# 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 3.5199999883770943*${_u_distance}
variable latticeconst_converted equal 3.5199999883770943*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998837709
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_333792531460_000-files/b'library.Ni_etesami.meam' Ni ./SM_333792531460_000-files/b'Ni_etesami.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2075679625    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2075679625*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2075679625 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.208    43614.208      4217.43      4217.43 
    1000   -17442.497   -17442.497   -17623.355   -17623.355    349.88251    349.88251      44211.9      44211.9   -983.54528   -983.54528 
Loop time of 170.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.255 hours/ns, 5.878 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.56     | 169.56     | 169.56     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099164   | 0.099164   | 0.099164   |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.41433    | 0.41433    | 0.41433    |   0.0 |  0.24
Other   |            | 0.03979    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17442.497   -17442.497   -17623.355   -17623.355    349.88251    349.88251      44211.9      44211.9   -983.54528   -983.54528 
    2000   -17454.853   -17454.853    -17624.94    -17624.94    329.04539    329.04539     44210.82     44210.82   -1159.3929   -1159.3929 
Loop time of 169.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.135 hours/ns, 5.893 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.23     | 169.23     | 169.23     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059382   | 0.059382   | 0.059382   |   0.0 |  0.03
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37819    | 0.37819    | 0.37819    |   0.0 |  0.22
Other   |            | 0.02011    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157558 ave 157558 max 157558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315116 ave 315116 max 315116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315116
Ave neighs/atom = 78.779
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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.853   -17454.853    -17624.94    -17624.94    329.04539    329.04539     44210.82     44210.82   -1159.3929   -1159.3929 
    3000    -17452.75    -17452.75   -17626.064   -17626.064    335.28795    335.28795    44178.664    44178.664    79.059308    79.059308 
Loop time of 170.925 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.479 hours/ns, 5.851 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.43     | 170.43     | 170.43     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079893   | 0.079893   | 0.079893   |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37937    | 0.37937    | 0.37937    |   0.0 |  0.22
Other   |            | 0.04015    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157419 ave 157419 max 157419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314838 ave 314838 max 314838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314838
Ave neighs/atom = 78.7095
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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -17452.75    -17452.75   -17626.064   -17626.064    335.28795    335.28795    44178.664    44178.664    79.059308    79.059308 
    4000   -17450.317   -17450.317   -17625.812   -17625.812     339.5061     339.5061    44165.606    44165.606    680.76801    680.76801 
Loop time of 168.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.514 ns/day, 46.707 hours/ns, 5.947 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.54     | 167.54     | 167.54     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079747   | 0.079747   | 0.079747   |   0.0 |  0.05
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.40383    | 0.40383    | 0.40383    |   0.0 |  0.24
Other   |            | 0.1201     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157494 ave 157494 max 157494 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314988 ave 314988 max 314988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314988
Ave neighs/atom = 78.747
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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17450.317   -17450.317   -17625.812   -17625.812     339.5061     339.5061    44165.606    44165.606    680.76801    680.76801 
    5000   -17454.472   -17454.472   -17625.756   -17625.756     331.3591     331.3591    44207.832    44207.832   -1161.9899   -1161.9899 
Loop time of 170.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.308 hours/ns, 5.872 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.75     | 169.75     | 169.75     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10982    | 0.10982    | 0.10982    |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40752    | 0.40752    | 0.40752    |   0.0 |  0.24
Other   |            | 0.04025    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157441 ave 157441 max 157441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314882 ave 314882 max 314882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314882
Ave neighs/atom = 78.7205
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 = 334.274630176355, Press = -464.24192813354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17454.472   -17454.472   -17625.756   -17625.756     331.3591     331.3591    44207.832    44207.832   -1161.9899   -1161.9899 
    6000   -17448.875   -17448.875   -17621.029   -17621.029    333.04259    333.04259     44230.04     44230.04   -1611.1608   -1611.1608 
Loop time of 162.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.531 ns/day, 45.236 hours/ns, 6.141 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.2      | 162.2      | 162.2      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13988    | 0.13988    | 0.13988    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43344    | 0.43344    | 0.43344    |   0.0 |  0.27
Other   |            | 0.0801     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157496 ave 157496 max 157496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314992 ave 314992 max 314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748
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 = 332.653857857481, Press = 15.5957686867272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17448.875   -17448.875   -17621.029   -17621.029    333.04259    333.04259     44230.04     44230.04   -1611.1608   -1611.1608 
    7000     -17455.4     -17455.4   -17626.908   -17626.908    331.79456    331.79456    44148.233    44148.233    1279.3839    1279.3839 
Loop time of 160.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.539 ns/day, 44.544 hours/ns, 6.236 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.93     | 159.93     | 159.93     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13988    | 0.13988    | 0.13988    |   0.0 |  0.09
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24541    | 0.24541    | 0.24541    |   0.0 |  0.15
Other   |            | 0.04015    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157443 ave 157443 max 157443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314886 ave 314886 max 314886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314886
Ave neighs/atom = 78.7215
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 = 332.994112288217, Press = 26.7053887987903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -17455.4     -17455.4   -17626.908   -17626.908    331.79456    331.79456    44148.233    44148.233    1279.3839    1279.3839 
    8000   -17451.131   -17451.131   -17622.705   -17622.705    331.92122    331.92122    44136.743    44136.743    2182.5368    2182.5368 
Loop time of 153.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.722 hours/ns, 6.502 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.37     | 153.37     | 153.37     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099381   | 0.099381   | 0.099381   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31288    | 0.31288    | 0.31288    |   0.0 |  0.20
Other   |            | 0.01982    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157492 ave 157492 max 157492 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314984 ave 314984 max 314984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314984
Ave neighs/atom = 78.746
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 = 332.954615655037, Press = -9.09519045720384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.131   -17451.131   -17622.705   -17622.705    331.92122    331.92122    44136.743    44136.743    2182.5368    2182.5368 
    9000   -17452.176   -17452.176   -17624.723   -17624.723    333.80415    333.80415     44202.57     44202.57    -802.6118    -802.6118 
Loop time of 155.348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.556 ns/day, 43.152 hours/ns, 6.437 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.77     | 154.77     | 154.77     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13993    | 0.13993    | 0.13993    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40219    | 0.40219    | 0.40219    |   0.0 |  0.26
Other   |            | 0.03989    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157622 ave 157622 max 157622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315244 ave 315244 max 315244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315244
Ave neighs/atom = 78.811
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 = 332.782204061711, Press = -12.281209299917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17452.176   -17452.176   -17624.723   -17624.723    333.80415    333.80415     44202.57     44202.57    -802.6118    -802.6118 
   10000   -17454.958   -17454.958   -17624.035   -17624.035    327.09019    327.09019    44209.855    44209.855   -1103.0945   -1103.0945 
Loop time of 155.392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.556 ns/day, 43.164 hours/ns, 6.435 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    | 154.87     | 154.87     | 154.87     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059467   | 0.059467   | 0.059467   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39964    | 0.39964    | 0.39964    |   0.0 |  0.26
Other   |            | 0.05991    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157497 ave 157497 max 157497 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314994 ave 314994 max 314994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314994
Ave neighs/atom = 78.7485
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 = 333.163198645239, Press = -0.762094488051797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.958   -17454.958   -17624.035   -17624.035    327.09019    327.09019    44209.855    44209.855   -1103.0945   -1103.0945 
   11000   -17451.653   -17451.653   -17623.679   -17623.679    332.79622    332.79622    44184.746    44184.746    -16.42215    -16.42215 
Loop time of 152.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.258 hours/ns, 6.573 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.7      | 151.7      | 151.7      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059586   | 0.059586   | 0.059586   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34955    | 0.34955    | 0.34955    |   0.0 |  0.23
Other   |            | 0.01986    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157462 ave 157462 max 157462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314924 ave 314924 max 314924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314924
Ave neighs/atom = 78.731
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 = 333.166020604074, Press = 5.3254566002967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17451.653   -17451.653   -17623.679   -17623.679    332.79622    332.79622    44184.746    44184.746    -16.42215    -16.42215 
   12000   -17457.988   -17457.988   -17626.398   -17626.398    325.80103    325.80103     44130.55     44130.55     1830.643     1830.643 
Loop time of 156.216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.393 hours/ns, 6.401 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.77     | 155.77     | 155.77     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060019   | 0.060019   | 0.060019   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3272     | 0.3272     | 0.3272     |   0.0 |  0.21
Other   |            | 0.06026    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157471 ave 157471 max 157471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314942 ave 314942 max 314942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314942
Ave neighs/atom = 78.7355
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 = 332.806830451175, Press = 0.821400012531575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17457.988   -17457.988   -17626.398   -17626.398    325.80103    325.80103     44130.55     44130.55     1830.643     1830.643 
   13000   -17451.178   -17451.178   -17622.959   -17622.959    332.32238    332.32238    44180.046    44180.046    332.70154    332.70154 
Loop time of 154.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.906 hours/ns, 6.474 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.06     | 154.06     | 154.06     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039247   | 0.039247   | 0.039247   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34393    | 0.34393    | 0.34393    |   0.0 |  0.22
Other   |            | 0.01992    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157501 ave 157501 max 157501 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315002 ave 315002 max 315002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315002
Ave neighs/atom = 78.7505
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 = 332.673973320171, Press = -7.87137582043497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17451.178   -17451.178   -17622.959   -17622.959    332.32238    332.32238    44180.046    44180.046    332.70154    332.70154 
   14000   -17452.779   -17452.779   -17622.732   -17622.732    328.78588    328.78588    44244.326    44244.326   -2423.4793   -2423.4793 
Loop time of 153.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.578 hours/ns, 6.524 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.72     | 152.72     | 152.72     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15426    | 0.15426    | 0.15426    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3833     | 0.3833     | 0.3833     |   0.0 |  0.25
Other   |            | 0.01998    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157430 ave 157430 max 157430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314860 ave 314860 max 314860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314860
Ave neighs/atom = 78.715
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 = 332.616247996903, Press = -2.57599132911349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17452.779   -17452.779   -17622.732   -17622.732    328.78588    328.78588    44244.326    44244.326   -2423.4793   -2423.4793 
   15000   -17454.441   -17454.441   -17627.885   -17627.885    335.53856    335.53856    44183.729    44183.729   -294.20766   -294.20766 
Loop time of 152.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.230 hours/ns, 6.578 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.46     | 151.46     | 151.46     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.08
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42575    | 0.42575    | 0.42575    |   0.0 |  0.28
Other   |            | 0.02042    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157449 ave 157449 max 157449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314898 ave 314898 max 314898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314898
Ave neighs/atom = 78.7245
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 = 332.730505975911, Press = 6.9358420874234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17454.441   -17454.441   -17627.885   -17627.885    335.53856    335.53856    44183.729    44183.729   -294.20766   -294.20766 
   16000   -17451.526   -17451.526   -17624.934   -17624.934    335.46932    335.46932    44134.404    44134.404    2077.0029    2077.0029 
Loop time of 154.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 43.017 hours/ns, 6.457 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.44     | 154.44     | 154.44     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039551   | 0.039551   | 0.039551   |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34345    | 0.34345    | 0.34345    |   0.0 |  0.22
Other   |            | 0.03977    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157456 ave 157456 max 157456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314912 ave 314912 max 314912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314912
Ave neighs/atom = 78.728
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 = 332.762132954379, Press = -0.446263409358569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17451.526   -17451.526   -17624.934   -17624.934    335.46932    335.46932    44134.404    44134.404    2077.0029    2077.0029 
   17000    -17455.78    -17455.78   -17626.819   -17626.819    330.88651    330.88651    44176.065    44176.065    20.332456    20.332456 
Loop time of 155.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.554 ns/day, 43.328 hours/ns, 6.411 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.33     | 155.33     | 155.33     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10495    | 0.10495    | 0.10495    |   0.0 |  0.07
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.49367    | 0.49367    | 0.49367    |   0.0 |  0.32
Other   |            | 0.05641    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157528 ave 157528 max 157528 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315056 ave 315056 max 315056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315056
Ave neighs/atom = 78.764
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 = 332.782554831253, Press = -4.15288685397114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17455.78    -17455.78   -17626.819   -17626.819    330.88651    330.88651    44176.065    44176.065    20.332456    20.332456 
   18000   -17449.888   -17449.888    -17624.27    -17624.27     337.3542     337.3542    44218.897    44218.897    -1473.447    -1473.447 
Loop time of 158.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.546 ns/day, 43.969 hours/ns, 6.318 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.75     | 157.75     | 157.75     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1202     | 0.1202     | 0.1202     |   0.0 |  0.08
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.39738    | 0.39738    | 0.39738    |   0.0 |  0.25
Other   |            | 0.01988    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157458 ave 157458 max 157458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314916 ave 314916 max 314916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314916
Ave neighs/atom = 78.729
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 = 332.75483742416, Press = -0.986546502205591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17449.888   -17449.888    -17624.27    -17624.27     337.3542     337.3542    44218.897    44218.897    -1473.447    -1473.447 
   19000    -17453.19    -17453.19   -17626.567   -17626.567    335.40954    335.40954    44180.085    44180.085   -66.925933   -66.925933 
Loop time of 156.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.371 hours/ns, 6.405 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.61     | 155.61     | 155.61     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17987    | 0.17987    | 0.17987    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30605    | 0.30605    | 0.30605    |   0.0 |  0.20
Other   |            | 0.03988    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157498 ave 157498 max 157498 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314996 ave 314996 max 314996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314996
Ave neighs/atom = 78.749
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 = 332.800306890875, Press = 2.29260620035766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17453.19    -17453.19   -17626.567   -17626.567    335.40954    335.40954    44180.085    44180.085   -66.925933   -66.925933 
   20000   -17449.623   -17449.623   -17624.434   -17624.434    338.18381    338.18381    44098.579    44098.579    3566.0483    3566.0483 
Loop time of 143.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.881 hours/ns, 6.965 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    | 143.02     | 143.02     | 143.02     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12013    | 0.12013    | 0.12013    |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37478    | 0.37478    | 0.37478    |   0.0 |  0.26
Other   |            | 0.05978    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157432 ave 157432 max 157432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314864 ave 314864 max 314864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314864
Ave neighs/atom = 78.716
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 = 332.782403716848, Press = -0.347485257379457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17449.623   -17449.623   -17624.434   -17624.434    338.18381    338.18381    44098.579    44098.579    3566.0483    3566.0483 
   21000   -17456.162   -17456.162   -17626.916   -17626.916    330.33562    330.33562    44183.393    44183.393   -234.38825   -234.38825 
Loop time of 143.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.882 hours/ns, 6.965 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.1      | 143.1      | 143.1      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078065   | 0.078065   | 0.078065   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37323    | 0.37323    | 0.37323    |   0.0 |  0.26
Other   |            | 0.02       |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157571 ave 157571 max 157571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315142 ave 315142 max 315142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315142
Ave neighs/atom = 78.7855
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 = 332.810442882153, Press = -6.43231682762305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17456.162   -17456.162   -17626.916   -17626.916    330.33562    330.33562    44183.393    44183.393   -234.38825   -234.38825 
   22000   -17451.306   -17451.306   -17622.115   -17622.115    330.44221    330.44221    44239.803    44239.803   -2061.4457   -2061.4457 
Loop time of 140.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.932 hours/ns, 7.135 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.68     | 139.68     | 139.68     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35435    | 0.35435    | 0.35435    |   0.0 |  0.25
Other   |            | 0.02005    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157510 ave 157510 max 157510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315020 ave 315020 max 315020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315020
Ave neighs/atom = 78.755
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 = 332.834071618635, Press = -0.581533948476721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17451.306   -17451.306   -17622.115   -17622.115    330.44221    330.44221    44239.803    44239.803   -2061.4457   -2061.4457 
   23000   -17454.052   -17454.052    -17624.88    -17624.88    330.47974    330.47974    44182.201    44182.201   -108.09852   -108.09852 
Loop time of 137.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.094 hours/ns, 7.292 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.58     | 136.58     | 136.58     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14989    | 0.14989    | 0.14989    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38638    | 0.38638    | 0.38638    |   0.0 |  0.28
Other   |            | 0.01981    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157419 ave 157419 max 157419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314838 ave 314838 max 314838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314838
Ave neighs/atom = 78.7095
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 = 332.862194944593, Press = 3.25269336310909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17454.052   -17454.052    -17624.88    -17624.88    330.47974    330.47974    44182.201    44182.201   -108.09852   -108.09852 
   24000   -17447.819   -17447.819   -17621.376   -17621.376    335.75687    335.75687    44155.224    44155.224    1562.8259    1562.8259 
Loop time of 132.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.762 hours/ns, 7.556 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.02     | 132.02     | 132.02     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060261   | 0.060261   | 0.060261   |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.22195    | 0.22195    | 0.22195    |   0.0 |  0.17
Other   |            | 0.03986    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157481 ave 157481 max 157481 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314962 ave 314962 max 314962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314962
Ave neighs/atom = 78.7405
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 = 332.896892172181, Press = 0.466231784494271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17447.819   -17447.819   -17621.376   -17621.376    335.75687    335.75687    44155.224    44155.224    1562.8259    1562.8259 
   25000   -17453.403   -17453.403   -17624.589   -17624.589      331.172      331.172    44175.497    44175.497       233.19       233.19 
Loop time of 122.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.155 hours/ns, 8.133 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.47     | 122.47     | 122.47     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34538    | 0.34538    | 0.34538    |   0.0 |  0.28
Other   |            | 0.01987    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157556 ave 157556 max 157556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315112 ave 315112 max 315112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315112
Ave neighs/atom = 78.778
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 = 332.996265446955, Press = -1.64865578319727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17453.403   -17453.403   -17624.589   -17624.589      331.172      331.172    44175.497    44175.497       233.19       233.19 
   26000    -17448.49    -17448.49   -17623.716   -17623.716    338.98625    338.98625    44207.233    44207.233   -806.03124   -806.03124 
Loop time of 119.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.134 hours/ns, 8.384 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.9      | 118.9      | 118.9      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080098   | 0.080098   | 0.080098   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2589     | 0.2589     | 0.2589     |   0.0 |  0.22
Other   |            | 0.04073    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157480 ave 157480 max 157480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314960 ave 314960 max 314960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314960
Ave neighs/atom = 78.74
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 = 333.063201646564, Press = -0.703057882114395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17448.49    -17448.49   -17623.716   -17623.716    338.98625    338.98625    44207.233    44207.233   -806.03124   -806.03124 
   27000   -17453.457   -17453.457   -17624.113   -17624.113    330.14624    330.14624    44186.556    44186.556   -69.482551   -69.482551 
Loop time of 117.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.765 hours/ns, 8.478 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.53     | 117.53     | 117.53     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039517   | 0.039517   | 0.039517   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3437     | 0.3437     | 0.3437     |   0.0 |  0.29
Other   |            | 0.04       |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157429 ave 157429 max 157429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314858 ave 314858 max 314858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314858
Ave neighs/atom = 78.7145
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
44183.7634627651

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0