# 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 3.920000025629999*${_u_distance}
variable latticeconst_converted equal 3.920000025629999*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92000002563
Lattice spacing in x,y,z = 3.92 3.92 3.92
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2 39.2 39.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000407934 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60236.2891815225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*1*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60236.2891815225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60236.2891815225 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22928.467   -22928.467       -23080       -23080       293.15       293.15    60236.289    60236.289    2687.0586    2687.0586 
    1000   -22763.014   -22763.014   -22920.983   -22920.983    305.60224    305.60224    60546.559    60546.559    4189.6659    4189.6659 
Loop time of 18.0216 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.794 ns/day, 5.006 hours/ns, 55.489 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.28      | 17.28      | 17.28      |   0.0 | 95.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56245    | 0.56245    | 0.56245    |   0.0 |  3.12
Other   |            | 0.06959    |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22763.014   -22763.014   -22920.983   -22920.983    305.60224    305.60224    60546.559    60546.559    4189.6659    4189.6659 
    2000   -22771.703   -22771.703   -22927.645   -22927.645    301.68186    301.68186    60634.116    60634.116   -156.98176   -156.98176 
Loop time of 22.2985 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.875 ns/day, 6.194 hours/ns, 44.846 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    | 21.876     | 21.876     | 21.876     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085887   | 0.085887   | 0.085887   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29715    | 0.29715    | 0.29715    |   0.0 |  1.33
Other   |            | 0.03958    |            |       |  0.18

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:  408482 ave 408482 max 408482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 408482
Ave neighs/atom = 102.121
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22771.703   -22771.703   -22927.645   -22927.645    301.68186    301.68186    60634.116    60634.116   -156.98176   -156.98176 
    3000   -22773.463   -22773.463   -22921.156   -22921.156    285.72306    285.72306    60663.514    60663.514   -1077.8772   -1077.8772 
Loop time of 22.4507 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.848 ns/day, 6.236 hours/ns, 44.542 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    | 21.698     | 21.698     | 21.698     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099108   | 0.099108   | 0.099108   |   0.0 |  0.44
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.61385    | 0.61385    | 0.61385    |   0.0 |  2.73
Other   |            | 0.03969    |            |       |  0.18

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:  404922 ave 404922 max 404922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404922
Ave neighs/atom = 101.231
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22773.463   -22773.463   -22921.156   -22921.156    285.72306    285.72306    60663.514    60663.514   -1077.8772   -1077.8772 
    4000   -22769.798   -22769.798   -22925.288   -22925.288    300.80706    300.80706    60653.664    60653.664   -911.20224   -911.20224 
Loop time of 22.6714 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.811 ns/day, 6.298 hours/ns, 44.109 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    | 22.155     | 22.155     | 22.155     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099577   | 0.099577   | 0.099577   |   0.0 |  0.44
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37669    | 0.37669    | 0.37669    |   0.0 |  1.66
Other   |            | 0.0398     |            |       |  0.18

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:  405096 ave 405096 max 405096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405096
Ave neighs/atom = 101.274
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22769.798   -22769.798   -22925.288   -22925.288    300.80706    300.80706    60653.664    60653.664   -911.20224   -911.20224 
    5000   -22775.552   -22775.552   -22926.085   -22926.085    291.21492    291.21492     60647.65     60647.65   -793.17233   -793.17233 
Loop time of 23.2196 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.721 ns/day, 6.450 hours/ns, 43.067 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.685     | 22.685     | 22.685     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078831   | 0.078831   | 0.078831   |   0.0 |  0.34
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.43584    | 0.43584    | 0.43584    |   0.0 |  1.88
Other   |            | 0.01956    |            |       |  0.08

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:  404820 ave 404820 max 404820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404820
Ave neighs/atom = 101.205
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 = 299.937208464648, Press = 153.002228433186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22775.552   -22775.552   -22926.085   -22926.085    291.21492    291.21492     60647.65     60647.65   -793.17233   -793.17233 
    6000   -22768.066   -22768.066   -22921.344   -22921.344    296.52623    296.52623    60702.761    60702.761   -2740.9599   -2740.9599 
Loop time of 23.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.696 ns/day, 6.493 hours/ns, 42.779 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.696     | 22.696     | 22.696     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098911   | 0.098911   | 0.098911   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52088    | 0.52088    | 0.52088    |   0.0 |  2.23
Other   |            | 0.06032    |            |       |  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:  404740 ave 404740 max 404740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404740
Ave neighs/atom = 101.185
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 = 293.823660313369, Press = 9.9505858314825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22768.066   -22768.066   -22921.344   -22921.344    296.52623    296.52623    60702.761    60702.761   -2740.9599   -2740.9599 
    7000    -22777.08    -22777.08   -22924.333   -22924.333    284.87106    284.87106    60670.006    60670.006   -1713.8518   -1713.8518 
Loop time of 22.9438 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.766 ns/day, 6.373 hours/ns, 43.585 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    | 22.364     | 22.364     | 22.364     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079526   | 0.079526   | 0.079526   |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42063    | 0.42063    | 0.42063    |   0.0 |  1.83
Other   |            | 0.07957    |            |       |  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:  404220 ave 404220 max 404220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404220
Ave neighs/atom = 101.055
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 = 293.29930373883, Press = -2.32464200271524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -22777.08    -22777.08   -22924.333   -22924.333    284.87106    284.87106    60670.006    60670.006   -1713.8518   -1713.8518 
    8000    -22774.29    -22774.29   -22923.041   -22923.041     287.7687     287.7687    60673.448    60673.448   -1730.5838   -1730.5838 
Loop time of 24.0695 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.590 ns/day, 6.686 hours/ns, 41.546 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.149     | 23.149     | 23.149     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099191   | 0.099191   | 0.099191   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.76176    | 0.76176    | 0.76176    |   0.0 |  3.16
Other   |            | 0.05966    |            |       |  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:  404130 ave 404130 max 404130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404130
Ave neighs/atom = 101.032
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 = 293.213016690115, Press = -2.80737296601902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -22774.29    -22774.29   -22923.041   -22923.041     287.7687     287.7687    60673.448    60673.448   -1730.5838   -1730.5838 
    9000   -22778.475   -22778.475   -22928.036   -22928.036    289.33493    289.33493    60652.153    60652.153   -1228.2547   -1228.2547 
Loop time of 23.5366 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.671 ns/day, 6.538 hours/ns, 42.487 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.877     | 22.877     | 22.877     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15948    | 0.15948    | 0.15948    |   0.0 |  0.68
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.46047    | 0.46047    | 0.46047    |   0.0 |  1.96
Other   |            | 0.03947    |            |       |  0.17

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:  404796 ave 404796 max 404796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404796
Ave neighs/atom = 101.199
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 = 292.692861664264, Press = 3.49591240728337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22778.475   -22778.475   -22928.036   -22928.036    289.33493    289.33493    60652.153    60652.153   -1228.2547   -1228.2547 
   10000   -22771.887   -22771.887   -22923.483   -22923.483    293.27383    293.27383    60680.235    60680.235    -2037.182    -2037.182 
Loop time of 23.1055 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.739 ns/day, 6.418 hours/ns, 43.280 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.529     | 22.529     | 22.529     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096494   | 0.096494   | 0.096494   |   0.0 |  0.42
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.46034    | 0.46034    | 0.46034    |   0.0 |  1.99
Other   |            | 0.0196     |            |       |  0.08

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:  404654 ave 404654 max 404654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404654
Ave neighs/atom = 101.163
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 = 292.64314870449, Press = 3.17357780830016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22771.887   -22771.887   -22923.483   -22923.483    293.27383    293.27383    60680.235    60680.235    -2037.182    -2037.182 
   11000   -22775.651   -22775.651   -22924.627   -22924.627    288.20283    288.20283    60669.728    60669.728   -1680.3776   -1680.3776 
Loop time of 23.4482 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.685 ns/day, 6.513 hours/ns, 42.647 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.767     | 22.767     | 22.767     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09954    | 0.09954    | 0.09954    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54203    | 0.54203    | 0.54203    |   0.0 |  2.31
Other   |            | 0.03962    |            |       |  0.17

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:  404218 ave 404218 max 404218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404218
Ave neighs/atom = 101.055
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 = 292.789041484109, Press = 7.87844565904988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22775.651   -22775.651   -22924.627   -22924.627    288.20283    288.20283    60669.728    60669.728   -1680.3776   -1680.3776 
   12000   -22773.372   -22773.372   -22926.134   -22926.134    295.52874    295.52874    60640.485    60640.485   -404.20645   -404.20645 
Loop time of 22.5662 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.829 ns/day, 6.268 hours/ns, 44.314 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    | 21.864     | 21.864     | 21.864     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.62
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52404    | 0.52404    | 0.52404    |   0.0 |  2.32
Other   |            | 0.03945    |            |       |  0.17

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:  404572 ave 404572 max 404572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404572
Ave neighs/atom = 101.143
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 = 292.979891058983, Press = 7.07632915519567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22773.372   -22773.372   -22926.134   -22926.134    295.52874    295.52874    60640.485    60640.485   -404.20645   -404.20645 
   13000   -22772.683   -22772.683   -22924.963   -22924.963    294.59585    294.59585     60628.19     60628.19    175.00378    175.00378 
Loop time of 22.8314 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.784 ns/day, 6.342 hours/ns, 43.799 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.149     | 22.149     | 22.149     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079127   | 0.079127   | 0.079127   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50337    | 0.50337    | 0.50337    |   0.0 |  2.20
Other   |            | 0.0997     |            |       |  0.44

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:  405062 ave 405062 max 405062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405062
Ave neighs/atom = 101.266
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 = 293.013395401919, Press = 3.03038149246569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22772.683   -22772.683   -22924.963   -22924.963    294.59585    294.59585     60628.19     60628.19    175.00378    175.00378 
   14000   -22779.415   -22779.415   -22929.675   -22929.675     290.6879     290.6879    60636.288    60636.288   -584.01293   -584.01293 
Loop time of 23.0896 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.742 ns/day, 6.414 hours/ns, 43.310 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.388     | 22.388     | 22.388     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059747   | 0.059747   | 0.059747   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56191    | 0.56191    | 0.56191    |   0.0 |  2.43
Other   |            | 0.07964    |            |       |  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:  405824 ave 405824 max 405824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405824
Ave neighs/atom = 101.456
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 = 292.936943566117, Press = 1.88067844685354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22779.415   -22779.415   -22929.675   -22929.675     290.6879     290.6879    60636.288    60636.288   -584.01293   -584.01293 
   15000   -22773.882   -22773.882   -22925.152   -22925.152    292.64119    292.64119    60661.884    60661.884   -1305.3875   -1305.3875 
Loop time of 23.3633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.698 ns/day, 6.490 hours/ns, 42.802 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.63      | 22.63      | 22.63      |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059289   | 0.059289   | 0.059289   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.65432    | 0.65432    | 0.65432    |   0.0 |  2.80
Other   |            | 0.01957    |            |       |  0.08

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:  404490 ave 404490 max 404490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404490
Ave neighs/atom = 101.123
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 = 292.939646742883, Press = 0.411261458464836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22773.882   -22773.882   -22925.152   -22925.152    292.64119    292.64119    60661.884    60661.884   -1305.3875   -1305.3875 
   16000   -22773.958   -22773.958   -22924.786   -22924.786    291.78673    291.78673    60657.661    60657.661   -1124.4225   -1124.4225 
Loop time of 22.5902 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.825 ns/day, 6.275 hours/ns, 44.267 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    | 22.05      | 22.05      | 22.05      |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083932   | 0.083932   | 0.083932   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43711    | 0.43711    | 0.43711    |   0.0 |  1.93
Other   |            | 0.01954    |            |       |  0.09

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:  404790 ave 404790 max 404790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404790
Ave neighs/atom = 101.198
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 = 293.012771965841, Press = 0.437821468085382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22773.958   -22773.958   -22924.786   -22924.786    291.78673    291.78673    60657.661    60657.661   -1124.4225   -1124.4225 
   17000   -22773.398   -22773.398   -22926.385   -22926.385    295.96412    295.96412    60671.789    60671.789   -1872.5367   -1872.5367 
Loop time of 22.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.921 ns/day, 6.121 hours/ns, 45.385 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    | 21.51      | 21.51      | 21.51      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079105   | 0.079105   | 0.079105   |   0.0 |  0.36
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.38001    | 0.38001    | 0.38001    |   0.0 |  1.72
Other   |            | 0.06432    |            |       |  0.29

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:  404580 ave 404580 max 404580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404580
Ave neighs/atom = 101.145
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 = 293.021019303308, Press = 3.60953198890395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22773.398   -22773.398   -22926.385   -22926.385    295.96412    295.96412    60671.789    60671.789   -1872.5367   -1872.5367 
   18000   -22776.192   -22776.192   -22927.998   -22927.998     293.6785     293.6785    60631.149    60631.149   -195.75377   -195.75377 
Loop time of 22.0365 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.921 ns/day, 6.121 hours/ns, 45.379 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.185     | 21.185     | 21.185     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069517   | 0.069517   | 0.069517   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.74262    | 0.74262    | 0.74262    |   0.0 |  3.37
Other   |            | 0.03977    |            |       |  0.18

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:  403944 ave 403944 max 403944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403944
Ave neighs/atom = 100.986
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 = 292.8864560824, Press = 3.18443716138943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22776.192   -22776.192   -22927.998   -22927.998     293.6785     293.6785    60631.149    60631.149   -195.75377   -195.75377 
   19000   -22773.462   -22773.462   -22925.827   -22925.827    294.76108    294.76108    60643.512    60643.512   -509.58014   -509.58014 
Loop time of 23.0119 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.755 ns/day, 6.392 hours/ns, 43.456 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.392     | 22.392     | 22.392     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098885   | 0.098885   | 0.098885   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44133    | 0.44133    | 0.44133    |   0.0 |  1.92
Other   |            | 0.07957    |            |       |  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:  404806 ave 404806 max 404806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404806
Ave neighs/atom = 101.201
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 = 292.823689784073, Press = 2.80128581539698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22773.462   -22773.462   -22925.827   -22925.827    294.76108    294.76108    60643.512    60643.512   -509.58014   -509.58014 
   20000   -22773.557   -22773.557   -22927.333   -22927.333    297.48939    297.48939    60617.874    60617.874    595.91437    595.91437 
Loop time of 22.2642 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.881 ns/day, 6.185 hours/ns, 44.915 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.701     | 21.701     | 21.701     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15947    | 0.15947    | 0.15947    |   0.0 |  0.72
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36433    | 0.36433    | 0.36433    |   0.0 |  1.64
Other   |            | 0.0399     |            |       |  0.18

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:  404534 ave 404534 max 404534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404534
Ave neighs/atom = 101.133
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 = 292.838459750765, Press = 2.5441536004557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22773.557   -22773.557   -22927.333   -22927.333    297.48939    297.48939    60617.874    60617.874    595.91437    595.91437 
   21000    -22769.88    -22769.88   -22926.136   -22926.136    302.28913    302.28913    60618.978    60618.978    679.91302    679.91302 
Loop time of 23.0364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.751 ns/day, 6.399 hours/ns, 43.410 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    | 22.416     | 22.416     | 22.416     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1398     | 0.1398     | 0.1398     |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46125    | 0.46125    | 0.46125    |   0.0 |  2.00
Other   |            | 0.01975    |            |       |  0.09

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:  405202 ave 405202 max 405202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405202
Ave neighs/atom = 101.3
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 = 292.864656316826, Press = 2.0708780476992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -22769.88    -22769.88   -22926.136   -22926.136    302.28913    302.28913    60618.978    60618.978    679.91302    679.91302 
   22000   -22778.457   -22778.457   -22927.426   -22927.426    288.18917    288.18917    60638.949    60638.949   -472.58405   -472.58405 
Loop time of 21.6214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.996 ns/day, 6.006 hours/ns, 46.251 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    | 21.034     | 21.034     | 21.034     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078964   | 0.078964   | 0.078964   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47495    | 0.47495    | 0.47495    |   0.0 |  2.20
Other   |            | 0.03353    |            |       |  0.16

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:  405402 ave 405402 max 405402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405402
Ave neighs/atom = 101.35
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 = 292.918943348573, Press = 1.86317298276278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22778.457   -22778.457   -22927.426   -22927.426    288.18917    288.18917    60638.949    60638.949   -472.58405   -472.58405 
   23000   -22774.619   -22774.619   -22923.893   -22923.893    288.78078    288.78078    60634.506    60634.506   -20.702556   -20.702556 
Loop time of 21.1035 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.094 ns/day, 5.862 hours/ns, 47.385 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    | 20.574     | 20.574     | 20.574     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089208   | 0.089208   | 0.089208   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36084    | 0.36084    | 0.36084    |   0.0 |  1.71
Other   |            | 0.07955    |            |       |  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:  404864 ave 404864 max 404864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404864
Ave neighs/atom = 101.216
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 = 292.844918793027, Press = 2.21052383625737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22774.619   -22774.619   -22923.893   -22923.893    288.78078    288.78078    60634.506    60634.506   -20.702556   -20.702556 
   24000   -22773.138   -22773.138   -22923.109   -22923.109    290.12952    290.12952    60611.019    60611.019    1153.9173    1153.9173 
Loop time of 20.9882 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.117 ns/day, 5.830 hours/ns, 47.646 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    | 20.387     | 20.387     | 20.387     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14157    | 0.14157    | 0.14157    |   0.0 |  0.67
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40129    | 0.40129    | 0.40129    |   0.0 |  1.91
Other   |            | 0.05824    |            |       |  0.28

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:  405558 ave 405558 max 405558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405558
Ave neighs/atom = 101.389
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 = 292.857214498963, Press = 3.63457797038604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22773.138   -22773.138   -22923.109   -22923.109    290.12952    290.12952    60611.019    60611.019    1153.9173    1153.9173 
   25000   -22773.047   -22773.047   -22923.076   -22923.076    290.24162    290.24162    60624.693    60624.693    550.66185    550.66185 
Loop time of 21.8692 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.951 ns/day, 6.075 hours/ns, 45.726 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.326     | 21.326     | 21.326     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11929    | 0.11929    | 0.11929    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34127    | 0.34127    | 0.34127    |   0.0 |  1.56
Other   |            | 0.08233    |            |       |  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:  406266 ave 406266 max 406266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406266
Ave neighs/atom = 101.567
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 = 292.811825324686, Press = 2.25796414325899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22773.047   -22773.047   -22923.076   -22923.076    290.24162    290.24162    60624.693    60624.693    550.66185    550.66185 
   26000    -22769.97    -22769.97   -22921.196   -22921.196     292.5567     292.5567    60638.647    60638.647      155.539      155.539 
Loop time of 21.7385 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.975 ns/day, 6.038 hours/ns, 46.001 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    | 21.218     | 21.218     | 21.218     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079341   | 0.079341   | 0.079341   |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4014     | 0.4014     | 0.4014     |   0.0 |  1.85
Other   |            | 0.03958    |            |       |  0.18

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:  405588 ave 405588 max 405588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405588
Ave neighs/atom = 101.397
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.787192680923, Press = 1.60864809410775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -22769.97    -22769.97   -22921.196   -22921.196     292.5567     292.5567    60638.647    60638.647      155.539      155.539 
   27000   -22774.357   -22774.357   -22927.332   -22927.332    295.94152    295.94152    60618.605    60618.605    455.17368    455.17368 
Loop time of 20.4571 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.223 ns/day, 5.683 hours/ns, 48.883 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.955     | 19.955     | 19.955     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.53
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.37252    | 0.37252    | 0.37252    |   0.0 |  1.82
Other   |            | 0.0197     |            |       |  0.10

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:  405692 ave 405692 max 405692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405692
Ave neighs/atom = 101.423
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 = 292.834168260855, Press = 1.07558132016031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22774.357   -22774.357   -22927.332   -22927.332    295.94152    295.94152    60618.605    60618.605    455.17368    455.17368 
   28000   -22771.787   -22771.787   -22924.758   -22924.758    295.93271    295.93271    60612.623    60612.623    951.38601    951.38601 
Loop time of 19.8092 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.362 ns/day, 5.503 hours/ns, 50.482 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.098     | 19.098     | 19.098     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18998    | 0.18998    | 0.18998    |   0.0 |  0.96
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46168    | 0.46168    | 0.46168    |   0.0 |  2.33
Other   |            | 0.0599     |            |       |  0.30

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:  405496 ave 405496 max 405496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405496
Ave neighs/atom = 101.374
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 = 292.83394556141, Press = 0.744084965011823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22771.787   -22771.787   -22924.758   -22924.758    295.93271    295.93271    60612.623    60612.623    951.38601    951.38601 
   29000   -22776.772   -22776.772   -22931.219   -22931.219    298.78792    298.78792    60582.923    60582.923    1701.1141    1701.1141 
Loop time of 19.9054 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.341 ns/day, 5.529 hours/ns, 50.238 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.33      | 19.33      | 19.33      |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13941    | 0.13941    | 0.13941    |   0.0 |  0.70
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41642    | 0.41642    | 0.41642    |   0.0 |  2.09
Other   |            | 0.01966    |            |       |  0.10

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:  405744 ave 405744 max 405744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405744
Ave neighs/atom = 101.436
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 = 292.82645461854, Press = 0.674419542008725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22776.772   -22776.772   -22931.219   -22931.219    298.78792    298.78792    60582.923    60582.923    1701.1141    1701.1141 
   30000   -22773.579   -22773.579   -22926.491   -22926.491    295.81947    295.81947    60621.929    60621.929     346.1878     346.1878 
Loop time of 19.4634 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.439 ns/day, 5.407 hours/ns, 51.378 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.002     | 19.002     | 19.002     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060213   | 0.060213   | 0.060213   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38139    | 0.38139    | 0.38139    |   0.0 |  1.96
Other   |            | 0.01982    |            |       |  0.10

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:  406166 ave 406166 max 406166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406166
Ave neighs/atom = 101.541
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 = 292.780639788181, Press = 0.573398317075513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22773.579   -22773.579   -22926.491   -22926.491    295.81947    295.81947    60621.929    60621.929     346.1878     346.1878 
   31000   -22768.072   -22768.072   -22922.865   -22922.865    299.45867    299.45867    60643.912    60643.912   -262.41013   -262.41013 
Loop time of 18.7816 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.600 ns/day, 5.217 hours/ns, 53.244 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.229     | 18.229     | 18.229     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089625   | 0.089625   | 0.089625   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42329    | 0.42329    | 0.42329    |   0.0 |  2.25
Other   |            | 0.03995    |            |       |  0.21

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:  405628 ave 405628 max 405628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405628
Ave neighs/atom = 101.407
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 = 292.801589981984, Press = -0.504070035243734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22768.072   -22768.072   -22922.865   -22922.865    299.45867    299.45867    60643.912    60643.912   -262.41013   -262.41013 
   32000   -22774.745   -22774.745   -22927.878   -22927.878    296.24559    296.24559    60646.176    60646.176   -831.60086   -831.60086 
Loop time of 18.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.561 ns/day, 5.262 hours/ns, 52.787 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.375     | 18.375     | 18.375     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093539   | 0.093539   | 0.093539   |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41516    | 0.41516    | 0.41516    |   0.0 |  2.19
Other   |            | 0.05983    |            |       |  0.32

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:  405226 ave 405226 max 405226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405226
Ave neighs/atom = 101.306
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 = 292.891702912901, Press = 0.0386883625546647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22774.745   -22774.745   -22927.878   -22927.878    296.24559    296.24559    60646.176    60646.176   -831.60086   -831.60086 
   33000    -22770.18    -22770.18   -22924.676   -22924.676    298.88366    298.88366    60639.125    60639.125   -247.79396   -247.79396 
Loop time of 17.0927 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.055 ns/day, 4.748 hours/ns, 58.505 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.592     | 16.592     | 16.592     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079411   | 0.079411   | 0.079411   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40192    | 0.40192    | 0.40192    |   0.0 |  2.35
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:  404428 ave 404428 max 404428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404428
Ave neighs/atom = 101.107
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 = 292.935728126755, Press = 0.219712974478956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -22770.18    -22770.18   -22924.676   -22924.676    298.88366    298.88366    60639.125    60639.125   -247.79396   -247.79396 
   34000   -22774.112   -22774.112   -22928.546   -22928.546    298.76255    298.76255    60639.672    60639.672   -604.68353   -604.68353 
Loop time of 18.0268 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.793 ns/day, 5.007 hours/ns, 55.473 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.516     | 17.516     | 17.516     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07948    | 0.07948    | 0.07948    |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4113     | 0.4113     | 0.4113     |   0.0 |  2.28
Other   |            | 0.01957    |            |       |  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:  405390 ave 405390 max 405390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405390
Ave neighs/atom = 101.347
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 = 293.003149422643, Press = 0.540574252227643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22774.112   -22774.112   -22928.546   -22928.546    298.76255    298.76255    60639.672    60639.672   -604.68353   -604.68353 
   35000   -22770.999   -22770.999   -22921.382   -22921.382    290.92484    290.92484    60702.244    60702.244   -2797.3042   -2797.3042 
Loop time of 17.7865 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.858 ns/day, 4.941 hours/ns, 56.222 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.464     | 17.464     | 17.464     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059377   | 0.059377   | 0.059377   |   0.0 |  0.33
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.24318    | 0.24318    | 0.24318    |   0.0 |  1.37
Other   |            | 0.01976    |            |       |  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:  405156 ave 405156 max 405156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405156
Ave neighs/atom = 101.289
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 = 293.008219926834, Press = 0.367474683705756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22770.999   -22770.999   -22921.382   -22921.382    290.92484    290.92484    60702.244    60702.244   -2797.3042   -2797.3042 
   36000   -22774.291   -22774.291   -22926.031   -22926.031    293.55088    293.55088    60686.358    60686.358    -2438.108    -2438.108 
Loop time of 16.4468 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.253 ns/day, 4.569 hours/ns, 60.802 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.986     | 15.986     | 15.986     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099349   | 0.099349   | 0.099349   |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28152    | 0.28152    | 0.28152    |   0.0 |  1.71
Other   |            | 0.07963    |            |       |  0.48

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:  404108 ave 404108 max 404108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404108
Ave neighs/atom = 101.027
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
60633.4508819299

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0