# 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 5.431230753660202*${_u_distance}
variable latticeconst_converted equal 5.431230753660202*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4312307536602
Lattice spacing in x,y,z = 5.43123 5.43123 5.43123
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3123 54.3123 54.3123)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000902891 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 Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002
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 160211.897623003    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160211.897623003*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160211.897623003 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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.608 | 4.608 | 4.608 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36760.873   -36760.873   -37043.297   -37043.297       273.15       273.15     160211.9     160211.9    1882.8912    1882.8912 
    1000   -36449.743   -36449.743   -36731.298   -36731.298    272.30975    272.30975    159902.57    159902.57    -211.1139    -211.1139 
Loop time of 70.7603 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.221 ns/day, 19.656 hours/ns, 14.132 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.917     | 69.917     | 69.917     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15615    | 0.15615    | 0.15615    |   0.0 |  0.22
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.61162    | 0.61162    | 0.61162    |   0.0 |  0.86
Other   |            | 0.0752     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36449.743   -36449.743   -36731.298   -36731.298    272.30975    272.30975    159902.57    159902.57    -211.1139    -211.1139 
    2000   -36480.617   -36480.617   -36752.722   -36752.722    263.16949    263.16949    159964.26    159964.26   -371.85455   -371.85455 
Loop time of 71.1999 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.428     | 70.428     | 70.428     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09671    | 0.09671    | 0.09671    |   0.0 |  0.14
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.62035    | 0.62035    | 0.62035    |   0.0 |  0.87
Other   |            | 0.0551     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5054 ave 5054 max 5054 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:  226834 ave 226834 max 226834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226834
Ave neighs/atom = 28.3543
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36480.617   -36480.617   -36752.722   -36752.722    263.16949    263.16949    159964.26    159964.26   -371.85455   -371.85455 
    3000    -36460.19    -36460.19   -36751.274   -36751.274    281.52622    281.52622    160266.06    160266.06   -1934.4032   -1934.4032 
Loop time of 63.8772 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.353 ns/day, 17.744 hours/ns, 15.655 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.228     | 63.228     | 63.228     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06486    | 0.06486    | 0.06486    |   0.0 |  0.10
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.54887    | 0.54887    | 0.54887    |   0.0 |  0.86
Other   |            | 0.03554    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5038 ave 5038 max 5038 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:  226670 ave 226670 max 226670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226670
Ave neighs/atom = 28.3337
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36460.19    -36460.19   -36751.274   -36751.274    281.52622    281.52622    160266.06    160266.06   -1934.4032   -1934.4032 
    4000   -36473.706   -36473.706   -36759.209   -36759.209    276.12801    276.12801    160201.19    160201.19   -1424.2331   -1424.2331 
Loop time of 68.2781 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.265 ns/day, 18.966 hours/ns, 14.646 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.393     | 67.393     | 67.393     |   0.0 | 98.70
Neigh   | 0.067793   | 0.067793   | 0.067793   |   0.0 |  0.10
Comm    | 0.086507   | 0.086507   | 0.086507   |   0.0 |  0.13
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.6343     | 0.6343     | 0.6343     |   0.0 |  0.93
Other   |            | 0.09634    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5051 ave 5051 max 5051 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:  226838 ave 226838 max 226838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226838
Ave neighs/atom = 28.3547
Neighbor list builds = 2
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) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36473.706   -36473.706   -36759.209   -36759.209    276.12801    276.12801    160201.19    160201.19   -1424.2331   -1424.2331 
    5000   -36461.815   -36461.815   -36748.303   -36748.303    277.08121    277.08121    159880.09    159880.09    273.72332    273.72332 
Loop time of 66.3763 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.302 ns/day, 18.438 hours/ns, 15.066 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.763     | 65.763     | 65.763     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044522   | 0.044522   | 0.044522   |   0.0 |  0.07
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.53304    | 0.53304    | 0.53304    |   0.0 |  0.80
Other   |            | 0.03523    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5018 ave 5018 max 5018 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:  226100 ave 226100 max 226100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226100
Ave neighs/atom = 28.2625
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 = 283.098370721055, Press = -275.071962467669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36461.815   -36461.815   -36748.303   -36748.303    277.08121    277.08121    159880.09    159880.09    273.72332    273.72332 
    6000   -36474.922   -36474.922   -36753.819   -36753.819    269.73868    269.73868    159584.64    159584.64    1632.3969    1632.3969 
Loop time of 65.8558 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.312 ns/day, 18.293 hours/ns, 15.185 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    | 65.157     | 65.157     | 65.157     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045123   | 0.045123   | 0.045123   |   0.0 |  0.07
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.59789    | 0.59789    | 0.59789    |   0.0 |  0.91
Other   |            | 0.05571    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5034 ave 5034 max 5034 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:  226578 ave 226578 max 226578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226578
Ave neighs/atom = 28.3223
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 = 273.591345489688, Press = -7.51009058984728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36474.922   -36474.922   -36753.819   -36753.819    269.73868    269.73868    159584.64    159584.64    1632.3969    1632.3969 
    7000   -36466.557   -36466.557   -36749.838   -36749.838    273.97885    273.97885    159963.13    159963.13   -468.75924   -468.75924 
Loop time of 59.9062 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.442 ns/day, 16.641 hours/ns, 16.693 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.033     | 59.033     | 59.033     |   0.0 | 98.54
Neigh   | 0.10523    | 0.10523    | 0.10523    |   0.0 |  0.18
Comm    | 0.067957   | 0.067957   | 0.067957   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.66377    | 0.66377    | 0.66377    |   0.0 |  1.11
Other   |            | 0.0359     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5047 ave 5047 max 5047 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:  226666 ave 226666 max 226666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226666
Ave neighs/atom = 28.3332
Neighbor list builds = 3
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 = 273.418796432283, Press = -7.11717655788948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36466.557   -36466.557   -36749.838   -36749.838    273.97885    273.97885    159963.13    159963.13   -468.75924   -468.75924 
    8000   -36471.956   -36471.956   -36758.733   -36758.733    277.36037    277.36037     160176.6     160176.6   -1197.6236   -1197.6236 
Loop time of 62.7204 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.378 ns/day, 17.422 hours/ns, 15.944 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.931     | 61.931     | 61.931     |   0.0 | 98.74
Neigh   | 0.037209   | 0.037209   | 0.037209   |   0.0 |  0.06
Comm    | 0.046389   | 0.046389   | 0.046389   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58929    | 0.58929    | 0.58929    |   0.0 |  0.94
Other   |            | 0.1162     |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5031 ave 5031 max 5031 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:  226488 ave 226488 max 226488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226488
Ave neighs/atom = 28.311
Neighbor list builds = 1
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 = 273.353603938177, Press = -11.0088564703561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36471.956   -36471.956   -36758.733   -36758.733    277.36037    277.36037     160176.6     160176.6   -1197.6236   -1197.6236 
    9000   -36466.583   -36466.583   -36747.213   -36747.213    271.41524    271.41524     159794.2     159794.2    567.86639    567.86639 
Loop time of 60.6883 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.424 ns/day, 16.858 hours/ns, 16.478 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.946     | 59.946     | 59.946     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10597    | 0.10597    | 0.10597    |   0.0 |  0.17
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.55953    | 0.55953    | 0.55953    |   0.0 |  0.92
Other   |            | 0.07656    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5013 ave 5013 max 5013 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:  226068 ave 226068 max 226068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226068
Ave neighs/atom = 28.2585
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 = 273.315067974884, Press = -6.05539176470508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36466.583   -36466.583   -36747.213   -36747.213    271.41524    271.41524     159794.2     159794.2    567.86639    567.86639 
   10000   -36472.113   -36472.113   -36752.431   -36752.431    271.11258    271.11258     159872.3     159872.3    375.05913    375.05913 
Loop time of 59.9963 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.440 ns/day, 16.666 hours/ns, 16.668 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    | 59.444     | 59.444     | 59.444     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04598    | 0.04598    | 0.04598    |   0.0 |  0.08
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.46956    | 0.46956    | 0.46956    |   0.0 |  0.78
Other   |            | 0.0366     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5037 ave 5037 max 5037 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:  226624 ave 226624 max 226624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226624
Ave neighs/atom = 28.328
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 = 273.263153421058, Press = -6.18915488867745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36472.113   -36472.113   -36752.431   -36752.431    271.11258    271.11258     159872.3     159872.3    375.05913    375.05913 
   11000   -36469.767   -36469.767   -36752.203   -36752.203    273.16104    273.16104    159883.03    159883.03    216.72371    216.72371 
Loop time of 58.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.484 ns/day, 16.176 hours/ns, 17.172 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.669     | 57.669     | 57.669     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04622    | 0.04622    | 0.04622    |   0.0 |  0.08
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.46176    | 0.46176    | 0.46176    |   0.0 |  0.79
Other   |            | 0.05629    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5041 ave 5041 max 5041 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:  226538 ave 226538 max 226538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226538
Ave neighs/atom = 28.3173
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 = 273.119502023376, Press = -3.06074992104689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36469.767   -36469.767   -36752.203   -36752.203    273.16104    273.16104    159883.03    159883.03    216.72371    216.72371 
   12000   -36467.885   -36467.885   -36750.876   -36750.876    273.69863    273.69863    160152.95    160152.95    -1276.313    -1276.313 
Loop time of 61.8731 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.396 ns/day, 17.187 hours/ns, 16.162 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.198     | 61.198     | 61.198     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046741   | 0.046741   | 0.046741   |   0.0 |  0.08
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.57155    | 0.57155    | 0.57155    |   0.0 |  0.92
Other   |            | 0.05708    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5050 ave 5050 max 5050 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:  226492 ave 226492 max 226492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226492
Ave neighs/atom = 28.3115
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 = 273.159716547137, Press = -3.94308120967921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36467.885   -36467.885   -36750.876   -36750.876    273.69863    273.69863    160152.95    160152.95    -1276.313    -1276.313 
   13000   -36463.689   -36463.689    -36743.98    -36743.98    271.08713    271.08713     159784.2     159784.2    348.50047    348.50047 
Loop time of 62.6667 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.379 ns/day, 17.407 hours/ns, 15.957 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.984     | 61.984     | 61.984     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079772   | 0.079772   | 0.079772   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56647    | 0.56647    | 0.56647    |   0.0 |  0.90
Other   |            | 0.0366     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5024 ave 5024 max 5024 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:  226416 ave 226416 max 226416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226416
Ave neighs/atom = 28.302
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 = 273.165366831495, Press = -4.4717172239391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36463.689   -36463.689    -36743.98    -36743.98    271.08713    271.08713     159784.2     159784.2    348.50047    348.50047 
   14000   -36470.366   -36470.366   -36751.193   -36751.193    271.60468    271.60468    159788.78    159788.78    495.83745    495.83745 
Loop time of 56.0223 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.542 ns/day, 15.562 hours/ns, 17.850 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.346     | 55.346     | 55.346     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046724   | 0.046724   | 0.046724   |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.59298    | 0.59298    | 0.59298    |   0.0 |  1.06
Other   |            | 0.03633    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5051 ave 5051 max 5051 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:  226706 ave 226706 max 226706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226706
Ave neighs/atom = 28.3382
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 = 273.280996927028, Press = -2.32438967113684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36470.366   -36470.366   -36751.193   -36751.193    271.60468    271.60468    159788.78    159788.78    495.83745    495.83745 
   15000   -36472.652   -36472.652   -36756.284   -36756.284    274.31888    274.31888    159874.85    159874.85   -72.997842   -72.997842 
Loop time of 55.337 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.561 ns/day, 15.371 hours/ns, 18.071 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.66      | 54.66      | 54.66      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04697    | 0.04697    | 0.04697    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.5722     | 0.5722     | 0.5722     |   0.0 |  1.03
Other   |            | 0.05734    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5069 ave 5069 max 5069 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:  226738 ave 226738 max 226738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226738
Ave neighs/atom = 28.3422
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 = 273.18042496076, Press = -2.39519647854268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36472.652   -36472.652   -36756.284   -36756.284    274.31888    274.31888    159874.85    159874.85   -72.997842   -72.997842 
   16000   -36469.914   -36469.914   -36752.433   -36752.433     273.2423     273.2423    159880.33    159880.33   -69.501579   -69.501579 
Loop time of 62.0431 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.393 ns/day, 17.234 hours/ns, 16.118 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.337     | 61.337     | 61.337     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066587   | 0.066587   | 0.066587   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.60292    | 0.60292    | 0.60292    |   0.0 |  0.97
Other   |            | 0.03699    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5029 ave 5029 max 5029 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:  226514 ave 226514 max 226514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226514
Ave neighs/atom = 28.3143
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 = 273.158107575475, Press = -3.17274994431192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36469.914   -36469.914   -36752.433   -36752.433     273.2423     273.2423    159880.33    159880.33   -69.501579   -69.501579 
   17000   -36478.844   -36478.844   -36754.782   -36754.782    266.87696    266.87696    159804.91    159804.91    227.32663    227.32663 
Loop time of 71.8695 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.202 ns/day, 19.964 hours/ns, 13.914 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.967     | 70.967     | 70.967     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0659     | 0.0659     | 0.0659     |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.78026    | 0.78026    | 0.78026    |   0.0 |  1.09
Other   |            | 0.05584    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5041 ave 5041 max 5041 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:  226556 ave 226556 max 226556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226556
Ave neighs/atom = 28.3195
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 = 273.127731537743, Press = -1.65615202727197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36478.844   -36478.844   -36754.782   -36754.782    266.87696    266.87696    159804.91    159804.91    227.32663    227.32663 
   18000   -36470.451   -36470.451   -36752.823   -36752.823    273.09935    273.09935    159939.16    159939.16   -290.62571   -290.62571 
Loop time of 72.3993 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.193 ns/day, 20.111 hours/ns, 13.812 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.439     | 71.439     | 71.439     |   0.0 | 98.67
Neigh   | 0.038147   | 0.038147   | 0.038147   |   0.0 |  0.05
Comm    | 0.10659    | 0.10659    | 0.10659    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.74009    | 0.74009    | 0.74009    |   0.0 |  1.02
Other   |            | 0.07573    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5041 ave 5041 max 5041 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:  226626 ave 226626 max 226626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226626
Ave neighs/atom = 28.3283
Neighbor list builds = 1
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 = 273.123012094951, Press = -1.60770622622074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36470.451   -36470.451   -36752.823   -36752.823    273.09935    273.09935    159939.16    159939.16   -290.62571   -290.62571 
   19000   -36462.984   -36462.984   -36750.874   -36750.874    278.43572    278.43572    160023.48    160023.48   -862.64213   -862.64213 
Loop time of 72.104 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.198 ns/day, 20.029 hours/ns, 13.869 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.524     | 71.524     | 71.524     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065149   | 0.065149   | 0.065149   |   0.0 |  0.09
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.459      | 0.459      | 0.459      |   0.0 |  0.64
Other   |            | 0.0559     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5050 ave 5050 max 5050 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:  226548 ave 226548 max 226548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226548
Ave neighs/atom = 28.3185
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 = 273.19257106086, Press = -1.73976779676189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36462.984   -36462.984   -36750.874   -36750.874    278.43572    278.43572    160023.48    160023.48   -862.64213   -862.64213 
   20000   -36469.221   -36469.221   -36752.526   -36752.526    274.00253    274.00253    159869.31    159869.31    108.32493    108.32493 
Loop time of 68.4269 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.263 ns/day, 19.007 hours/ns, 14.614 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.785     | 67.785     | 67.785     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1055     | 0.1055     | 0.1055     |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.49999    | 0.49999    | 0.49999    |   0.0 |  0.73
Other   |            | 0.03589    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5046 ave 5046 max 5046 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:  226578 ave 226578 max 226578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226578
Ave neighs/atom = 28.3223
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 = 273.220933958646, Press = -2.8699903459422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36469.221   -36469.221   -36752.526   -36752.526    274.00253    274.00253    159869.31    159869.31    108.32493    108.32493 
   21000   -36476.594   -36476.594   -36754.618   -36754.618    268.89404    268.89404    159762.87    159762.87    454.99358    454.99358 
Loop time of 71.4173 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.838 hours/ns, 14.002 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.551     | 70.551     | 70.551     |   0.0 | 98.79
Neigh   | 0.12074    | 0.12074    | 0.12074    |   0.0 |  0.17
Comm    | 0.087579   | 0.087579   | 0.087579   |   0.0 |  0.12
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.54161    | 0.54161    | 0.54161    |   0.0 |  0.76
Other   |            | 0.1161     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5043 ave 5043 max 5043 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:  226482 ave 226482 max 226482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226482
Ave neighs/atom = 28.3102
Neighbor list builds = 3
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 = 273.193818683473, Press = -1.46759181661311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36476.594   -36476.594   -36754.618   -36754.618    268.89404    268.89404    159762.87    159762.87    454.99358    454.99358 
   22000   -36472.595   -36472.595   -36754.744   -36754.744    272.88376    272.88376    159984.06    159984.06     -636.566     -636.566 
Loop time of 64.7309 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.335 ns/day, 17.981 hours/ns, 15.449 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.821     | 63.821     | 63.821     |   0.0 | 98.59
Neigh   | 0.081228   | 0.081228   | 0.081228   |   0.0 |  0.13
Comm    | 0.12541    | 0.12541    | 0.12541    |   0.0 |  0.19
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.62765    | 0.62765    | 0.62765    |   0.0 |  0.97
Other   |            | 0.07533    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5046 ave 5046 max 5046 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:  226798 ave 226798 max 226798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226798
Ave neighs/atom = 28.3498
Neighbor list builds = 2
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 = 273.217591787171, Press = -1.75183721011972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36472.595   -36472.595   -36754.744   -36754.744    272.88376    272.88376    159984.06    159984.06     -636.566     -636.566 
   23000   -36461.398   -36461.398    -36750.33    -36750.33    279.44388    279.44388    159850.69    159850.69    306.44077    306.44077 
Loop time of 77.6464 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.113 ns/day, 21.568 hours/ns, 12.879 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.752     | 76.752     | 76.752     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13547    | 0.13547    | 0.13547    |   0.0 |  0.17
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.68441    | 0.68441    | 0.68441    |   0.0 |  0.88
Other   |            | 0.07459    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5042 ave 5042 max 5042 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:  226510 ave 226510 max 226510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226510
Ave neighs/atom = 28.3137
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 = 273.247131703908, Press = -1.23661518221209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36461.398   -36461.398    -36750.33    -36750.33    279.44388    279.44388    159850.69    159850.69    306.44077    306.44077 
   24000   -36474.562   -36474.562   -36751.523   -36751.523     267.8665     267.8665    159806.57    159806.57    339.20627    339.20627 
Loop time of 77.664 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.112 ns/day, 21.573 hours/ns, 12.876 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.864     | 76.864     | 76.864     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12437    | 0.12437    | 0.12437    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58073    | 0.58073    | 0.58073    |   0.0 |  0.75
Other   |            | 0.0949     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5046 ave 5046 max 5046 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:  226586 ave 226586 max 226586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226586
Ave neighs/atom = 28.3233
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 = 273.251547679844, Press = -0.731822196879611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36474.562   -36474.562   -36751.523   -36751.523     267.8665     267.8665    159806.57    159806.57    339.20627    339.20627 
   25000   -36469.245   -36469.245   -36753.032   -36753.032    274.46846    274.46846    159854.14    159854.14    72.010445    72.010445 
Loop time of 77 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.122 ns/day, 21.389 hours/ns, 12.987 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.138     | 76.138     | 76.138     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12458    | 0.12458    | 0.12458    |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.66174    | 0.66174    | 0.66174    |   0.0 |  0.86
Other   |            | 0.07529    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5036 ave 5036 max 5036 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:  226748 ave 226748 max 226748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226748
Ave neighs/atom = 28.3435
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 = 273.232737500867, Press = -1.44386168065483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36469.245   -36469.245   -36753.032   -36753.032    274.46846    274.46846    159854.14    159854.14    72.010445    72.010445 
   26000   -36468.343   -36468.343   -36754.595   -36754.595    276.85251    276.85251    159849.12    159849.12    295.95746    295.95746 
Loop time of 74.8764 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.154 ns/day, 20.799 hours/ns, 13.355 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.151     | 74.151     | 74.151     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.105      | 0.105      | 0.105      |   0.0 |  0.14
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.53947    | 0.53947    | 0.53947    |   0.0 |  0.72
Other   |            | 0.08055    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5040 ave 5040 max 5040 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:  226540 ave 226540 max 226540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226540
Ave neighs/atom = 28.3175
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 = 273.190376128067, Press = -0.856175674846613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36468.343   -36468.343   -36754.595   -36754.595    276.85251    276.85251    159849.12    159849.12    295.95746    295.95746 
   27000   -36461.817   -36461.817   -36746.829   -36746.829    275.65347    275.65347    159840.38    159840.38    71.661629    71.661629 
Loop time of 72.8252 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.186 ns/day, 20.229 hours/ns, 13.732 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.01      | 72.01      | 72.01      |   0.0 | 98.88
Neigh   | 0.080358   | 0.080358   | 0.080358   |   0.0 |  0.11
Comm    | 0.065184   | 0.065184   | 0.065184   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.61504    | 0.61504    | 0.61504    |   0.0 |  0.84
Other   |            | 0.05462    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5036 ave 5036 max 5036 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:  226688 ave 226688 max 226688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226688
Ave neighs/atom = 28.336
Neighbor list builds = 2
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 = 273.179840219135, Press = -1.35896476024321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36461.817   -36461.817   -36746.829   -36746.829    275.65347    275.65347    159840.38    159840.38    71.661629    71.661629 
   28000   -36470.016   -36470.016   -36752.767   -36752.767    273.46554    273.46554    159763.51    159763.51    610.25562    610.25562 
Loop time of 69.8335 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.237 ns/day, 19.398 hours/ns, 14.320 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.119     | 69.119     | 69.119     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08448    | 0.08448    | 0.08448    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.59426    | 0.59426    | 0.59426    |   0.0 |  0.85
Other   |            | 0.03604    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5049 ave 5049 max 5049 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:  226766 ave 226766 max 226766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226766
Ave neighs/atom = 28.3457
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
159888.511251508

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0