# 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 3.390116661787033*${_u_distance}
variable latticeconst_converted equal 3.390116661787033*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.39011666178703
Lattice spacing in x,y,z = 3.39012 3.39012 3.39012
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.9012 33.9012 33.9012)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000255108 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 38962.2412051832    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38962.2412051832/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38962.2412051832/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 38962.2412051832/(1*1*${_u_distance})
variable      V0_metal equal 38962.2412051832/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 38962.2412051832*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 38962.2412051832 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -71165.535   -71165.535   -71241.282   -71241.282       293.15       293.15    38962.241    38962.241    2075.7977    2075.7977 
    1000   -72563.003   -72563.003   -72641.486   -72641.486    303.73447    303.73447    38639.904    38639.904   -3632.6061   -3632.6061 
Loop time of 30.6325 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.821 ns/day, 8.509 hours/ns, 32.645 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.661     | 29.661     | 29.661     |   0.0 | 96.83
Neigh   | 0.54862    | 0.54862    | 0.54862    |   0.0 |  1.79
Comm    | 0.13491    | 0.13491    | 0.13491    |   0.0 |  0.44
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2072     | 0.2072     | 0.2072     |   0.0 |  0.68
Other   |            | 0.08065    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19801 ave 19801 max 19801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7561e+06 ave 3.7561e+06 max 3.7561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3756102
Ave neighs/atom = 1878.05
Neighbor list builds = 4
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -72563.003   -72563.003   -72641.486   -72641.486    303.73447    303.73447    38639.904    38639.904   -3632.6061   -3632.6061 
    2000    -72566.17    -72566.17   -72643.653   -72643.653    299.86634    299.86634    38635.267    38635.267   -2373.3176   -2373.3176 
Loop time of 29.9115 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.889 ns/day, 8.309 hours/ns, 33.432 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.524     | 29.524     | 29.524     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24076    | 0.24076    | 0.24076    |   0.0 |  0.80
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.10681    | 0.10681    | 0.10681    |   0.0 |  0.36
Other   |            | 0.03996    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19810 ave 19810 max 19810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76031e+06 ave 3.76031e+06 max 3.76031e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760306
Ave neighs/atom = 1880.15
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -72566.17    -72566.17   -72643.653   -72643.653    299.86634    299.86634    38635.267    38635.267   -2373.3176   -2373.3176 
    3000   -72573.726   -72573.726   -72649.791   -72649.791    294.37685    294.37685    38615.127    38615.127    9037.3141    9037.3141 
Loop time of 27.4928 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.143 ns/day, 7.637 hours/ns, 36.373 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.056     | 27.056     | 27.056     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18995    | 0.18995    | 0.18995    |   0.0 |  0.69
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.14659    | 0.14659    | 0.14659    |   0.0 |  0.53
Other   |            | 0.09978    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19778 ave 19778 max 19778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7621e+06 ave 3.7621e+06 max 3.7621e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3762100
Ave neighs/atom = 1881.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -72573.726   -72573.726   -72649.791   -72649.791    294.37685    294.37685    38615.127    38615.127    9037.3141    9037.3141 
    4000   -72570.617   -72570.617   -72643.916   -72643.916    283.67393    283.67393    38624.231    38624.231    5041.5351    5041.5351 
Loop time of 28.7216 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.008 ns/day, 7.978 hours/ns, 34.817 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.342     | 28.342     | 28.342     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16925    | 0.16925    | 0.16925    |   0.0 |  0.59
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.17077    | 0.17077    | 0.17077    |   0.0 |  0.59
Other   |            | 0.03967    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19814 ave 19814 max 19814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76282e+06 ave 3.76282e+06 max 3.76282e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3762820
Ave neighs/atom = 1881.41
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -72570.617   -72570.617   -72643.916   -72643.916    283.67393    283.67393    38624.231    38624.231    5041.5351    5041.5351 
    5000   -72574.711   -72574.711   -72648.644   -72648.644    286.12885    286.12885     38634.74     38634.74   -3465.4709   -3465.4709 
Loop time of 26.7159 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.234 ns/day, 7.421 hours/ns, 37.431 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.233     | 26.233     | 26.233     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2801     | 0.2801     | 0.2801     |   0.0 |  1.05
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16279    | 0.16279    | 0.16279    |   0.0 |  0.61
Other   |            | 0.03964    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19826 ave 19826 max 19826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76191e+06 ave 3.76191e+06 max 3.76191e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761906
Ave neighs/atom = 1880.95
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 = 281.185481089574, Press = 72.5214321303821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -72574.711   -72574.711   -72648.644   -72648.644    286.12885    286.12885     38634.74     38634.74   -3465.4709   -3465.4709 
    6000   -72567.302   -72567.302   -72640.775   -72640.775    284.34804    284.34804    38658.478    38658.478   -15627.463   -15627.463 
Loop time of 30.5608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.827 ns/day, 8.489 hours/ns, 32.722 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.202     | 30.202     | 30.202     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22983    | 0.22983    | 0.22983    |   0.0 |  0.75
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1094     | 0.1094     | 0.1094     |   0.0 |  0.36
Other   |            | 0.01983    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19847 ave 19847 max 19847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76085e+06 ave 3.76085e+06 max 3.76085e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760848
Ave neighs/atom = 1880.42
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 = 291.771319153556, Press = -46.9530609182267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -72567.302   -72567.302   -72640.775   -72640.775    284.34804    284.34804    38658.478    38658.478   -15627.463   -15627.463 
    7000   -72572.974   -72572.974   -72645.964   -72645.964    282.47984    282.47984    38637.698    38637.698   -3452.6472   -3452.6472 
Loop time of 35.7021 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.420 ns/day, 9.917 hours/ns, 28.010 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.294     | 35.294     | 35.294     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18991    | 0.18991    | 0.18991    |   0.0 |  0.53
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.19842    | 0.19842    | 0.19842    |   0.0 |  0.56
Other   |            | 0.0197     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19824 ave 19824 max 19824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75894e+06 ave 3.75894e+06 max 3.75894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758936
Ave neighs/atom = 1879.47
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 = 292.325489456819, Press = 17.9821215648569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -72572.974   -72572.974   -72645.964   -72645.964    282.47984    282.47984    38637.698    38637.698   -3452.6472   -3452.6472 
    8000   -72569.289   -72569.289   -72645.034   -72645.034    293.14083    293.14083    38622.521    38622.521    5869.3371    5869.3371 
Loop time of 35.6823 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.421 ns/day, 9.912 hours/ns, 28.025 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.282     | 35.282     | 35.282     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19184    | 0.19184    | 0.19184    |   0.0 |  0.54
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16845    | 0.16845    | 0.16845    |   0.0 |  0.47
Other   |            | 0.03993    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19811 ave 19811 max 19811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76034e+06 ave 3.76034e+06 max 3.76034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760342
Ave neighs/atom = 1880.17
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 = 292.88704096308, Press = 16.957748434772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -72569.289   -72569.289   -72645.034   -72645.034    293.14083    293.14083    38622.521    38622.521    5869.3371    5869.3371 
    9000    -72569.91    -72569.91   -72645.519   -72645.519    292.61331    292.61331    38633.186    38633.186   -631.83096   -631.83096 
Loop time of 41.1065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.102 ns/day, 11.418 hours/ns, 24.327 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    | 40.696     | 40.696     | 40.696     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25441    | 0.25441    | 0.25441    |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1367     | 0.1367     | 0.1367     |   0.0 |  0.33
Other   |            | 0.01954    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19820 ave 19820 max 19820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7613e+06 ave 3.7613e+06 max 3.7613e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761296
Ave neighs/atom = 1880.65
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 = 292.73125161871, Press = -0.3237606415648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -72569.91    -72569.91   -72645.519   -72645.519    292.61331    292.61331    38633.186    38633.186   -631.83096   -631.83096 
   10000   -72571.803   -72571.803   -72648.765   -72648.765    297.85331    297.85331    38640.954    38640.954   -6650.8979   -6650.8979 
Loop time of 42.5911 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.029 ns/day, 11.831 hours/ns, 23.479 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    | 42.155     | 42.155     | 42.155     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17023    | 0.17023    | 0.17023    |   0.0 |  0.40
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2462     | 0.2462     | 0.2462     |   0.0 |  0.58
Other   |            | 0.01961    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19816 ave 19816 max 19816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76087e+06 ave 3.76087e+06 max 3.76087e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760870
Ave neighs/atom = 1880.43
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 = 293.007488537461, Press = 4.13438030954447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -72571.803   -72571.803   -72648.765   -72648.765    297.85331    297.85331    38640.954    38640.954   -6650.8979   -6650.8979 
   11000   -72567.284   -72567.284   -72645.058   -72645.058    300.99529    300.99529    38630.294    38630.294    1992.6375    1992.6375 
Loop time of 44.9073 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.924 ns/day, 12.474 hours/ns, 22.268 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.232     | 44.232     | 44.232     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30866    | 0.30866    | 0.30866    |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2653     | 0.2653     | 0.2653     |   0.0 |  0.59
Other   |            | 0.101      |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19822 ave 19822 max 19822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76053e+06 ave 3.76053e+06 max 3.76053e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760526
Ave neighs/atom = 1880.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.926557174066, Press = 7.81464267937468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -72567.284   -72567.284   -72645.058   -72645.058    300.99529    300.99529    38630.294    38630.294    1992.6375    1992.6375 
   12000   -72572.557   -72572.557    -72646.05    -72646.05    284.42629    284.42629    38620.836    38620.836    7451.4577    7451.4577 
Loop time of 49.1333 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.758 ns/day, 13.648 hours/ns, 20.353 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.459     | 48.459     | 48.459     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29083    | 0.29083    | 0.29083    |   0.0 |  0.59
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28364    | 0.28364    | 0.28364    |   0.0 |  0.58
Other   |            | 0.09976    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19812 ave 19812 max 19812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76161e+06 ave 3.76161e+06 max 3.76161e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761612
Ave neighs/atom = 1880.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.97710237463, Press = 10.1446496595344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -72572.557   -72572.557    -72646.05    -72646.05    284.42629    284.42629    38620.836    38620.836    7451.4577    7451.4577 
   13000   -72567.805   -72567.805   -72644.904   -72644.904    298.38066    298.38066    38634.598    38634.598    -960.0663    -960.0663 
Loop time of 49.9593 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.729 ns/day, 13.878 hours/ns, 20.016 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.342     | 49.342     | 49.342     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31105    | 0.31105    | 0.31105    |   0.0 |  0.62
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26668    | 0.26668    | 0.26668    |   0.0 |  0.53
Other   |            | 0.03996    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19803 ave 19803 max 19803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76264e+06 ave 3.76264e+06 max 3.76264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3762640
Ave neighs/atom = 1881.32
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 = 293.054034554539, Press = 3.93424124887692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -72567.805   -72567.805   -72644.904   -72644.904    298.38066    298.38066    38634.598    38634.598    -960.0663    -960.0663 
   14000   -72570.878   -72570.878   -72645.253   -72645.253    287.83943    287.83943    38642.217    38642.217   -6116.1148   -6116.1148 
Loop time of 47.7324 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.810 ns/day, 13.259 hours/ns, 20.950 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.236     | 47.236     | 47.236     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23071    | 0.23071    | 0.23071    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20609    | 0.20609    | 0.20609    |   0.0 |  0.43
Other   |            | 0.05963    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19820 ave 19820 max 19820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76079e+06 ave 3.76079e+06 max 3.76079e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760786
Ave neighs/atom = 1880.39
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 = 292.974114263705, Press = 2.19388206915689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -72570.878   -72570.878   -72645.253   -72645.253    287.83943    287.83943    38642.217    38642.217   -6116.1148   -6116.1148 
   15000   -72570.535   -72570.535   -72646.812   -72646.812     295.1986     295.1986    38626.502    38626.502    3453.7189    3453.7189 
Loop time of 45.569 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.896 ns/day, 12.658 hours/ns, 21.945 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.954     | 44.954     | 44.954     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26996    | 0.26996    | 0.26996    |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28552    | 0.28552    | 0.28552    |   0.0 |  0.63
Other   |            | 0.05976    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19798 ave 19798 max 19798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76013e+06 ave 3.76013e+06 max 3.76013e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760134
Ave neighs/atom = 1880.07
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.08318603301, Press = 9.05040877216838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -72570.535   -72570.535   -72646.812   -72646.812     295.1986     295.1986    38626.502    38626.502    3453.7189    3453.7189 
   16000   -72568.179   -72568.179   -72645.743   -72645.743    300.18367    300.18367    38628.019    38628.019    3111.3636    3111.3636 
Loop time of 41.2276 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.096 ns/day, 11.452 hours/ns, 24.256 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.672     | 40.672     | 40.672     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2297     | 0.2297     | 0.2297     |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28619    | 0.28619    | 0.28619    |   0.0 |  0.69
Other   |            | 0.03947    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19810 ave 19810 max 19810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.761e+06 ave 3.761e+06 max 3.761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760996
Ave neighs/atom = 1880.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.014916861625, Press = 4.0671275003537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -72568.179   -72568.179   -72645.743   -72645.743    300.18367    300.18367    38628.019    38628.019    3111.3636    3111.3636 
   17000   -72572.398   -72572.398   -72645.439   -72645.439    282.67419    282.67419    38637.194    38637.194   -2598.1702   -2598.1702 
Loop time of 38.1399 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.265 ns/day, 10.594 hours/ns, 26.219 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.725     | 37.725     | 37.725     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1895     | 0.1895     | 0.1895     |   0.0 |  0.50
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18537    | 0.18537    | 0.18537    |   0.0 |  0.49
Other   |            | 0.03952    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19819 ave 19819 max 19819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76143e+06 ave 3.76143e+06 max 3.76143e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761430
Ave neighs/atom = 1880.71
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 = 293.066483549644, Press = 1.59434233981988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -72572.398   -72572.398   -72645.439   -72645.439    282.67419    282.67419    38637.194    38637.194   -2598.1702   -2598.1702 
   18000   -72567.393   -72567.393   -72643.019   -72643.019    292.67905    292.67905    38637.989    38637.989   -3277.5571   -3277.5571 
Loop time of 37.7954 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.286 ns/day, 10.499 hours/ns, 26.458 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    | 37.299     | 37.299     | 37.299     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2503     | 0.2503     | 0.2503     |   0.0 |  0.66
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20643    | 0.20643    | 0.20643    |   0.0 |  0.55
Other   |            | 0.03977    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19812 ave 19812 max 19812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75963e+06 ave 3.75963e+06 max 3.75963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3759632
Ave neighs/atom = 1879.82
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.071488034112, Press = 1.81380892309192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -72567.393   -72567.393   -72643.019   -72643.019    292.67905    292.67905    38637.989    38637.989   -3277.5571   -3277.5571 
   19000   -72571.664   -72571.664   -72646.492   -72646.492    289.59418    289.59418    38619.357    38619.357    7921.5602    7921.5602 
Loop time of 39.591 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.182 ns/day, 10.998 hours/ns, 25.258 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    | 39.112     | 39.112     | 39.112     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26196    | 0.26196    | 0.26196    |   0.0 |  0.66
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19689    | 0.19689    | 0.19689    |   0.0 |  0.50
Other   |            | 0.0199     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19802 ave 19802 max 19802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76016e+06 ave 3.76016e+06 max 3.76016e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760160
Ave neighs/atom = 1880.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.048341659998, Press = 6.07823317029713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -72571.664   -72571.664   -72646.492   -72646.492    289.59418    289.59418    38619.357    38619.357    7921.5602    7921.5602 
   20000   -72569.441   -72569.441   -72643.178   -72643.178    285.37091    285.37091    38622.278    38622.278    7259.3126    7259.3126 
Loop time of 39.6375 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.180 ns/day, 11.010 hours/ns, 25.229 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.103     | 39.103     | 39.103     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28903    | 0.28903    | 0.28903    |   0.0 |  0.73
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16607    | 0.16607    | 0.16607    |   0.0 |  0.42
Other   |            | 0.07948    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19808 ave 19808 max 19808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76148e+06 ave 3.76148e+06 max 3.76148e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761478
Ave neighs/atom = 1880.74
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 = 293.104631450308, Press = 2.27277103973758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -72569.441   -72569.441   -72643.178   -72643.178    285.37091    285.37091    38622.278    38622.278    7259.3126    7259.3126 
   21000   -72569.195   -72569.195   -72643.483   -72643.483    287.50377    287.50377    38631.274    38631.274    1229.2374    1229.2374 
Loop time of 39.265 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.200 ns/day, 10.907 hours/ns, 25.468 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    | 38.771     | 38.771     | 38.771     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30743    | 0.30743    | 0.30743    |   0.0 |  0.78
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16628    | 0.16628    | 0.16628    |   0.0 |  0.42
Other   |            | 0.01987    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19802 ave 19802 max 19802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76185e+06 ave 3.76185e+06 max 3.76185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761848
Ave neighs/atom = 1880.92
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 = 293.052500680225, Press = 1.06444126350146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -72569.195   -72569.195   -72643.483   -72643.483    287.50377    287.50377    38631.274    38631.274    1229.2374    1229.2374 
   22000    -72571.78    -72571.78   -72643.755   -72643.755    278.55248    278.55248    38634.961    38634.961   -1428.3621   -1428.3621 
Loop time of 38.2391 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.259 ns/day, 10.622 hours/ns, 26.151 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.775     | 37.775     | 37.775     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22977    | 0.22977    | 0.22977    |   0.0 |  0.60
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19521    | 0.19521    | 0.19521    |   0.0 |  0.51
Other   |            | 0.03952    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19830 ave 19830 max 19830 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76132e+06 ave 3.76132e+06 max 3.76132e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761316
Ave neighs/atom = 1880.66
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 = 293.095356498533, Press = 1.84587472500504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -72571.78    -72571.78   -72643.755   -72643.755    278.55248    278.55248    38634.961    38634.961   -1428.3621   -1428.3621 
   23000   -72567.563   -72567.563   -72646.038   -72646.038    303.70713    303.70713    38628.782    38628.782    1898.4086    1898.4086 
Loop time of 38.487 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.245 ns/day, 10.691 hours/ns, 25.983 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.012     | 38.012     | 38.012     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20984    | 0.20984    | 0.20984    |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2058     | 0.2058     | 0.2058     |   0.0 |  0.53
Other   |            | 0.05966    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19831 ave 19831 max 19831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76048e+06 ave 3.76048e+06 max 3.76048e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760480
Ave neighs/atom = 1880.24
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 = 293.084385109686, Press = 4.0802762799719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -72567.563   -72567.563   -72646.038   -72646.038    303.70713    303.70713    38628.782    38628.782    1898.4086    1898.4086 
   24000   -72572.021   -72572.021   -72648.467   -72648.467    295.85224    295.85224    38629.893    38629.893    1073.4651    1073.4651 
Loop time of 38.9079 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.221 ns/day, 10.808 hours/ns, 25.702 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    | 38.402     | 38.402     | 38.402     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2601     | 0.2601     | 0.2601     |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20597    | 0.20597    | 0.20597    |   0.0 |  0.53
Other   |            | 0.03999    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19816 ave 19816 max 19816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76128e+06 ave 3.76128e+06 max 3.76128e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761278
Ave neighs/atom = 1880.64
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 = 293.083895824615, Press = 1.64395812276534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -72572.021   -72572.021   -72648.467   -72648.467    295.85224    295.85224    38629.893    38629.893    1073.4651    1073.4651 
   25000   -72568.631   -72568.631   -72644.008   -72644.008    291.71613    291.71613    38625.748    38625.748    4753.3345    4753.3345 
Loop time of 37.2464 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.320 ns/day, 10.346 hours/ns, 26.848 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.79      | 36.79      | 36.79      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21266    | 0.21266    | 0.21266    |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20437    | 0.20437    | 0.20437    |   0.0 |  0.55
Other   |            | 0.03977    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19806 ave 19806 max 19806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76084e+06 ave 3.76084e+06 max 3.76084e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760836
Ave neighs/atom = 1880.42
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 = 293.108106737249, Press = 3.30653769257108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -72568.631   -72568.631   -72644.008   -72644.008    291.71613    291.71613    38625.748    38625.748    4753.3345    4753.3345 
   26000   -72570.076   -72570.076   -72646.385   -72646.385    295.32209    295.32209     38621.68     38621.68    6562.8841    6562.8841 
Loop time of 35.9105 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.406 ns/day, 9.975 hours/ns, 27.847 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.575     | 35.575     | 35.575     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20012    | 0.20012    | 0.20012    |   0.0 |  0.56
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.11603    | 0.11603    | 0.11603    |   0.0 |  0.32
Other   |            | 0.01954    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19812 ave 19812 max 19812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76102e+06 ave 3.76102e+06 max 3.76102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761022
Ave neighs/atom = 1880.51
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 = 293.077686464538, Press = 3.02363739481567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -72570.076   -72570.076   -72646.385   -72646.385    295.32209    295.32209     38621.68     38621.68    6562.8841    6562.8841 
   27000   -72571.167   -72571.167    -72645.06    -72645.06    285.97245    285.97245    38630.557    38630.557    1315.2786    1315.2786 
Loop time of 34.0085 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.541 ns/day, 9.447 hours/ns, 29.404 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    | 33.561     | 33.561     | 33.561     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25989    | 0.25989    | 0.25989    |   0.0 |  0.76
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16796    | 0.16796    | 0.16796    |   0.0 |  0.49
Other   |            | 0.01986    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19808 ave 19808 max 19808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76249e+06 ave 3.76249e+06 max 3.76249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3762490
Ave neighs/atom = 1881.24
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 = 293.116862935965, Press = 1.6081390812579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -72571.167   -72571.167    -72645.06    -72645.06    285.97245    285.97245    38630.557    38630.557    1315.2786    1315.2786 
   28000   -72568.934   -72568.934   -72644.983   -72644.983    294.31609    294.31609    38624.985    38624.985     4492.497     4492.497 
Loop time of 31.7699 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.720 ns/day, 8.825 hours/ns, 31.476 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.354     | 31.354     | 31.354     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27001    | 0.27001    | 0.27001    |   0.0 |  0.85
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12581    | 0.12581    | 0.12581    |   0.0 |  0.40
Other   |            | 0.0198     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19810 ave 19810 max 19810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.761e+06 ave 3.761e+06 max 3.761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760996
Ave neighs/atom = 1880.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.078230795452, Press = 0.904528047860965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -72568.934   -72568.934   -72644.983   -72644.983    294.31609    294.31609    38624.985    38624.985     4492.497     4492.497 
   29000   -72573.305   -72573.305   -72647.916   -72647.916    288.75263    288.75263    38633.557    38633.557    -1659.981    -1659.981 
Loop time of 30.997 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.787 ns/day, 8.610 hours/ns, 32.261 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.501     | 30.501     | 30.501     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30985    | 0.30985    | 0.30985    |   0.0 |  1.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16607    | 0.16607    | 0.16607    |   0.0 |  0.54
Other   |            | 0.01975    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19798 ave 19798 max 19798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.76155e+06 ave 3.76155e+06 max 3.76155e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761552
Ave neighs/atom = 1880.78
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"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
38632.4156639087

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0