# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.177976079285145*${_u_distance}
variable latticeconst_converted equal 5.177976079285145*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607928514
Lattice spacing in x,y,z = 5.17798 5.17798 5.17798
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.00080204 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138828.975696945    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975696945*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975696945 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 5.59552
  ghost atom cutoff = 5.59552
  binsize = 2.79776, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.59552
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -28428.592   -28428.592   -28711.016   -28711.016       273.15       273.15    138828.98    138828.98    2172.9038    2172.9038 
    1000   -28122.526   -28122.526   -28406.753   -28406.753    274.89329    274.89329    139432.68    139432.68    445.14834    445.14834 
Loop time of 69.9402 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.235 ns/day, 19.428 hours/ns, 14.298 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.195     | 69.195     | 69.195     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11467    | 0.11467    | 0.11467    |   0.0 |  0.16
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.5928     | 0.5928     | 0.5928     |   0.0 |  0.85
Other   |            | 0.03766    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -28122.526   -28122.526   -28406.753   -28406.753    274.89329    274.89329    139432.68    139432.68    445.14834    445.14834 
    2000    -28151.42    -28151.42   -28435.593   -28435.593    274.84162    274.84162    139493.09    139493.09   -163.16462   -163.16462 
Loop time of 70.737 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.037     | 70.037     | 70.037     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055354   | 0.055354   | 0.055354   |   0.0 |  0.08
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.58688    | 0.58688    | 0.58688    |   0.0 |  0.83
Other   |            | 0.05798    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294734 ave 294734 max 294734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294734
Ave neighs/atom = 36.8417
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -28151.42    -28151.42   -28435.593   -28435.593    274.84162    274.84162    139493.09    139493.09   -163.16462   -163.16462 
    3000   -28138.376   -28138.376   -28438.409   -28438.409    290.18096    290.18096    139508.52    139508.52   -158.76949   -158.76949 
Loop time of 67.4276 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.281 ns/day, 18.730 hours/ns, 14.831 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.773     | 66.773     | 66.773     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076582   | 0.076582   | 0.076582   |   0.0 |  0.11
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.51961    | 0.51961    | 0.51961    |   0.0 |  0.77
Other   |            | 0.05888    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  292946 ave 292946 max 292946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292946
Ave neighs/atom = 36.6183
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -28138.376   -28138.376   -28438.409   -28438.409    290.18096    290.18096    139508.52    139508.52   -158.76949   -158.76949 
    4000   -28144.636   -28144.636   -28427.773   -28427.773       273.84       273.84    139446.08    139446.08    124.69301    124.69301 
Loop time of 66.9022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.291 ns/day, 18.584 hours/ns, 14.947 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.156     | 66.156     | 66.156     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11546    | 0.11546    | 0.11546    |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.57293    | 0.57293    | 0.57293    |   0.0 |  0.86
Other   |            | 0.0582     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  292728 ave 292728 max 292728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292728
Ave neighs/atom = 36.591
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28144.636   -28144.636   -28427.773   -28427.773       273.84       273.84    139446.08    139446.08    124.69301    124.69301 
    5000   -28145.058   -28145.058   -28425.662   -28425.662    271.39056    271.39056    139306.02    139306.02    1109.7897    1109.7897 
Loop time of 67.5323 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.279 ns/day, 18.759 hours/ns, 14.808 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.808     | 66.808     | 66.808     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11605    | 0.11605    | 0.11605    |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.51017    | 0.51017    | 0.51017    |   0.0 |  0.76
Other   |            | 0.09844    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294044 ave 294044 max 294044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294044
Ave neighs/atom = 36.7555
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 = 273.27715623436, Press = -147.255075457705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28145.058   -28145.058   -28425.662   -28425.662    271.39056    271.39056    139306.02    139306.02    1109.7897    1109.7897 
    6000   -28140.322   -28140.322   -28417.064   -28417.064    267.65479    267.65479    139434.95    139434.95    229.06122    229.06122 
Loop time of 70.2844 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.229 ns/day, 19.523 hours/ns, 14.228 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.625     | 69.625     | 69.625     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076362   | 0.076362   | 0.076362   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.52435    | 0.52435    | 0.52435    |   0.0 |  0.75
Other   |            | 0.0586     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294784 ave 294784 max 294784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294784
Ave neighs/atom = 36.848
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 = 272.77752220306, Press = -37.9277795464395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28140.322   -28140.322   -28417.064   -28417.064    267.65479    267.65479    139434.95    139434.95    229.06122    229.06122 
    7000   -28145.987   -28145.987   -28427.573   -28427.573    272.33909    272.33909    139536.95    139536.95   -487.38354   -487.38354 
Loop time of 66.663 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.296 ns/day, 18.518 hours/ns, 15.001 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.965     | 65.965     | 65.965     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096344   | 0.096344   | 0.096344   |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.54374    | 0.54374    | 0.54374    |   0.0 |  0.82
Other   |            | 0.05792    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294522 ave 294522 max 294522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294522
Ave neighs/atom = 36.8152
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 = 273.030539965095, Press = -13.9276697675286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28145.987   -28145.987   -28427.573   -28427.573    272.33909    272.33909    139536.95    139536.95   -487.38354   -487.38354 
    8000    -28138.23    -28138.23   -28418.529   -28418.529    271.09388    271.09388    139547.35    139547.35    -457.3926    -457.3926 
Loop time of 72.9493 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.184 ns/day, 20.264 hours/ns, 13.708 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    | 72.188     | 72.188     | 72.188     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13697    | 0.13697    | 0.13697    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56551    | 0.56551    | 0.56551    |   0.0 |  0.78
Other   |            | 0.05926    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  293406 ave 293406 max 293406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293406
Ave neighs/atom = 36.6758
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 = 273.055454687775, Press = -3.85834888494146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -28138.23    -28138.23   -28418.529   -28418.529    271.09388    271.09388    139547.35    139547.35    -457.3926    -457.3926 
    9000   -28145.327   -28145.327   -28413.511   -28413.511    259.37811    259.37811    139512.64    139512.64   -303.77111   -303.77111 
Loop time of 67.4108 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.282 ns/day, 18.725 hours/ns, 14.834 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.525     | 66.525     | 66.525     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.18
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.6863     | 0.6863     | 0.6863     |   0.0 |  1.02
Other   |            | 0.07884    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  293390 ave 293390 max 293390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293390
Ave neighs/atom = 36.6737
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 = 273.033473805623, Press = -0.758436738840165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28145.327   -28145.327   -28413.511   -28413.511    259.37811    259.37811    139512.64    139512.64   -303.77111   -303.77111 
   10000    -28140.84    -28140.84   -28412.049   -28412.049     262.3037     262.3037    139428.53    139428.53    327.48179    327.48179 
Loop time of 71.4511 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.209 ns/day, 19.848 hours/ns, 13.996 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.758     | 70.758     | 70.758     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11562    | 0.11562    | 0.11562    |   0.0 |  0.16
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.53953    | 0.53953    | 0.53953    |   0.0 |  0.76
Other   |            | 0.03758    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294030 ave 294030 max 294030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294030
Ave neighs/atom = 36.7537
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 = 273.118244605269, Press = 0.212124448674351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -28140.84    -28140.84   -28412.049   -28412.049     262.3037     262.3037    139428.53    139428.53    327.48179    327.48179 
   11000   -28139.704   -28139.704    -28411.26    -28411.26    262.63887    262.63887    139386.36    139386.36    549.78755    549.78755 
Loop time of 71.0751 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.394     | 70.394     | 70.394     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096847   | 0.096847   | 0.096847   |   0.0 |  0.14
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.50434    | 0.50434    | 0.50434    |   0.0 |  0.71
Other   |            | 0.07945    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294396 ave 294396 max 294396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294396
Ave neighs/atom = 36.7995
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 = 273.090464704906, Press = -2.77656095916814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28139.704   -28139.704    -28411.26    -28411.26    262.63887    262.63887    139386.36    139386.36    549.78755    549.78755 
   12000   -28148.312   -28148.312   -28417.415   -28417.415     260.2664     260.2664     139482.4     139482.4   -157.24088   -157.24088 
Loop time of 62.357 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.321 hours/ns, 16.037 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.65      | 61.65      | 61.65      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12582    | 0.12582    | 0.12582    |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.54333    | 0.54333    | 0.54333    |   0.0 |  0.87
Other   |            | 0.03809    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294870 ave 294870 max 294870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294870
Ave neighs/atom = 36.8588
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 = 273.084591846171, Press = -4.76494458562563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28148.312   -28148.312   -28417.415   -28417.415     260.2664     260.2664     139482.4     139482.4   -157.24088   -157.24088 
   13000   -28143.115   -28143.115   -28422.288   -28422.288    270.00586    270.00586    139590.26    139590.26   -787.90918   -787.90918 
Loop time of 65.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.328 ns/day, 18.074 hours/ns, 15.369 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.404     | 64.404     | 64.404     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11088    | 0.11088    | 0.11088    |   0.0 |  0.17
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49416    | 0.49416    | 0.49416    |   0.0 |  0.76
Other   |            | 0.05844    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294544 ave 294544 max 294544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294544
Ave neighs/atom = 36.818
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 = 273.015728780861, Press = -3.01753165334459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28143.115   -28143.115   -28422.288   -28422.288    270.00586    270.00586    139590.26    139590.26   -787.90918   -787.90918 
   14000   -28145.267   -28145.267    -28424.84    -28424.84    270.39315    270.39315    139572.67    139572.67   -694.11244   -694.11244 
Loop time of 65.9841 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.309 ns/day, 18.329 hours/ns, 15.155 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.318     | 65.318     | 65.318     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055903   | 0.055903   | 0.055903   |   0.0 |  0.08
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.52097    | 0.52097    | 0.52097    |   0.0 |  0.79
Other   |            | 0.08915    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  292954 ave 292954 max 292954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292954
Ave neighs/atom = 36.6193
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 = 272.88241024046, Press = -0.018972634312411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28145.267   -28145.267    -28424.84    -28424.84    270.39315    270.39315    139572.67    139572.67   -694.11244   -694.11244 
   15000   -28140.681   -28140.681   -28424.847   -28424.847    274.83484    274.83484    139460.52    139460.52    58.773854    58.773854 
Loop time of 68.2629 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.266 ns/day, 18.962 hours/ns, 14.649 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.607     | 67.607     | 67.607     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12616    | 0.12616    | 0.12616    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45315    | 0.45315    | 0.45315    |   0.0 |  0.66
Other   |            | 0.07683    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  293198 ave 293198 max 293198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293198
Ave neighs/atom = 36.6497
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 = 272.808900289286, Press = 0.734634526570445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28140.681   -28140.681   -28424.847   -28424.847    274.83484    274.83484    139460.52    139460.52    58.773854    58.773854 
   16000   -28148.554   -28148.554   -28430.713   -28430.713    272.89445    272.89445    139387.79    139387.79    544.13387    544.13387 
Loop time of 68.3713 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.264 ns/day, 18.992 hours/ns, 14.626 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.662     | 67.662     | 67.662     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076051   | 0.076051   | 0.076051   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.57509    | 0.57509    | 0.57509    |   0.0 |  0.84
Other   |            | 0.05829    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  293910 ave 293910 max 293910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293910
Ave neighs/atom = 36.7388
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 = 272.742535401194, Press = -0.340399493889574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28148.554   -28148.554   -28430.713   -28430.713    272.89445    272.89445    139387.79    139387.79    544.13387    544.13387 
   17000   -28144.653   -28144.653   -28430.845   -28430.845    276.79421    276.79421     139377.1     139377.1    663.73562    663.73562 
Loop time of 70.3729 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.228 ns/day, 19.548 hours/ns, 14.210 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.714     | 69.714     | 69.714     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11615    | 0.11615    | 0.11615    |   0.0 |  0.17
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.50417    | 0.50417    | 0.50417    |   0.0 |  0.72
Other   |            | 0.03817    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294080 ave 294080 max 294080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294080
Ave neighs/atom = 36.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.774360659848, Press = -1.44766425358457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28144.653   -28144.653   -28430.845   -28430.845    276.79421    276.79421     139377.1     139377.1    663.73562    663.73562 
   18000   -28134.916   -28134.916     -28425.7     -28425.7    281.23486    281.23486    139503.84    139503.84   -126.16374   -126.16374 
Loop time of 67.5849 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.278 ns/day, 18.774 hours/ns, 14.796 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.892     | 66.892     | 66.892     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074989   | 0.074989   | 0.074989   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56026    | 0.56026    | 0.56026    |   0.0 |  0.83
Other   |            | 0.05795    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  294146 ave 294146 max 294146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294146
Ave neighs/atom = 36.7683
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 = 272.847235291537, Press = -3.05673946760674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -28134.916   -28134.916     -28425.7     -28425.7    281.23486    281.23486    139503.84    139503.84   -126.16374   -126.16374 
   19000    -28144.88    -28144.88   -28426.239   -28426.239    272.12001    272.12001    139680.92    139680.92   -1410.0244   -1410.0244 
Loop time of 62.4347 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.384 ns/day, 17.343 hours/ns, 16.017 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.875     | 61.875     | 61.875     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096527   | 0.096527   | 0.096527   |   0.0 |  0.15
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.42412    | 0.42412    | 0.42412    |   0.0 |  0.68
Other   |            | 0.03908    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  293436 ave 293436 max 293436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293436
Ave neighs/atom = 36.6795
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 = 272.950673951381, Press = -1.42456138355083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -28144.88    -28144.88   -28426.239   -28426.239    272.12001    272.12001    139680.92    139680.92   -1410.0244   -1410.0244 
   20000   -28137.072   -28137.072   -28421.185   -28421.185    274.78359    274.78359    139515.78    139515.78   -233.40679   -233.40679 
Loop time of 61.7366 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.399 ns/day, 17.149 hours/ns, 16.198 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.199     | 61.199     | 61.199     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057046   | 0.057046   | 0.057046   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42101    | 0.42101    | 0.42101    |   0.0 |  0.68
Other   |            | 0.05945    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  292524 ave 292524 max 292524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292524
Ave neighs/atom = 36.5655
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 = 273.010781851344, Press = 0.537250248475213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -28137.072   -28137.072   -28421.185   -28421.185    274.78359    274.78359    139515.78    139515.78   -233.40679   -233.40679 
   21000    -28142.99    -28142.99    -28429.56    -28429.56    277.16012    277.16012    139388.51    139388.51     596.3521     596.3521 
Loop time of 62.7824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.376 ns/day, 17.440 hours/ns, 15.928 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.139     | 62.139     | 62.139     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096909   | 0.096909   | 0.096909   |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50715    | 0.50715    | 0.50715    |   0.0 |  0.81
Other   |            | 0.03965    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  293760 ave 293760 max 293760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293760
Ave neighs/atom = 36.72
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
139471.428246555

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0