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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.614959037303926*${_u_distance}
variable latticeconst_converted equal 3.614959037303926*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61495903730393
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000483036 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47240.0274640107    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.0274640107*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.0274640107 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 = 7.71575
  ghost atom cutoff = 7.71575
  binsize = 3.85788, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.71575
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.123   -14029.123   -14159.979   -14159.979       253.15       253.15    47240.027    47240.027    2977.0485    2977.0485 
    1000   -13881.555   -13881.555   -14015.841   -14015.841    259.78535    259.78535    48483.511    48483.511   -3624.5027   -3624.5027 
Loop time of 24.7921 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.485 ns/day, 6.887 hours/ns, 40.335 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    | 24.435     | 24.435     | 24.435     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072727   | 0.072727   | 0.072727   |   0.0 |  0.29
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26294    | 0.26294    | 0.26294    |   0.0 |  1.06
Other   |            | 0.02139    |            |       |  0.09

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13881.555   -13881.555   -14015.841   -14015.841    259.78535    259.78535    48483.511    48483.511   -3624.5027   -3624.5027 
    2000   -13895.786   -13895.786   -14024.279   -14024.279    248.57799    248.57799    48248.312    48248.312    1029.2687    1029.2687 
Loop time of 24.6151 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.510 ns/day, 6.838 hours/ns, 40.626 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    | 24.217     | 24.217     | 24.217     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24393    | 0.24393    | 0.24393    |   0.0 |  0.99
Other   |            | 0.04133    |            |       |  0.17

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:  621764 ave 621764 max 621764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621764
Ave neighs/atom = 155.441
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13895.786   -13895.786   -14024.279   -14024.279    248.57799    248.57799    48248.312    48248.312    1029.2687    1029.2687 
    3000   -13887.874   -13887.874   -14018.035   -14018.035    251.80418    251.80418    48354.325    48354.325   -784.62963   -784.62963 
Loop time of 24.4452 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.534 ns/day, 6.790 hours/ns, 40.908 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.989     | 23.989     | 23.989     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11198    | 0.11198    | 0.11198    |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32327    | 0.32327    | 0.32327    |   0.0 |  1.32
Other   |            | 0.02115    |            |       |  0.09

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:  627414 ave 627414 max 627414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627414
Ave neighs/atom = 156.853
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13887.874   -13887.874   -14018.035   -14018.035    251.80418    251.80418    48354.325    48354.325   -784.62963   -784.62963 
    4000   -13892.138   -13892.138   -14023.665   -14023.665    254.44769    254.44769    48334.289    48334.289   -1152.4313   -1152.4313 
Loop time of 24.5767 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.516 ns/day, 6.827 hours/ns, 40.689 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    | 24.138     | 24.138     | 24.138     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093157   | 0.093157   | 0.093157   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30425    | 0.30425    | 0.30425    |   0.0 |  1.24
Other   |            | 0.04154    |            |       |  0.17

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:  624816 ave 624816 max 624816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624816
Ave neighs/atom = 156.204
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13892.138   -13892.138   -14023.665   -14023.665    254.44769    254.44769    48334.289    48334.289   -1152.4313   -1152.4313 
    5000   -13888.508   -13888.508   -14021.223   -14021.223    256.74618    256.74618    48313.582    48313.582   -12.466056   -12.466056 
Loop time of 24.5025 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.526 ns/day, 6.806 hours/ns, 40.812 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    | 23.894     | 23.894     | 23.894     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13253    | 0.13253    | 0.13253    |   0.0 |  0.54
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.44461    | 0.44461    | 0.44461    |   0.0 |  1.81
Other   |            | 0.03125    |            |       |  0.13

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:  625694 ave 625694 max 625694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625694
Ave neighs/atom = 156.423
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 = 255.285810445965, Press = 137.820107002963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13888.508   -13888.508   -14021.223   -14021.223    256.74618    256.74618    48313.582    48313.582   -12.466056   -12.466056 
    6000   -13892.369   -13892.369   -14023.655   -14023.655    253.98267    253.98267    48303.874    48303.874   -125.69182   -125.69182 
Loop time of 24.4821 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.529 ns/day, 6.801 hours/ns, 40.846 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.027     | 24.027     | 24.027     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073106   | 0.073106   | 0.073106   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36024    | 0.36024    | 0.36024    |   0.0 |  1.47
Other   |            | 0.02134    |            |       |  0.09

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:  626134 ave 626134 max 626134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626134
Ave neighs/atom = 156.534
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 = 252.968157775892, Press = 12.5603018513802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13892.369   -13892.369   -14023.655   -14023.655    253.98267    253.98267    48303.874    48303.874   -125.69182   -125.69182 
    7000   -13888.826   -13888.826   -14021.524   -14021.524    256.71331    256.71331    48322.816    48322.816    -173.3411    -173.3411 
Loop time of 24.2847 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.558 ns/day, 6.746 hours/ns, 41.178 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.863     | 23.863     | 23.863     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11261    | 0.11261    | 0.11261    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2884     | 0.2884     | 0.2884     |   0.0 |  1.19
Other   |            | 0.02117    |            |       |  0.09

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:  625930 ave 625930 max 625930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625930
Ave neighs/atom = 156.482
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 = 253.325739478766, Press = -1.13722608460754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13888.826   -13888.826   -14021.524   -14021.524    256.71331    256.71331    48322.816    48322.816    -173.3411    -173.3411 
    8000   -13891.232   -13891.232   -14022.339   -14022.339    253.63543    253.63543     48274.96     48274.96    831.37526    831.37526 
Loop time of 22.2337 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.886 ns/day, 6.176 hours/ns, 44.977 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.777     | 21.777     | 21.777     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12801    | 0.12801    | 0.12801    |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30753    | 0.30753    | 0.30753    |   0.0 |  1.38
Other   |            | 0.02127    |            |       |  0.10

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:  625286 ave 625286 max 625286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625286
Ave neighs/atom = 156.321
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 = 253.069314443248, Press = -13.5843455978975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13891.232   -13891.232   -14022.339   -14022.339    253.63543    253.63543     48274.96     48274.96    831.37526    831.37526 
    9000   -13890.964   -13890.964   -14021.524   -14021.524    252.57705    252.57705        48295        48295    363.85918    363.85918 
Loop time of 21.0892 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.097 ns/day, 5.858 hours/ns, 47.418 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.746     | 20.746     | 20.746     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093107   | 0.093107   | 0.093107   |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22853    | 0.22853    | 0.22853    |   0.0 |  1.08
Other   |            | 0.02126    |            |       |  0.10

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:  626840 ave 626840 max 626840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626840
Ave neighs/atom = 156.71
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.211840127323, Press = -8.17897403323586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13890.964   -13890.964   -14021.524   -14021.524    252.57705    252.57705        48295        48295    363.85918    363.85918 
   10000    -13891.04    -13891.04    -14019.25    -14019.25    248.03144    248.03144    48364.526    48364.526   -1201.5942   -1201.5942 
Loop time of 17.3648 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.976 ns/day, 4.824 hours/ns, 57.588 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.033     | 17.033     | 17.033     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052799   | 0.052799   | 0.052799   |   0.0 |  0.30
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.25766    | 0.25766    | 0.25766    |   0.0 |  1.48
Other   |            | 0.02105    |            |       |  0.12

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:  626116 ave 626116 max 626116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626116
Ave neighs/atom = 156.529
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 = 253.386151298103, Press = -1.64527439284451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13891.04    -13891.04    -14019.25    -14019.25    248.03144    248.03144    48364.526    48364.526   -1201.5942   -1201.5942 
   11000   -13895.289   -13895.289   -14024.196   -14024.196    249.37941    249.37941    48290.386    48290.386    134.80224    134.80224 
Loop time of 17.4655 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.947 ns/day, 4.852 hours/ns, 57.256 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.124     | 17.124     | 17.124     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09263    | 0.09263    | 0.09263    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22755    | 0.22755    | 0.22755    |   0.0 |  1.30
Other   |            | 0.02107    |            |       |  0.12

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:  624524 ave 624524 max 624524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624524
Ave neighs/atom = 156.131
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 = 253.401656794549, Press = 1.16713068276917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13895.289   -13895.289   -14024.196   -14024.196    249.37941    249.37941    48290.386    48290.386    134.80224    134.80224 
   12000   -13889.821   -13889.821   -14020.746   -14020.746    253.28307    253.28307    48360.901    48360.901   -1256.8802   -1256.8802 
Loop time of 20.0921 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.300 ns/day, 5.581 hours/ns, 49.771 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.664     | 19.664     | 19.664     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15324    | 0.15324    | 0.15324    |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25419    | 0.25419    | 0.25419    |   0.0 |  1.27
Other   |            | 0.02103    |            |       |  0.10

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:  626384 ave 626384 max 626384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626384
Ave neighs/atom = 156.596
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 = 253.158271588262, Press = 2.48628640359217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13889.821   -13889.821   -14020.746   -14020.746    253.28307    253.28307    48360.901    48360.901   -1256.8802   -1256.8802 
   13000   -13893.487   -13893.487   -14023.575   -14023.575    251.66393    251.66393     48248.04     48248.04    1198.4107    1198.4107 
Loop time of 17.6404 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.898 ns/day, 4.900 hours/ns, 56.688 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.298     | 17.298     | 17.298     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07278    | 0.07278    | 0.07278    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2481     | 0.2481     | 0.2481     |   0.0 |  1.41
Other   |            | 0.02124    |            |       |  0.12

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:  624790 ave 624790 max 624790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624790
Ave neighs/atom = 156.197
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 = 253.088152653462, Press = 3.16071162071161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13893.487   -13893.487   -14023.575   -14023.575    251.66393    251.66393     48248.04     48248.04    1198.4107    1198.4107 
   14000   -13888.171   -13888.171   -14019.433   -14019.433    253.93485    253.93485    48369.313    48369.313   -1203.1095   -1203.1095 
Loop time of 18.6215 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.640 ns/day, 5.173 hours/ns, 53.701 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.22      | 18.22      | 18.22      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13265    | 0.13265    | 0.13265    |   0.0 |  0.71
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24796    | 0.24796    | 0.24796    |   0.0 |  1.33
Other   |            | 0.02122    |            |       |  0.11

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:  627664 ave 627664 max 627664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627664
Ave neighs/atom = 156.916
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 = 252.936523597297, Press = 2.82186817912549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13888.171   -13888.171   -14019.433   -14019.433    253.93485    253.93485    48369.313    48369.313   -1203.1095   -1203.1095 
   15000   -13892.125   -13892.125   -14024.384   -14024.384     255.8632     255.8632    48262.561    48262.561    490.84779    490.84779 
Loop time of 16.9037 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.111 ns/day, 4.695 hours/ns, 59.159 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.603     | 16.603     | 16.603     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052766   | 0.052766   | 0.052766   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22677    | 0.22677    | 0.22677    |   0.0 |  1.34
Other   |            | 0.02152    |            |       |  0.13

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:  624616 ave 624616 max 624616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624616
Ave neighs/atom = 156.154
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 = 252.95454619914, Press = 1.55870467953281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13892.125   -13892.125   -14024.384   -14024.384     255.8632     255.8632    48262.561    48262.561    490.84779    490.84779 
   16000   -13890.608   -13890.608   -14021.494   -14021.494     253.2071     253.2071    48289.989    48289.989      582.233      582.233 
Loop time of 16.8979 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.113 ns/day, 4.694 hours/ns, 59.179 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.494     | 16.494     | 16.494     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093772   | 0.093772   | 0.093772   |   0.0 |  0.55
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28667    | 0.28667    | 0.28667    |   0.0 |  1.70
Other   |            | 0.02326    |            |       |  0.14

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:  627398 ave 627398 max 627398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627398
Ave neighs/atom = 156.85
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 = 252.932749491872, Press = 1.49932473550154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13890.608   -13890.608   -14021.494   -14021.494     253.2071     253.2071    48289.989    48289.989      582.233      582.233 
   17000   -13888.831   -13888.831   -14020.724   -14020.724    255.15534    255.15534     48298.94     48298.94    600.79383    600.79383 
Loop time of 17.1561 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.036 ns/day, 4.766 hours/ns, 58.288 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.813     | 16.813     | 16.813     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073215   | 0.073215   | 0.073215   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2483     | 0.2483     | 0.2483     |   0.0 |  1.45
Other   |            | 0.02175    |            |       |  0.13

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:  626622 ave 626622 max 626622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626622
Ave neighs/atom = 156.655
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 = 252.944375097697, Press = 0.100581516041835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13888.831   -13888.831   -14020.724   -14020.724    255.15534    255.15534     48298.94     48298.94    600.79383    600.79383 
   18000   -13893.825   -13893.825   -14022.389   -14022.389    248.71596    248.71596    48279.849    48279.849    581.37229    581.37229 
Loop time of 17.2723 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.002 ns/day, 4.798 hours/ns, 57.896 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.959     | 16.959     | 16.959     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05268    | 0.05268    | 0.05268    |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23988    | 0.23988    | 0.23988    |   0.0 |  1.39
Other   |            | 0.02114    |            |       |  0.12

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:  626664 ave 626664 max 626664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626664
Ave neighs/atom = 156.666
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 = 252.83633456349, Press = -2.8387557609541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13893.825   -13893.825   -14022.389   -14022.389    248.71596    248.71596    48279.849    48279.849    581.37229    581.37229 
   19000   -13888.681   -13888.681   -14021.373   -14021.373    256.70118    256.70118    48352.725    48352.725   -1078.3988   -1078.3988 
Loop time of 17.0695 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.062 ns/day, 4.742 hours/ns, 58.584 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.747     | 16.747     | 16.747     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092477   | 0.092477   | 0.092477   |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20855    | 0.20855    | 0.20855    |   0.0 |  1.22
Other   |            | 0.02117    |            |       |  0.12

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:  626850 ave 626850 max 626850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626850
Ave neighs/atom = 156.713
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 = 252.799771291459, Press = -1.87089284361506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13888.681   -13888.681   -14021.373   -14021.373    256.70118    256.70118    48352.725    48352.725   -1078.3988   -1078.3988 
   20000   -13885.858   -13885.858   -14016.565   -14016.565     252.8628     252.8628    48350.381    48350.381   -297.29114   -297.29114 
Loop time of 15.1184 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.715 ns/day, 4.200 hours/ns, 66.144 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.857     | 14.857     | 14.857     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053222   | 0.053222   | 0.053222   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18732    | 0.18732    | 0.18732    |   0.0 |  1.24
Other   |            | 0.02112    |            |       |  0.14

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:  625192 ave 625192 max 625192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625192
Ave neighs/atom = 156.298
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 = 252.80628175963, Press = -1.78194888060934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13885.858   -13885.858   -14016.565   -14016.565     252.8628     252.8628    48350.381    48350.381   -297.29114   -297.29114 
   21000   -13890.874   -13890.874   -14022.325   -14022.325    254.30109    254.30109    48295.325    48295.325    296.06595    296.06595 
Loop time of 15.7244 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.495 ns/day, 4.368 hours/ns, 63.595 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.424     | 15.424     | 15.424     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072201   | 0.072201   | 0.072201   |   0.0 |  0.46
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2072     | 0.2072     | 0.2072     |   0.0 |  1.32
Other   |            | 0.02107    |            |       |  0.13

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:  624926 ave 624926 max 624926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624926
Ave neighs/atom = 156.232
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 = 252.920927873424, Press = 0.0354542834775112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13890.874   -13890.874   -14022.325   -14022.325    254.30109    254.30109    48295.325    48295.325    296.06595    296.06595 
   22000   -13886.755   -13886.755   -14018.332   -14018.332    254.54601    254.54601    48353.882    48353.882   -718.98003   -718.98003 
Loop time of 16.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.338 ns/day, 4.496 hours/ns, 61.785 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.774     | 15.774     | 15.774     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11276    | 0.11276    | 0.11276    |   0.0 |  0.70
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.27712    | 0.27712    | 0.27712    |   0.0 |  1.71
Other   |            | 0.02115    |            |       |  0.13

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:  626402 ave 626402 max 626402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626402
Ave neighs/atom = 156.601
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 = 252.937175800065, Press = -1.33288858989176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13886.755   -13886.755   -14018.332   -14018.332    254.54601    254.54601    48353.882    48353.882   -718.98003   -718.98003 
   23000   -13891.749   -13891.749   -14020.777   -14020.777    249.61492    249.61492    48388.153    48388.153   -2108.0769   -2108.0769 
Loop time of 15.2807 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.654 ns/day, 4.245 hours/ns, 65.442 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.961     | 14.961     | 14.961     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07274    | 0.07274    | 0.07274    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22641    | 0.22641    | 0.22641    |   0.0 |  1.48
Other   |            | 0.02091    |            |       |  0.14

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:  625070 ave 625070 max 625070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625070
Ave neighs/atom = 156.268
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 = 253.036393477147, Press = -1.84247957240072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13891.749   -13891.749   -14020.777   -14020.777    249.61492    249.61492    48388.153    48388.153   -2108.0769   -2108.0769 
   24000   -13886.347   -13886.347   -14019.703   -14019.703    257.98715    257.98715    48358.212    48358.212   -1153.4576   -1153.4576 
Loop time of 13.9267 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.204 ns/day, 3.869 hours/ns, 71.805 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.667     | 13.667     | 13.667     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052516   | 0.052516   | 0.052516   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1855     | 0.1855     | 0.1855     |   0.0 |  1.33
Other   |            | 0.02131    |            |       |  0.15

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:  624050 ave 624050 max 624050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624050
Ave neighs/atom = 156.012
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 = 253.087335077768, Press = 0.272162877062702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13886.347   -13886.347   -14019.703   -14019.703    257.98715    257.98715    48358.212    48358.212   -1153.4576   -1153.4576 
   25000   -13892.195   -13892.195   -14022.147   -14022.147    251.40085    251.40085    48303.369    48303.369   -87.330981   -87.330981 
Loop time of 18.9402 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.562 ns/day, 5.261 hours/ns, 52.798 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    | 18.539     | 18.539     | 18.539     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092684   | 0.092684   | 0.092684   |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28779    | 0.28779    | 0.28779    |   0.0 |  1.52
Other   |            | 0.02113    |            |       |  0.11

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:  624392 ave 624392 max 624392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624392
Ave neighs/atom = 156.098
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
48310.4918460176

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0