# 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 4.086000084877014*${_u_distance}
variable latticeconst_converted equal 4.086000084877014*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08600008487701
Lattice spacing in x,y,z = 4.086 4.086 4.086
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.86 40.86 40.86)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452042 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_AcklandTichyVitek_1987v2_Ag__MO_055919219575_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 68217.392307166    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68217.392307166*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68217.392307166 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.00431
  ghost atom cutoff = 7.00431
  binsize = 3.50215, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.00431
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11728.581   -11728.581   -11869.776   -11869.776       273.15       273.15    68217.392    68217.392    2211.2517    2211.2517 
    1000   -11582.688   -11582.688   -11728.134   -11728.134    281.37558    281.37558     69741.99     69741.99   -537.71896   -537.71896 
Loop time of 16.7292 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.165 ns/day, 4.647 hours/ns, 59.776 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.174     | 16.174     | 16.174     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077307   | 0.077307   | 0.077307   |   0.0 |  0.46
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43803    | 0.43803    | 0.43803    |   0.0 |  2.62
Other   |            | 0.03984    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11582.688   -11582.688   -11728.134   -11728.134    281.37558    281.37558     69741.99     69741.99   -537.71896   -537.71896 
    2000   -11596.449   -11596.449   -11736.661   -11736.661    271.24831    271.24831    69634.493    69634.493     147.8155     147.8155 
Loop time of 17.9673 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.809 ns/day, 4.991 hours/ns, 55.657 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.481     | 17.481     | 17.481     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068085   | 0.068085   | 0.068085   |   0.0 |  0.38
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.37797    | 0.37797    | 0.37797    |   0.0 |  2.10
Other   |            | 0.04051    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315974 ave 315974 max 315974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315974
Ave neighs/atom = 78.9935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11596.449   -11596.449   -11736.661   -11736.661    271.24831    271.24831    69634.493    69634.493     147.8155     147.8155 
    3000   -11590.612   -11590.612   -11731.565   -11731.565    272.68143    272.68143    69728.074    69728.074   -723.31493   -723.31493 
Loop time of 17.4019 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.965 ns/day, 4.834 hours/ns, 57.465 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    | 16.754     | 16.754     | 16.754     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13132    | 0.13132    | 0.13132    |   0.0 |  0.75
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45635    | 0.45635    | 0.45635    |   0.0 |  2.62
Other   |            | 0.05984    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316052 ave 316052 max 316052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316052
Ave neighs/atom = 79.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11590.612   -11590.612   -11731.565   -11731.565    272.68143    272.68143    69728.074    69728.074   -723.31493   -723.31493 
    4000   -11594.362   -11594.362   -11733.583   -11733.583    269.33329    269.33329    69600.806    69600.806    1234.9806    1234.9806 
Loop time of 15.9044 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.432 ns/day, 4.418 hours/ns, 62.876 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.329     | 15.329     | 15.329     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076492   | 0.076492   | 0.076492   |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3871     | 0.3871     | 0.3871     |   0.0 |  2.43
Other   |            | 0.1117     |            |       |  0.70

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315964 ave 315964 max 315964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315964
Ave neighs/atom = 78.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11594.362   -11594.362   -11733.583   -11733.583    269.33329    269.33329    69600.806    69600.806    1234.9806    1234.9806 
    5000    -11594.56    -11594.56   -11732.861   -11732.861    267.55262    267.55262    69689.367    69689.367   -393.24703   -393.24703 
Loop time of 17.2806 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.000 ns/day, 4.800 hours/ns, 57.868 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.836     | 16.836     | 16.836     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07773    | 0.07773    | 0.07773    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30725    | 0.30725    | 0.30725    |   0.0 |  1.78
Other   |            | 0.05989    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316240 ave 316240 max 316240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316240
Ave neighs/atom = 79.06
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 = 274.505649800973, Press = 350.898134047438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -11594.56    -11594.56   -11732.861   -11732.861    267.55262    267.55262    69689.367    69689.367   -393.24703   -393.24703 
    6000   -11590.792   -11590.792   -11732.891   -11732.891    274.89987    274.89987    69581.939    69581.939    1676.7137    1676.7137 
Loop time of 17.3425 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.982 ns/day, 4.817 hours/ns, 57.662 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    | 16.725     | 16.725     | 16.725     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077675   | 0.077675   | 0.077675   |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50145    | 0.50145    | 0.50145    |   0.0 |  2.89
Other   |            | 0.03866    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316062 ave 316062 max 316062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316062
Ave neighs/atom = 79.0155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.733612993847, Press = 14.6534982537536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11590.792   -11590.792   -11732.891   -11732.891    274.89987    274.89987    69581.939    69581.939    1676.7137    1676.7137 
    7000    -11593.51    -11593.51    -11733.76    -11733.76    271.32243    271.32243     69600.75     69600.75    1128.5728    1128.5728 
Loop time of 17.9593 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.811 ns/day, 4.989 hours/ns, 55.681 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.213     | 17.213     | 17.213     |   0.0 | 95.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11813    | 0.11813    | 0.11813    |   0.0 |  0.66
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.58806    | 0.58806    | 0.58806    |   0.0 |  3.27
Other   |            | 0.04002    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316232 ave 316232 max 316232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316232
Ave neighs/atom = 79.058
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.063465338249, Press = -0.51088623829874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -11593.51    -11593.51    -11733.76    -11733.76    271.32243    271.32243     69600.75     69600.75    1128.5728    1128.5728 
    8000   -11590.017   -11590.017   -11732.558   -11732.558    275.75387    275.75387    69680.472    69680.472   -112.30479   -112.30479 
Loop time of 17.2286 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.015 ns/day, 4.786 hours/ns, 58.043 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.688     | 16.688     | 16.688     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13788    | 0.13788    | 0.13788    |   0.0 |  0.80
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36153    | 0.36153    | 0.36153    |   0.0 |  2.10
Other   |            | 0.0411     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316210 ave 316210 max 316210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316210
Ave neighs/atom = 79.0525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.182652680365, Press = 17.2296800611957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11590.017   -11590.017   -11732.558   -11732.558    275.75387    275.75387    69680.472    69680.472   -112.30479   -112.30479 
    9000   -11595.413   -11595.413   -11735.464   -11735.464    270.93803    270.93803    69621.315    69621.315    508.33527    508.33527 
Loop time of 16.6921 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.176 ns/day, 4.637 hours/ns, 59.909 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.044     | 16.044     | 16.044     |   0.0 | 96.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10401    | 0.10401    | 0.10401    |   0.0 |  0.62
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.50445    | 0.50445    | 0.50445    |   0.0 |  3.02
Other   |            | 0.03966    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316042 ave 316042 max 316042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316042
Ave neighs/atom = 79.0105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.062486530718, Press = -0.306866485225034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11595.413   -11595.413   -11735.464   -11735.464    270.93803    270.93803    69621.315    69621.315    508.33527    508.33527 
   10000   -11591.408   -11591.408   -11733.336   -11733.336    274.57011    274.57011    69634.432    69634.432    667.17908    667.17908 
Loop time of 17.0062 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.081 ns/day, 4.724 hours/ns, 58.802 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    | 16.388     | 16.388     | 16.388     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11046    | 0.11046    | 0.11046    |   0.0 |  0.65
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.46726    | 0.46726    | 0.46726    |   0.0 |  2.75
Other   |            | 0.0399     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316026 ave 316026 max 316026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316026
Ave neighs/atom = 79.0065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.648772829903, Press = -0.0454556111488487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11591.408   -11591.408   -11733.336   -11733.336    274.57011    274.57011    69634.432    69634.432    667.17908    667.17908 
   11000   -11593.881   -11593.881   -11733.958   -11733.958    270.98831    270.98831    69659.806    69659.806     90.81493     90.81493 
Loop time of 17.8781 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.833 ns/day, 4.966 hours/ns, 55.934 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.45      | 17.45      | 17.45      |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057752   | 0.057752   | 0.057752   |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33089    | 0.33089    | 0.33089    |   0.0 |  1.85
Other   |            | 0.03964    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316138 ave 316138 max 316138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316138
Ave neighs/atom = 79.0345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.754484018959, Press = 0.205579960248251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11593.881   -11593.881   -11733.958   -11733.958    270.98831    270.98831    69659.806    69659.806     90.81493     90.81493 
   12000   -11591.916   -11591.916   -11735.459   -11735.459    277.69324    277.69324    69681.403    69681.403   -566.74523   -566.74523 
Loop time of 16.9571 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.095 ns/day, 4.710 hours/ns, 58.972 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    | 16.249     | 16.249     | 16.249     |   0.0 | 95.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087517   | 0.087517   | 0.087517   |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56001    | 0.56001    | 0.56001    |   0.0 |  3.30
Other   |            | 0.06014    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316204 ave 316204 max 316204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316204
Ave neighs/atom = 79.051
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.856214217213, Press = -0.1478556526182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11591.916   -11591.916   -11735.459   -11735.459    277.69324    277.69324    69681.403    69681.403   -566.74523   -566.74523 
   13000   -11600.464   -11600.464   -11739.757   -11739.757    269.47279    269.47279    69574.715    69574.715    687.55253    687.55253 
Loop time of 16.1415 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.353 ns/day, 4.484 hours/ns, 61.952 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.602     | 15.602     | 15.602     |   0.0 | 96.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.138      | 0.138      | 0.138      |   0.0 |  0.85
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3413     | 0.3413     | 0.3413     |   0.0 |  2.11
Other   |            | 0.06001    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315968 ave 315968 max 315968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315968
Ave neighs/atom = 78.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.640814008887, Press = 2.28528105985754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11600.464   -11600.464   -11739.757   -11739.757    269.47279    269.47279    69574.715    69574.715    687.55253    687.55253 
   14000   -11589.503   -11589.503   -11732.551   -11732.551    276.73637    276.73637    69640.823    69640.823    603.39143    603.39143 
Loop time of 16.9744 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.090 ns/day, 4.715 hours/ns, 58.912 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    | 16.515     | 16.515     | 16.515     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057269   | 0.057269   | 0.057269   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36196    | 0.36196    | 0.36196    |   0.0 |  2.13
Other   |            | 0.03962    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316212 ave 316212 max 316212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316212
Ave neighs/atom = 79.053
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.586193742824, Press = 6.43151744474926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11589.503   -11589.503   -11732.551   -11732.551    276.73637    276.73637    69640.823    69640.823    603.39143    603.39143 
   15000   -11593.164   -11593.164   -11733.803   -11733.803    272.07515    272.07515    69724.089    69724.089   -1139.6812   -1139.6812 
Loop time of 17.2792 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.000 ns/day, 4.800 hours/ns, 57.873 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    | 16.742     | 16.742     | 16.742     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097075   | 0.097075   | 0.097075   |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39993    | 0.39993    | 0.39993    |   0.0 |  2.31
Other   |            | 0.03982    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316062 ave 316062 max 316062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316062
Ave neighs/atom = 79.0155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.673214730337, Press = -1.09187131942294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11593.164   -11593.164   -11733.803   -11733.803    272.07515    272.07515    69724.089    69724.089   -1139.6812   -1139.6812 
   16000   -11596.494   -11596.494   -11735.868   -11735.868     269.6293     269.6293    69656.933    69656.933   -201.00124   -201.00124 
Loop time of 17.3185 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.989 ns/day, 4.811 hours/ns, 57.742 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.771     | 16.771     | 16.771     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077256   | 0.077256   | 0.077256   |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45094    | 0.45094    | 0.45094    |   0.0 |  2.60
Other   |            | 0.01974    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315906 ave 315906 max 315906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315906
Ave neighs/atom = 78.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.701963998151, Press = 2.02536271970137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11596.494   -11596.494   -11735.868   -11735.868     269.6293     269.6293    69656.933    69656.933   -201.00124   -201.00124 
   17000   -11590.758   -11590.758   -11731.425   -11731.425    272.12957    272.12957    69676.582    69676.582    114.25638    114.25638 
Loop time of 17.2804 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.000 ns/day, 4.800 hours/ns, 57.869 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    | 16.631     | 16.631     | 16.631     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10811    | 0.10811    | 0.10811    |   0.0 |  0.63
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52142    | 0.52142    | 0.52142    |   0.0 |  3.02
Other   |            | 0.01982    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315982 ave 315982 max 315982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315982
Ave neighs/atom = 78.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.681873089442, Press = 1.2358378574972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11590.758   -11590.758   -11731.425   -11731.425    272.12957    272.12957    69676.582    69676.582    114.25638    114.25638 
   18000   -11595.548   -11595.548   -11737.871   -11737.871    275.33464    275.33464    69537.857    69537.857    1680.8852    1680.8852 
Loop time of 16.7048 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.172 ns/day, 4.640 hours/ns, 59.863 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.085     | 16.085     | 16.085     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0781     | 0.0781     | 0.0781     |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52203    | 0.52203    | 0.52203    |   0.0 |  3.13
Other   |            | 0.01977    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316112 ave 316112 max 316112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316112
Ave neighs/atom = 79.028
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.668858309371, Press = 2.542291911943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11595.548   -11595.548   -11737.871   -11737.871    275.33464    275.33464    69537.857    69537.857    1680.8852    1680.8852 
   19000   -11593.355   -11593.355   -11733.417   -11733.417    270.96092    270.96092    69687.292    69687.292    -399.2612    -399.2612 
Loop time of 17.2972 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.995 ns/day, 4.805 hours/ns, 57.813 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.666     | 16.666     | 16.666     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11797    | 0.11797    | 0.11797    |   0.0 |  0.68
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43321    | 0.43321    | 0.43321    |   0.0 |  2.50
Other   |            | 0.08007    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316156 ave 316156 max 316156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316156
Ave neighs/atom = 79.039
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.705853526831, Press = 1.58047684398439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11593.355   -11593.355   -11733.417   -11733.417    270.96092    270.96092    69687.292    69687.292    -399.2612    -399.2612 
   20000   -11587.449   -11587.449   -11728.812   -11728.812    273.47794    273.47794    69626.174    69626.174    1495.0066    1495.0066 
Loop time of 16.5655 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.216 ns/day, 4.602 hours/ns, 60.366 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.966     | 15.966     | 15.966     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1577     | 0.1577     | 0.1577     |   0.0 |  0.95
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38185    | 0.38185    | 0.38185    |   0.0 |  2.31
Other   |            | 0.05983    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315914 ave 315914 max 315914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315914
Ave neighs/atom = 78.9785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.771568615345, Press = 1.96871626570488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11587.449   -11587.449   -11728.812   -11728.812    273.47794    273.47794    69626.174    69626.174    1495.0066    1495.0066 
   21000   -11593.152   -11593.152   -11733.436   -11733.436    271.38738    271.38738    69672.069    69672.069   -169.07438   -169.07438 
Loop time of 16.2361 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.321 ns/day, 4.510 hours/ns, 61.591 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.707     | 15.707     | 15.707     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.73
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.37115    | 0.37115    | 0.37115    |   0.0 |  2.29
Other   |            | 0.03987    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316240 ave 316240 max 316240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316240
Ave neighs/atom = 79.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.92671999753, Press = 0.646946958924575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11593.152   -11593.152   -11733.436   -11733.436    271.38738    271.38738    69672.069    69672.069   -169.07438   -169.07438 
   22000   -11589.083   -11589.083   -11732.383   -11732.383    277.22416    277.22416      69660.7      69660.7     343.7525     343.7525 
Loop time of 17.1672 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.033 ns/day, 4.769 hours/ns, 58.251 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.626     | 16.626     | 16.626     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088255   | 0.088255   | 0.088255   |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41254    | 0.41254    | 0.41254    |   0.0 |  2.40
Other   |            | 0.04033    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315848 ave 315848 max 315848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315848
Ave neighs/atom = 78.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.978619728409, Press = 3.58235706525905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11589.083   -11589.083   -11732.383   -11732.383    277.22416    277.22416      69660.7      69660.7     343.7525     343.7525 
   23000   -11590.837   -11590.837   -11733.751   -11733.751    276.47759    276.47759    69634.505    69634.505    595.14324    595.14324 
Loop time of 16.1941 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.335 ns/day, 4.498 hours/ns, 61.751 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.556     | 15.556     | 15.556     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11783    | 0.11783    | 0.11783    |   0.0 |  0.73
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4806     | 0.4806     | 0.4806     |   0.0 |  2.97
Other   |            | 0.03982    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316068 ave 316068 max 316068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316068
Ave neighs/atom = 79.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.98848482039, Press = 1.30609774294051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11590.837   -11590.837   -11733.751   -11733.751    276.47759    276.47759    69634.505    69634.505    595.14324    595.14324 
   24000   -11592.054   -11592.054   -11732.902   -11732.902    272.48048    272.48048    69705.561    69705.561    -617.5534    -617.5534 
Loop time of 16.1269 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.358 ns/day, 4.480 hours/ns, 62.008 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    | 15.59      | 15.59      | 15.59      |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09738    | 0.09738    | 0.09738    |   0.0 |  0.60
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.36018    | 0.36018    | 0.36018    |   0.0 |  2.23
Other   |            | 0.07967    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316118 ave 316118 max 316118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316118
Ave neighs/atom = 79.0295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.989528531269, Press = 0.233675621657137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11592.054   -11592.054   -11732.902   -11732.902    272.48048    272.48048    69705.561    69705.561    -617.5534    -617.5534 
   25000   -11590.642   -11590.642   -11735.233   -11735.233    279.72053    279.72053      69709.3      69709.3   -1002.1491   -1002.1491 
Loop time of 15.8119 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.464 ns/day, 4.392 hours/ns, 63.244 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.16      | 15.16      | 15.16      |   0.0 | 95.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17042    | 0.17042    | 0.17042    |   0.0 |  1.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38172    | 0.38172    | 0.38172    |   0.0 |  2.41
Other   |            | 0.09956    |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316044 ave 316044 max 316044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316044
Ave neighs/atom = 79.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.115010089775, Press = -0.320842944977772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11590.642   -11590.642   -11735.233   -11735.233    279.72053    279.72053      69709.3      69709.3   -1002.1491   -1002.1491 
   26000   -11593.945   -11593.945   -11734.261   -11734.261    271.45016    271.45016    69659.305    69659.305    28.174009    28.174009 
Loop time of 16.4222 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.261 ns/day, 4.562 hours/ns, 60.893 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.896     | 15.896     | 15.896     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097083   | 0.097083   | 0.097083   |   0.0 |  0.59
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38984    | 0.38984    | 0.38984    |   0.0 |  2.37
Other   |            | 0.03938    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315918 ave 315918 max 315918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315918
Ave neighs/atom = 78.9795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.124229848884, Press = 1.03849056647438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11593.945   -11593.945   -11734.261   -11734.261    271.45016    271.45016    69659.305    69659.305    28.174009    28.174009 
   27000    -11596.29    -11596.29   -11736.106   -11736.106    270.48489    270.48489    69690.739    69690.739   -868.50089   -868.50089 
Loop time of 16.2299 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.324 ns/day, 4.508 hours/ns, 61.615 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    | 15.752     | 15.752     | 15.752     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097546   | 0.097546   | 0.097546   |   0.0 |  0.60
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30033    | 0.30033    | 0.30033    |   0.0 |  1.85
Other   |            | 0.07989    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315950 ave 315950 max 315950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315950
Ave neighs/atom = 78.9875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.146177444171, Press = 0.585820390929454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -11596.29    -11596.29   -11736.106   -11736.106    270.48489    270.48489    69690.739    69690.739   -868.50089   -868.50089 
   28000   -11591.638   -11591.638   -11732.303   -11732.303    272.12596    272.12596    69782.812    69782.812   -1966.3057   -1966.3057 
Loop time of 14.4468 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.981 ns/day, 4.013 hours/ns, 69.219 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.918     | 13.918     | 13.918     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057551   | 0.057551   | 0.057551   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39712    | 0.39712    | 0.39712    |   0.0 |  2.75
Other   |            | 0.07373    |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315906 ave 315906 max 315906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315906
Ave neighs/atom = 78.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.086693915096, Press = 0.76585146518128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11591.638   -11591.638   -11732.303   -11732.303    272.12596    272.12596    69782.812    69782.812   -1966.3057   -1966.3057 
   29000    -11590.68    -11590.68   -11734.212   -11734.212    277.67369    277.67369    69641.458    69641.458    381.68305    381.68305 
Loop time of 15.6973 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.504 ns/day, 4.360 hours/ns, 63.705 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.093     | 15.093     | 15.093     |   0.0 | 96.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11722    | 0.11722    | 0.11722    |   0.0 |  0.75
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.42749    | 0.42749    | 0.42749    |   0.0 |  2.72
Other   |            | 0.05984    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315700 ave 315700 max 315700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315700
Ave neighs/atom = 78.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.161673950699, Press = 0.476821420391609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -11590.68    -11590.68   -11734.212   -11734.212    277.67369    277.67369    69641.458    69641.458    381.68305    381.68305 
   30000   -11593.485   -11593.485   -11733.278   -11733.278    270.43885    270.43885    69670.248    69670.248   -134.32686   -134.32686 
Loop time of 15.9357 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.422 ns/day, 4.427 hours/ns, 62.752 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    | 15.388     | 15.388     | 15.388     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12756    | 0.12756    | 0.12756    |   0.0 |  0.80
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36035    | 0.36035    | 0.36035    |   0.0 |  2.26
Other   |            | 0.05983    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315978 ave 315978 max 315978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315978
Ave neighs/atom = 78.9945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.223077218805, Press = -0.501027264266226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11593.485   -11593.485   -11733.278   -11733.278    270.43885    270.43885    69670.248    69670.248   -134.32686   -134.32686 
   31000   -11590.068   -11590.068   -11733.664   -11733.664    277.79726    277.79726    69765.411    69765.411   -1823.3466   -1823.3466 
Loop time of 15.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.594 ns/day, 4.291 hours/ns, 64.742 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.928     | 14.928     | 14.928     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19734    | 0.19734    | 0.19734    |   0.0 |  1.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.28093    | 0.28093    | 0.28093    |   0.0 |  1.82
Other   |            | 0.03958    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316028 ave 316028 max 316028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316028
Ave neighs/atom = 79.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.23404023598, Press = 0.95386072957012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11590.068   -11590.068   -11733.664   -11733.664    277.79726    277.79726    69765.411    69765.411   -1823.3466   -1823.3466 
   32000   -11593.448   -11593.448   -11734.571   -11734.571    273.01145    273.01145    69604.157    69604.157    852.84768    852.84768 
Loop time of 15.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.662 ns/day, 4.239 hours/ns, 65.534 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.702     | 14.702     | 14.702     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13697    | 0.13697    | 0.13697    |   0.0 |  0.90
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40075    | 0.40075    | 0.40075    |   0.0 |  2.63
Other   |            | 0.01956    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315774 ave 315774 max 315774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315774
Ave neighs/atom = 78.9435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.233651648545, Press = 1.89647416446526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11593.448   -11593.448   -11734.571   -11734.571    273.01145    273.01145    69604.157    69604.157    852.84768    852.84768 
   33000   -11590.059   -11590.059   -11733.563   -11733.563    277.61863    277.61863    69747.441    69747.441   -1489.6556   -1489.6556 
Loop time of 15.4961 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.576 ns/day, 4.304 hours/ns, 64.533 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.967     | 14.967     | 14.967     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13785    | 0.13785    | 0.13785    |   0.0 |  0.89
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33157    | 0.33157    | 0.33157    |   0.0 |  2.14
Other   |            | 0.05999    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316142 ave 316142 max 316142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316142
Ave neighs/atom = 79.0355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
69662.0369916285

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0