 
Loop time of 170.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.360 hours/ns, 5.865 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    | 169.97     | 169.97     | 169.97     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08747    | 0.08747    | 0.08747    |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42038    | 0.42038    | 0.42038    |   0.0 |  0.25
Other   |            | 0.02079    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7059 ave 7059 max 7059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274395 ave 274395 max 274395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548790 ave 548790 max 548790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548790
Ave neighs/atom = 137.197
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 = 333.531259120463, Press = -3.44581874180129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11090.267   -11090.267   -11257.988   -11257.988    324.46791    324.46791    68575.199    68575.199    15.378613    15.378613 
   16000   -11085.552   -11085.552   -11258.443   -11258.443    334.46917    334.46917    68551.419    68551.419     333.9163     333.9163 
Loop time of 171.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.711 hours/ns, 5.822 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.27     | 171.27     | 171.27     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0871     | 0.0871     | 0.0871     |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34125    | 0.34125    | 0.34125    |   0.0 |  0.20
Other   |            | 0.06096    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7013 ave 7013 max 7013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274389 ave 274389 max 274389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548778 ave 548778 max 548778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548778
Ave neighs/atom = 137.195
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 = 333.629097329235, Press = 1.12113404133462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11085.552   -11085.552   -11258.443   -11258.443    334.46917    334.46917    68551.419    68551.419     333.9163     333.9163 
   17000   -11088.374   -11088.374    -11259.93    -11259.93    331.88637    331.88637    68588.861    68588.861   -293.04262   -293.04262 
Loop time of 188.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.422 hours/ns, 5.299 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.18     | 188.18     | 188.18     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067563   | 0.067563   | 0.067563   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.39202    | 0.39202    | 0.39202    |   0.0 |  0.21
Other   |            | 0.08083    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7054 ave 7054 max 7054 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274500 ave 274500 max 274500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549000 ave 549000 max 549000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549000
Ave neighs/atom = 137.25
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 = 333.612829114959, Press = 0.0859459008511251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11088.374   -11088.374    -11259.93    -11259.93    331.88637    331.88637    68588.861    68588.861   -293.04262   -293.04262 
   18000   -11083.447   -11083.447   -11260.721   -11260.721    342.94952    342.94952    68557.764    68557.764    201.23336    201.23336 
Loop time of 175.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.811 hours/ns, 5.691 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.28     | 175.28     | 175.28     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087796   | 0.087796   | 0.087796   |   0.0 |  0.05
Output  | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 |   0.0 |  0.00
Modify  | 0.33068    | 0.33068    | 0.33068    |   0.0 |  0.19
Other   |            | 0.02077    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7154 ave 7154 max 7154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274461 ave 274461 max 274461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548922 ave 548922 max 548922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548922
Ave neighs/atom = 137.231
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 = 333.353173946172, Press = -1.37124158869708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11083.447   -11083.447   -11260.721   -11260.721    342.94952    342.94952    68557.764    68557.764    201.23336    201.23336 
   19000   -11085.565   -11085.565   -11257.722   -11257.722    333.04895    333.04895    68567.021    68567.021    27.375389    27.375389 
Loop time of 170.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.458 hours/ns, 5.853 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    | 170.41     | 170.41     | 170.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068837   | 0.068837   | 0.068837   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31172    | 0.31172    | 0.31172    |   0.0 |  0.18
Other   |            | 0.06109    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7221 ave 7221 max 7221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274483 ave 274483 max 274483 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548966 ave 548966 max 548966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548966
Ave neighs/atom = 137.242
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 = 333.362077297723, Press = -0.775119210349957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11085.565   -11085.565   -11257.722   -11257.722    333.04895    333.04895    68567.021    68567.021    27.375389    27.375389 
   20000   -11089.893   -11089.893   -11256.722   -11256.722    322.74299    322.74299    68588.072    68588.072   -337.30509   -337.30509 
Loop time of 170.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.226 hours/ns, 5.882 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    | 169.31     | 169.31     | 169.31     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12889    | 0.12889    | 0.12889    |   0.0 |  0.08
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.5304     | 0.5304     | 0.5304     |   0.0 |  0.31
Other   |            | 0.04109    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7200 ave 7200 max 7200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274455 ave 274455 max 274455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548910 ave 548910 max 548910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548910
Ave neighs/atom = 137.227
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 = 333.419618337203, Press = -0.948291662890407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11089.893   -11089.893   -11256.722   -11256.722    322.74299    322.74299    68588.072    68588.072   -337.30509   -337.30509 
   21000   -11092.011   -11092.011   -11259.249   -11259.249     323.5333     323.5333    68546.685    68546.685    9.5849459    9.5849459 
Loop time of 165.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 45.955 hours/ns, 6.045 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.1      | 165.1      | 165.1      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048333   | 0.048333   | 0.048333   |   0.0 |  0.03
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2688     | 0.2688     | 0.2688     |   0.0 |  0.16
Other   |            | 0.02123    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7144 ave 7144 max 7144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274390 ave 274390 max 274390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548780 ave 548780 max 548780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548780
Ave neighs/atom = 137.195
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 = 333.377510635711, Press = -0.3215563807966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11092.011   -11092.011   -11259.249   -11259.249     323.5333     323.5333    68546.685    68546.685    9.5849459    9.5849459 
   22000   -11084.623   -11084.623   -11256.266   -11256.266    332.05606    332.05606    68606.922    68606.922   -517.07865   -517.07865 
Loop time of 145.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.352 hours/ns, 6.884 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.91     | 144.91     | 144.91     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067743   | 0.067743   | 0.067743   |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.19
Other   |            | 0.02105    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7088 ave 7088 max 7088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274495 ave 274495 max 274495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548990 ave 548990 max 548990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548990
Ave neighs/atom = 137.248
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68568.8825982869

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0