# 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 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11269.142   -11269.142   -11399.998   -11399.998       253.15       253.15    68399.992    68399.992    2043.4567    2043.4567 
    1000   -11121.768   -11121.768   -11257.799   -11257.799    263.16255    263.16255    69632.915    69632.915     1102.701     1102.701 
Loop time of 33.9096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.419 hours/ns, 29.490 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.312     | 33.312     | 33.312     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050806   | 0.050806   | 0.050806   |   0.0 |  0.15
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.47641    | 0.47641    | 0.47641    |   0.0 |  1.40
Other   |            | 0.07072    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11121.768   -11121.768   -11257.799   -11257.799    263.16255    263.16255    69632.915    69632.915     1102.701     1102.701 
    2000   -11138.994   -11138.994   -11267.657   -11267.657    248.90726    248.90726    69612.416    69612.416    104.35179    104.35179 
Loop time of 35.0238 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.294     | 34.294     | 34.294     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1116     | 0.1116     | 0.1116     |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.55709    | 0.55709    | 0.55709    |   0.0 |  1.59
Other   |            | 0.06111    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  562510 ave 562510 max 562510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562510
Ave neighs/atom = 140.627
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11138.994   -11138.994   -11267.657   -11267.657    248.90726    248.90726    69612.416    69612.416    104.35179    104.35179 
    3000   -11128.646   -11128.646    -11259.69    -11259.69    253.51364    253.51364    69677.158    69677.158    60.614746    60.614746 
Loop time of 34.7389 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.487 ns/day, 9.650 hours/ns, 28.786 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.797     | 33.797     | 33.797     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.58
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.59803    | 0.59803    | 0.59803    |   0.0 |  1.72
Other   |            | 0.1413     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561782 ave 561782 max 561782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561782
Ave neighs/atom = 140.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11128.646   -11128.646    -11259.69    -11259.69    253.51364    253.51364    69677.158    69677.158    60.614746    60.614746 
    4000   -11136.886   -11136.886   -11268.407   -11268.407    254.43662    254.43662    69677.979    69677.979   -897.57909   -897.57909 
Loop time of 34.5768 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.499 ns/day, 9.605 hours/ns, 28.921 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.97      | 33.97      | 33.97      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.44
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4152     | 0.4152     | 0.4152     |   0.0 |  1.20
Other   |            | 0.04087    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  561720 ave 561720 max 561720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561720
Ave neighs/atom = 140.43
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11136.886   -11136.886   -11268.407   -11268.407    254.43662    254.43662    69677.979    69677.979   -897.57909   -897.57909 
    5000   -11128.553   -11128.553    -11261.68    -11261.68    257.54384    257.54384     69692.12     69692.12    -321.8735    -321.8735 
Loop time of 33.9576 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.544 ns/day, 9.433 hours/ns, 29.448 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.163     | 33.163     | 33.163     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17286    | 0.17286    | 0.17286    |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54012    | 0.54012    | 0.54012    |   0.0 |  1.59
Other   |            | 0.08132    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561536 ave 561536 max 561536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561536
Ave neighs/atom = 140.384
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 = 255.911690741849, Press = -38.258349328917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11128.553   -11128.553    -11261.68    -11261.68    257.54384    257.54384     69692.12     69692.12    -321.8735    -321.8735 
    6000   -11136.671   -11136.671   -11266.398   -11266.398      250.967      250.967    69585.079    69585.079    604.81708    604.81708 
Loop time of 32.2615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.678 ns/day, 8.962 hours/ns, 30.997 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.465     | 31.465     | 31.465     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13204    | 0.13204    | 0.13204    |   0.0 |  0.41
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.58339    | 0.58339    | 0.58339    |   0.0 |  1.81
Other   |            | 0.08104    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  561706 ave 561706 max 561706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561706
Ave neighs/atom = 140.427
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 = 253.674508723387, Press = -16.9885162978409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11136.671   -11136.671   -11266.398   -11266.398      250.967      250.967    69585.079    69585.079    604.81708    604.81708 
    7000   -11129.426   -11129.426   -11263.601   -11263.601     259.5714     259.5714    69596.278    69596.278    913.27614    913.27614 
Loop time of 32.9908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.619 ns/day, 9.164 hours/ns, 30.311 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.333     | 32.333     | 32.333     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17233    | 0.17233    | 0.17233    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4447     | 0.4447     | 0.4447     |   0.0 |  1.35
Other   |            | 0.04113    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  561840 ave 561840 max 561840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561840
Ave neighs/atom = 140.46
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 = 253.308305560605, Press = 0.643001564518954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11129.426   -11129.426   -11263.601   -11263.601     259.5714     259.5714    69596.278    69596.278    913.27614    913.27614 
    8000   -11134.546   -11134.546   -11265.723   -11265.723    253.77131    253.77131    69582.909    69582.909    832.83042    832.83042 
Loop time of 32.4694 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.661 ns/day, 9.019 hours/ns, 30.798 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.739     | 31.739     | 31.739     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1725     | 0.1725     | 0.1725     |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53635    | 0.53635    | 0.53635    |   0.0 |  1.65
Other   |            | 0.02104    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  562070 ave 562070 max 562070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562070
Ave neighs/atom = 140.518
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 = 253.45684371855, Press = 4.17658139192926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11134.546   -11134.546   -11265.723   -11265.723    253.77131    253.77131    69582.909    69582.909    832.83042    832.83042 
    9000   -11131.903   -11131.903   -11265.613   -11265.613    258.66993    258.66993    69568.195    69568.195    1018.7567    1018.7567 
Loop time of 32.9157 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.143 hours/ns, 30.381 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.172     | 32.172     | 32.172     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25587    | 0.25587    | 0.25587    |   0.0 |  0.78
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.42194    | 0.42194    | 0.42194    |   0.0 |  1.28
Other   |            | 0.06579    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  561808 ave 561808 max 561808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561808
Ave neighs/atom = 140.452
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 = 253.474334521666, Press = -3.08421893664001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11131.903   -11131.903   -11265.613   -11265.613    258.66993    258.66993    69568.195    69568.195    1018.7567    1018.7567 
   10000   -11133.297   -11133.297   -11263.515   -11263.515    251.91481    251.91481    69635.876    69635.876    222.29335    222.29335 
Loop time of 33.1527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.606 ns/day, 9.209 hours/ns, 30.163 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.53      | 32.53      | 32.53      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11184    | 0.11184    | 0.11184    |   0.0 |  0.34
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.44975    | 0.44975    | 0.44975    |   0.0 |  1.36
Other   |            | 0.06083    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  561856 ave 561856 max 561856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561856
Ave neighs/atom = 140.464
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 = 253.228053360695, Press = 2.29098966144151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11133.297   -11133.297   -11263.515   -11263.515    251.91481    251.91481    69635.876    69635.876    222.29335    222.29335 
   11000   -11131.789   -11131.789   -11262.215   -11262.215     252.3188     252.3188    69657.929    69657.929    40.812796    40.812796 
Loop time of 32.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.643 ns/day, 9.081 hours/ns, 30.588 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.049     | 32.049     | 32.049     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13165    | 0.13165    | 0.13165    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34167    | 0.34167    | 0.34167    |   0.0 |  1.05
Other   |            | 0.1708     |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561588 ave 561588 max 561588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561588
Ave neighs/atom = 140.397
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 = 253.326185180909, Press = 0.808736281231526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11131.789   -11131.789   -11262.215   -11262.215     252.3188     252.3188    69657.929    69657.929    40.812796    40.812796 
   12000   -11137.954   -11137.954   -11265.561   -11265.561    246.86405    246.86405    69614.982    69614.982    233.35575    233.35575 
Loop time of 32.6693 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.645 ns/day, 9.075 hours/ns, 30.610 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.923     | 31.923     | 31.923     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15217    | 0.15217    | 0.15217    |   0.0 |  0.47
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53276    | 0.53276    | 0.53276    |   0.0 |  1.63
Other   |            | 0.06103    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  561798 ave 561798 max 561798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561798
Ave neighs/atom = 140.45
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 = 253.121217877448, Press = -1.45220640248838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11137.954   -11137.954   -11265.561   -11265.561    246.86405    246.86405    69614.982    69614.982    233.35575    233.35575 
   13000   -11132.011   -11132.011   -11262.758   -11262.758    252.93826    252.93826    69637.316    69637.316    325.10113    325.10113 
Loop time of 32.6171 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.659 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.031     | 32.031     | 32.031     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13164    | 0.13164    | 0.13164    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43398    | 0.43398    | 0.43398    |   0.0 |  1.33
Other   |            | 0.02089    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  561910 ave 561910 max 561910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561910
Ave neighs/atom = 140.477
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 = 252.949687814507, Press = -3.82349222141296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11132.011   -11132.011   -11262.758   -11262.758    252.93826    252.93826    69637.316    69637.316    325.10113    325.10113 
   14000   -11133.834   -11133.834   -11264.166   -11264.166    252.13517    252.13517    69567.287    69567.287    1200.8731    1200.8731 
Loop time of 32.2153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.682 ns/day, 8.949 hours/ns, 31.041 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.476     | 31.476     | 31.476     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11207    | 0.11207    | 0.11207    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54603    | 0.54603    | 0.54603    |   0.0 |  1.69
Other   |            | 0.0814     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  561888 ave 561888 max 561888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561888
Ave neighs/atom = 140.472
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 = 253.119244121419, Press = 0.824009788490945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11133.834   -11133.834   -11264.166   -11264.166    252.13517    252.13517    69567.287    69567.287    1200.8731    1200.8731 
   15000   -11134.207   -11134.207   -11263.135   -11263.135    249.41908    249.41908    69643.132    69643.132    206.45978    206.45978 
Loop time of 33.1612 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.211 hours/ns, 30.156 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.442     | 32.442     | 32.442     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21202    | 0.21202    | 0.21202    |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4557     | 0.4557     | 0.4557     |   0.0 |  1.37
Other   |            | 0.05094    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  562050 ave 562050 max 562050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562050
Ave neighs/atom = 140.512
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 = 253.125596607931, Press = 1.74106770334375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11134.207   -11134.207   -11263.135   -11263.135    249.41908    249.41908    69643.132    69643.132    206.45978    206.45978 
   16000   -11130.329   -11130.329   -11264.278   -11264.278    259.13364    259.13364    69701.465    69701.465   -703.65063   -703.65063 
Loop time of 31.6844 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.801 hours/ns, 31.561 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.071     | 31.071     | 31.071     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1721     | 0.1721     | 0.1721     |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38041    | 0.38041    | 0.38041    |   0.0 |  1.20
Other   |            | 0.06126    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  561762 ave 561762 max 561762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561762
Ave neighs/atom = 140.44
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 = 253.109234747929, Press = 0.686528960436096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11130.329   -11130.329   -11264.278   -11264.278    259.13364    259.13364    69701.465    69701.465   -703.65063   -703.65063 
   17000   -11134.549   -11134.549   -11263.167   -11263.167    248.82046    248.82046    69659.448    69659.448   -37.132004   -37.132004 
Loop time of 30.0075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.879 ns/day, 8.335 hours/ns, 33.325 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.242     | 29.242     | 29.242     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1215     | 0.1215     | 0.1215     |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.60298    | 0.60298    | 0.60298    |   0.0 |  2.01
Other   |            | 0.04122    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  561562 ave 561562 max 561562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561562
Ave neighs/atom = 140.391
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 = 253.164502345252, Press = -0.292566000396682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11134.549   -11134.549   -11263.167   -11263.167    248.82046    248.82046    69659.448    69659.448   -37.132004   -37.132004 
   18000   -11132.291   -11132.291   -11262.536   -11262.536    251.96935    251.96935     69659.24     69659.24    42.735869    42.735869 
Loop time of 30.7267 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.535 hours/ns, 32.545 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.1       | 30.1       | 30.1       |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11193    | 0.11193    | 0.11193    |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.49367    | 0.49367    | 0.49367    |   0.0 |  1.61
Other   |            | 0.02156    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  562044 ave 562044 max 562044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562044
Ave neighs/atom = 140.511
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 = 253.266591377283, Press = 1.43297651221097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11132.291   -11132.291   -11262.536   -11262.536    251.96935    251.96935     69659.24     69659.24    42.735869    42.735869 
   19000   -11135.103   -11135.103   -11263.936   -11263.936    249.23735    249.23735    69687.507    69687.507   -596.07349   -596.07349 
Loop time of 30.1568 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.865 ns/day, 8.377 hours/ns, 33.160 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.595     | 29.595     | 29.595     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12375    | 0.12375    | 0.12375    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39647    | 0.39647    | 0.39647    |   0.0 |  1.31
Other   |            | 0.04117    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  561852 ave 561852 max 561852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561852
Ave neighs/atom = 140.463
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 = 253.25326671634, Press = 1.99657219213758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11135.103   -11135.103   -11263.936   -11263.936    249.23735    249.23735    69687.507    69687.507   -596.07349   -596.07349 
   20000   -11130.896   -11130.896   -11264.375   -11264.375    258.22439    258.22439    69728.528    69728.528   -1087.4813   -1087.4813 
Loop time of 30.8986 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.583 hours/ns, 32.364 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.265     | 30.265     | 30.265     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21182    | 0.21182    | 0.21182    |   0.0 |  0.69
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36129    | 0.36129    | 0.36129    |   0.0 |  1.17
Other   |            | 0.06086    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  561700 ave 561700 max 561700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561700
Ave neighs/atom = 140.425
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 = 253.268222305249, Press = -0.520408571173838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11130.896   -11130.896   -11264.375   -11264.375    258.22439    258.22439    69728.528    69728.528   -1087.4813   -1087.4813 
   21000   -11131.874   -11131.874   -11264.885   -11264.885    257.31919    257.31919    69642.804    69642.804    39.761708    39.761708 
Loop time of 29.8417 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.895 ns/day, 8.289 hours/ns, 33.510 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.085     | 29.085     | 29.085     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23233    | 0.23233    | 0.23233    |   0.0 |  0.78
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44276    | 0.44276    | 0.44276    |   0.0 |  1.48
Other   |            | 0.08194    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  561696 ave 561696 max 561696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561696
Ave neighs/atom = 140.424
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 = 253.18578396854, Press = -2.15616876942275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11131.874   -11131.874   -11264.885   -11264.885    257.31919    257.31919    69642.804    69642.804    39.761708    39.761708 
   22000   -11135.683   -11135.683   -11264.316   -11264.316    248.84911    248.84911    69616.133    69616.133    413.14659    413.14659 
Loop time of 30.2092 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.391 hours/ns, 33.102 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.443     | 29.443     | 29.443     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16212    | 0.16212    | 0.16212    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50304    | 0.50304    | 0.50304    |   0.0 |  1.67
Other   |            | 0.1013     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  561776 ave 561776 max 561776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561776
Ave neighs/atom = 140.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.225337301917, Press = -2.14644137652925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11135.683   -11135.683   -11264.316   -11264.316    248.84911    248.84911    69616.133    69616.133    413.14659    413.14659 
   23000   -11134.222   -11134.222   -11264.004   -11264.004     251.0739     251.0739    69559.269    69559.269    1270.3519    1270.3519 
Loop time of 29.8228 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.897 ns/day, 8.284 hours/ns, 33.531 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.235     | 29.235     | 29.235     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13111    | 0.13111    | 0.13111    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4157     | 0.4157     | 0.4157     |   0.0 |  1.39
Other   |            | 0.04065    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  561928 ave 561928 max 561928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561928
Ave neighs/atom = 140.482
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 = 253.238085193446, Press = -0.581977277675679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11134.222   -11134.222   -11264.004   -11264.004     251.0739     251.0739    69559.269    69559.269    1270.3519    1270.3519 
   24000   -11132.103   -11132.103   -11263.098   -11263.098    253.41896    253.41896    69589.036    69589.036    1038.3194    1038.3194 
Loop time of 29.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.972 ns/day, 8.074 hours/ns, 34.403 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.514     | 28.514     | 28.514     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16128    | 0.16128    | 0.16128    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33105    | 0.33105    | 0.33105    |   0.0 |  1.14
Other   |            | 0.06083    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  562030 ave 562030 max 562030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562030
Ave neighs/atom = 140.507
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 = 253.219079741267, Press = -0.51963612349464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11132.103   -11132.103   -11263.098   -11263.098    253.41896    253.41896    69589.036    69589.036    1038.3194    1038.3194 
   25000   -11131.482   -11131.482   -11265.963   -11265.963    260.16179    260.16179    69529.391    69529.391    1634.8708    1634.8708 
Loop time of 29.0947 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.970 ns/day, 8.082 hours/ns, 34.370 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.51      | 28.51      | 28.51      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11161    | 0.11161    | 0.11161    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43221    | 0.43221    | 0.43221    |   0.0 |  1.49
Other   |            | 0.04119    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  562114 ave 562114 max 562114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562114
Ave neighs/atom = 140.529
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 = 253.276020583584, Press = -1.14591754168086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11131.482   -11131.482   -11265.963   -11265.963    260.16179    260.16179    69529.391    69529.391    1634.8708    1634.8708 
   26000   -11134.047   -11134.047   -11263.055   -11263.055    249.57625    249.57625    69624.289    69624.289     436.4593     436.4593 
Loop time of 30.2172 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.394 hours/ns, 33.094 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.628     | 29.628     | 29.628     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15163    | 0.15163    | 0.15163    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39626    | 0.39626    | 0.39626    |   0.0 |  1.31
Other   |            | 0.04108    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  562072 ave 562072 max 562072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562072
Ave neighs/atom = 140.518
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 = 253.285864321095, Press = 1.13385970935741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11134.047   -11134.047   -11263.055   -11263.055    249.57625    249.57625    69624.289    69624.289     436.4593     436.4593 
   27000   -11136.341   -11136.341   -11266.855   -11266.855    252.48861    252.48861    69629.376    69629.376   -35.275988   -35.275988 
Loop time of 29.6513 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.236 hours/ns, 33.725 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.135     | 29.135     | 29.135     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.51
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.32326    | 0.32326    | 0.32326    |   0.0 |  1.09
Other   |            | 0.04101    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  561848 ave 561848 max 561848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561848
Ave neighs/atom = 140.462
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 = 253.187511141698, Press = 1.45820055667842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11136.341   -11136.341   -11266.855   -11266.855    252.48861    252.48861    69629.376    69629.376   -35.275988   -35.275988 
   28000   -11132.909   -11132.909   -11263.125   -11263.125    251.91074    251.91074    69645.659    69645.659    158.15832    158.15832 
Loop time of 29.6034 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.919 ns/day, 8.223 hours/ns, 33.780 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.037     | 29.037     | 29.037     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13255    | 0.13255    | 0.13255    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39222    | 0.39222    | 0.39222    |   0.0 |  1.32
Other   |            | 0.04113    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  561690 ave 561690 max 561690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561690
Ave neighs/atom = 140.423
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 = 253.180353138233, Press = 1.36819684197459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11132.909   -11132.909   -11263.125   -11263.125    251.91074    251.91074    69645.659    69645.659    158.15832    158.15832 
   29000   -11132.072   -11132.072   -11265.479   -11265.479    258.08356    258.08356    69619.428    69619.428    283.64601    283.64601 
Loop time of 28.0637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.079 ns/day, 7.795 hours/ns, 35.633 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.537     | 27.537     | 27.537     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09451    | 0.09451    | 0.09451    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39108    | 0.39108    | 0.39108    |   0.0 |  1.39
Other   |            | 0.041      |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  561876 ave 561876 max 561876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561876
Ave neighs/atom = 140.469
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
69650.4696838466

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0