# 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 3.323440730571747*${_u_distance}
variable latticeconst_converted equal 3.323440730571747*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344073057175
Lattice spacing in x,y,z = 3.32344 3.32344 3.32344
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.2344 33.2344 33.2344)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203419 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_907764821792_000-files/b'coeff.Ta.OpenKim.meam.spline' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2612794193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2612794193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2612794193 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, 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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16060.837   -16060.837    -16146.92    -16146.92       333.15       333.15    36708.261    36708.261    2504.8205    2504.8205 
    1000    -15970.42    -15970.42   -16057.624   -16057.624    337.48686    337.48686    36910.043    36910.043   -1779.7805   -1779.7805 
Loop time of 159.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.339 hours/ns, 6.265 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.16     | 159.16     | 159.16     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065333   | 0.065333   | 0.065333   |   0.0 |  0.04
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.33741    | 0.33741    | 0.33741    |   0.0 |  0.21
Other   |            | 0.05181    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -15970.42    -15970.42   -16057.624   -16057.624    337.48686    337.48686    36910.043    36910.043   -1779.7805   -1779.7805 
    2000   -15971.836   -15971.836   -16058.093   -16058.093    333.82667    333.82667    36864.865    36864.865     437.1666     437.1666 
Loop time of 163.335 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.529 ns/day, 45.371 hours/ns, 6.122 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.97     | 162.97     | 162.97     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085478   | 0.085478   | 0.085478   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26624    | 0.26624    | 0.26624    |   0.0 |  0.16
Other   |            | 0.01179    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105530 ave 105530 max 105530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211060 ave 211060 max 211060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211060
Ave neighs/atom = 105.53
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15971.836   -15971.836   -16058.093   -16058.093    333.82667    333.82667    36864.865    36864.865     437.1666     437.1666 
    3000   -15972.615   -15972.615   -16063.062   -16063.062    350.04133    350.04133    36809.243    36809.243    2779.6426    2779.6426 
Loop time of 137.651 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.628 ns/day, 38.236 hours/ns, 7.265 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.31     | 137.31     | 137.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045236   | 0.045236   | 0.045236   |   0.0 |  0.03
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.24218    | 0.24218    | 0.24218    |   0.0 |  0.18
Other   |            | 0.05192    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105794 ave 105794 max 105794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211588 ave 211588 max 211588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211588
Ave neighs/atom = 105.794
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15972.615   -15972.615   -16063.062   -16063.062    350.04133    350.04133    36809.243    36809.243    2779.6426    2779.6426 
    4000   -15975.976   -15975.976   -16063.579   -16063.579    339.03307    339.03307    36872.456    36872.456   -824.36425   -824.36425 
Loop time of 145.589 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.441 hours/ns, 6.869 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.24     | 145.24     | 145.24     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065421   | 0.065421   | 0.065421   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24892    | 0.24892    | 0.24892    |   0.0 |  0.17
Other   |            | 0.032      |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106106 ave 106106 max 106106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212212 ave 212212 max 212212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212212
Ave neighs/atom = 106.106
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15975.976   -15975.976   -16063.579   -16063.579    339.03307    339.03307    36872.456    36872.456   -824.36425   -824.36425 
    5000   -15971.459   -15971.459   -16061.229   -16061.229    347.41556    347.41556     36875.12     36875.12   -312.99156   -312.99156 
Loop time of 140.843 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.613 ns/day, 39.123 hours/ns, 7.100 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.62     | 140.62     | 140.62     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085387   | 0.085387   | 0.085387   |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.12876    | 0.12876    | 0.12876    |   0.0 |  0.09
Other   |            | 0.0119     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105567 ave 105567 max 105567 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211134 ave 211134 max 211134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211134
Ave neighs/atom = 105.567
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 = 325.657015693567, Press = -407.190894052359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15971.459   -15971.459   -16061.229   -16061.229    347.41556    347.41556     36875.12     36875.12   -312.99156   -312.99156 
    6000   -15973.449   -15973.449   -16066.241   -16066.241    359.11302    359.11302    36890.418    36890.418   -1750.6759   -1750.6759 
Loop time of 137.93 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.626 ns/day, 38.314 hours/ns, 7.250 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.69     | 137.69     | 137.69     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085236   | 0.085236   | 0.085236   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14194    | 0.14194    | 0.14194    |   0.0 |  0.10
Other   |            | 0.01181    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105693 ave 105693 max 105693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211386 ave 211386 max 211386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211386
Ave neighs/atom = 105.693
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 = 333.265466378117, Press = -16.959000239154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15973.449   -15973.449   -16066.241   -16066.241    359.11302    359.11302    36890.418    36890.418   -1750.6759   -1750.6759 
    7000   -15975.954   -15975.954   -16056.739   -16056.739    312.64446    312.64446    36802.709    36802.709    3527.5025    3527.5025 
Loop time of 159.609 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.336 hours/ns, 6.265 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.28     | 159.28     | 159.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045311   | 0.045311   | 0.045311   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26991    | 0.26991    | 0.26991    |   0.0 |  0.17
Other   |            | 0.01172    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105749 ave 105749 max 105749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211498 ave 211498 max 211498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211498
Ave neighs/atom = 105.749
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 = 333.619658088271, Press = 34.8889220982943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15975.954   -15975.954   -16056.739   -16056.739    312.64446    312.64446    36802.709    36802.709    3527.5025    3527.5025 
    8000   -15971.159   -15971.159    -16061.59    -16061.59    349.97664    349.97664    36907.502    36907.502    -2026.088    -2026.088 
Loop time of 164.075 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.527 ns/day, 45.576 hours/ns, 6.095 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.63     | 163.63     | 163.63     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12057    | 0.12057    | 0.12057    |   0.0 |  0.07
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31217    | 0.31217    | 0.31217    |   0.0 |  0.19
Other   |            | 0.01164    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105974 ave 105974 max 105974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211948 ave 211948 max 211948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211948
Ave neighs/atom = 105.974
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 = 333.171100107916, Press = -16.1927553831671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15971.159   -15971.159    -16061.59    -16061.59    349.97664    349.97664    36907.502    36907.502    -2026.088    -2026.088 
    9000   -15978.349   -15978.349   -16062.026   -16062.026    323.83743    323.83743    36866.524    36866.524   -315.58418   -315.58418 
Loop time of 142.493 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.581 hours/ns, 7.018 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.29     | 142.29     | 142.29     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045181   | 0.045181   | 0.045181   |   0.0 |  0.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.11
Other   |            | 0.0116     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105523 ave 105523 max 105523 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211046 ave 211046 max 211046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211046
Ave neighs/atom = 105.523
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 = 332.616685114349, Press = -1.93428994618169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15978.349   -15978.349   -16062.026   -16062.026    323.83743    323.83743    36866.524    36866.524   -315.58418   -315.58418 
   10000   -15973.565   -15973.565    -16056.67    -16056.67    321.62441    321.62441    36850.177    36850.177    1142.8982    1142.8982 
Loop time of 127.376 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.678 ns/day, 35.382 hours/ns, 7.851 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    | 127.14     | 127.14     | 127.14     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065156   | 0.065156   | 0.065156   |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.16148    | 0.16148    | 0.16148    |   0.0 |  0.13
Other   |            | 0.01162    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105852 ave 105852 max 105852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211704 ave 211704 max 211704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211704
Ave neighs/atom = 105.852
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 = 331.850095118204, Press = 9.93529597440815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15973.565   -15973.565    -16056.67    -16056.67    321.62441    321.62441    36850.177    36850.177    1142.8982    1142.8982 
   11000   -15973.749   -15973.749   -16058.488   -16058.488    327.94969    327.94969    36823.983    36823.983    2431.7975    2431.7975 
Loop time of 141.369 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.611 ns/day, 39.269 hours/ns, 7.074 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.96     | 140.96     | 140.96     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085128   | 0.085128   | 0.085128   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31373    | 0.31373    | 0.31373    |   0.0 |  0.22
Other   |            | 0.01181    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105740 ave 105740 max 105740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211480 ave 211480 max 211480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211480
Ave neighs/atom = 105.74
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 = 332.240269851442, Press = -4.32439018797479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15973.749   -15973.749   -16058.488   -16058.488    327.94969    327.94969    36823.983    36823.983    2431.7975    2431.7975 
   12000    -15971.94    -15971.94   -16056.946   -16056.946    328.98104    328.98104    36914.844    36914.844    -2211.307    -2211.307 
Loop time of 142.279 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.607 ns/day, 39.522 hours/ns, 7.028 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.96     | 141.96     | 141.96     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064971   | 0.064971   | 0.064971   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17345    | 0.17345    | 0.17345    |   0.0 |  0.12
Other   |            | 0.0818     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106017 ave 106017 max 106017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212034 ave 212034 max 212034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212034
Ave neighs/atom = 106.017
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 = 332.641318298673, Press = -2.34172527202853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15971.94    -15971.94   -16056.946   -16056.946    328.98104    328.98104    36914.844    36914.844    -2211.307    -2211.307 
   13000   -15973.193   -15973.193   -16060.458   -16060.458    337.72455    337.72455    36829.172    36829.172    1987.0615    1987.0615 
Loop time of 138.815 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.560 hours/ns, 7.204 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    | 138.48     | 138.48     | 138.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074846   | 0.074846   | 0.074846   |   0.0 |  0.05
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.2238     | 0.2238     | 0.2238     |   0.0 |  0.16
Other   |            | 0.0319     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105366 ave 105366 max 105366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210732 ave 210732 max 210732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210732
Ave neighs/atom = 105.366
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 = 332.982060465257, Press = 7.03343608502718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15973.193   -15973.193   -16060.458   -16060.458    337.72455    337.72455    36829.172    36829.172    1987.0615    1987.0615 
   14000   -15973.364   -15973.364   -16058.012   -16058.012    327.59682    327.59682    36827.396    36827.396    2455.8981    2455.8981 
Loop time of 130.416 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.662 ns/day, 36.227 hours/ns, 7.668 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    | 130.1      | 130.1      | 130.1      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064708   | 0.064708   | 0.064708   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24338    | 0.24338    | 0.24338    |   0.0 |  0.19
Other   |            | 0.01178    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105926 ave 105926 max 105926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211852 ave 211852 max 211852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211852
Ave neighs/atom = 105.926
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 = 332.959625928945, Press = -0.536595161302414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15973.364   -15973.364   -16058.012   -16058.012    327.59682    327.59682    36827.396    36827.396    2455.8981    2455.8981 
   15000   -15975.179   -15975.179   -16061.514   -16061.514    334.12782    334.12782    36919.398    36919.398   -2655.3783   -2655.3783 
Loop time of 142.434 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.607 ns/day, 39.565 hours/ns, 7.021 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.04     | 142.04     | 142.04     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075471   | 0.075471   | 0.075471   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29134    | 0.29134    | 0.29134    |   0.0 |  0.20
Other   |            | 0.03202    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106074 ave 106074 max 106074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212148 ave 212148 max 212148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212148
Ave neighs/atom = 106.074
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 = 332.744925720362, Press = -3.30214977373319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15975.179   -15975.179   -16061.514   -16061.514    334.12782    334.12782    36919.398    36919.398   -2655.3783   -2655.3783 
   16000   -15970.633   -15970.633   -16058.586   -16058.586    340.38573    340.38573    36840.101    36840.101    1734.2802    1734.2802 
Loop time of 135.395 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.638 ns/day, 37.610 hours/ns, 7.386 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.05     | 135.05     | 135.05     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065245   | 0.065245   | 0.065245   |   0.0 |  0.05
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22949    | 0.22949    | 0.22949    |   0.0 |  0.17
Other   |            | 0.05173    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105375 ave 105375 max 105375 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210750 ave 210750 max 210750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210750
Ave neighs/atom = 105.375
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 = 332.807600256632, Press = 3.51542149276928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15970.633   -15970.633   -16058.586   -16058.586    340.38573    340.38573    36840.101    36840.101    1734.2802    1734.2802 
   17000    -15970.34    -15970.34   -16057.326   -16057.326    336.64519    336.64519    36873.096    36873.096   -82.108103   -82.108103 
Loop time of 125.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.690 ns/day, 34.799 hours/ns, 7.982 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.99     | 124.99     | 124.99     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085135   | 0.085135   | 0.085135   |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.19066    | 0.19066    | 0.19066    |   0.0 |  0.15
Other   |            | 0.01161    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105794 ave 105794 max 105794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211588 ave 211588 max 211588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211588
Ave neighs/atom = 105.794
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 = 332.833157092457, Press = 1.15433389390074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -15970.34    -15970.34   -16057.326   -16057.326    336.64519    336.64519    36873.096    36873.096   -82.108103   -82.108103 
   18000    -15973.61    -15973.61   -16058.801   -16058.801    329.69636    329.69636    36912.225    36912.225    -2119.486    -2119.486 
Loop time of 118.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.730 ns/day, 32.859 hours/ns, 8.454 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.1      | 118.1      | 118.1      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044953   | 0.044953   | 0.044953   |   0.0 |  0.04
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13096    | 0.13096    | 0.13096    |   0.0 |  0.11
Other   |            | 0.01174    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105664 ave 105664 max 105664 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211328 ave 211328 max 211328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211328
Ave neighs/atom = 105.664
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 = 332.89758211547, Press = 0.252517119323812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -15973.61    -15973.61   -16058.801   -16058.801    329.69636    329.69636    36912.225    36912.225    -2119.486    -2119.486 
   19000   -15973.497   -15973.497   -16063.196   -16063.196    347.14405    347.14405     36826.54     36826.54    2061.8961    2061.8961 
Loop time of 118.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.728 ns/day, 32.986 hours/ns, 8.421 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.3      | 118.3      | 118.3      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.105      | 0.105      | 0.105      |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29072    | 0.29072    | 0.29072    |   0.0 |  0.24
Other   |            | 0.05172    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105444 ave 105444 max 105444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210888 ave 210888 max 210888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210888
Ave neighs/atom = 105.444
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 = 333.14497889273, Press = 1.55529320679212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15973.497   -15973.497   -16063.196   -16063.196    347.14405    347.14405     36826.54     36826.54    2061.8961    2061.8961 
   20000   -15974.102   -15974.102   -16053.913   -16053.913    308.87793    308.87793    36897.154    36897.154   -1084.8583   -1084.8583 
Loop time of 114.689 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.753 ns/day, 31.858 hours/ns, 8.719 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.46     | 114.46     | 114.46     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024831   | 0.024831   | 0.024831   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16936    | 0.16936    | 0.16936    |   0.0 |  0.15
Other   |            | 0.03157    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106108 ave 106108 max 106108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212216 ave 212216 max 212216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212216
Ave neighs/atom = 106.108
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 = 332.950677917487, Press = -0.540583407083078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15974.102   -15974.102   -16053.913   -16053.913    308.87793    308.87793    36897.154    36897.154   -1084.8583   -1084.8583 
   21000   -15973.314   -15973.314   -16058.613   -16058.613    330.11346    330.11346    36889.063    36889.063   -976.78052   -976.78052 
Loop time of 116.948 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.739 ns/day, 32.485 hours/ns, 8.551 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.64     | 116.64     | 116.64     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045057   | 0.045057   | 0.045057   |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.25195    | 0.25195    | 0.25195    |   0.0 |  0.22
Other   |            | 0.01158    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105412 ave 105412 max 105412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210824 ave 210824 max 210824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210824
Ave neighs/atom = 105.412
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 = 332.868006236843, Press = 0.208663800201249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15973.314   -15973.314   -16058.613   -16058.613    330.11346    330.11346    36889.063    36889.063   -976.78052   -976.78052 
   22000   -15973.525   -15973.525   -16060.374   -16060.374    336.11409    336.11409     36809.53     36809.53     2942.651     2942.651 
Loop time of 126.615 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.682 ns/day, 35.171 hours/ns, 7.898 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.3      | 126.3      | 126.3      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044756   | 0.044756   | 0.044756   |   0.0 |  0.04
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26074    | 0.26074    | 0.26074    |   0.0 |  0.21
Other   |            | 0.01153    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105415 ave 105415 max 105415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  210830 ave 210830 max 210830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210830
Ave neighs/atom = 105.415
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 = 332.91778697934, Press = 1.4044704720746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15973.525   -15973.525   -16060.374   -16060.374    336.11409    336.11409     36809.53     36809.53     2942.651     2942.651 
   23000   -15975.368   -15975.368   -16064.947   -16064.947     346.6787     346.6787    36849.371    36849.371    525.65608    525.65608 
Loop time of 122.207 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.707 ns/day, 33.946 hours/ns, 8.183 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.9      | 121.9      | 121.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044584   | 0.044584   | 0.044584   |   0.0 |  0.04
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.25071    | 0.25071    | 0.25071    |   0.0 |  0.21
Other   |            | 0.01154    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106010 ave 106010 max 106010 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212020 ave 212020 max 212020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212020
Ave neighs/atom = 106.01
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 = 333.038896485296, Press = -4.52417806146233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15975.368   -15975.368   -16064.947   -16064.947     346.6787     346.6787    36849.371    36849.371    525.65608    525.65608 
   24000    -15964.58    -15964.58   -16053.808   -16053.808    345.31872    345.31872    36924.415    36924.415   -2097.9682   -2097.9682 
Loop time of 122.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.705 ns/day, 34.064 hours/ns, 8.155 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.32     | 122.32     | 122.32     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065049   | 0.065049   | 0.065049   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23166    | 0.23166    | 0.23166    |   0.0 |  0.19
Other   |            | 0.01156    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105905 ave 105905 max 105905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211810 ave 211810 max 211810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211810
Ave neighs/atom = 105.905
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
36868.9302551439

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0