# 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 4.073291137814522*${_u_distance}
variable latticeconst_converted equal 4.073291137814522*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07329113781452
Lattice spacing in x,y,z = 4.07329 4.07329 4.07329
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7329 40.7329 40.7329)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000504017 secs

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

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


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 67582.8273956904    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*1*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67582.8273956904*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67582.8273956904 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.3491
  ghost atom cutoff = 12.3491
  binsize = 6.17455, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.3491
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11885.898   -11885.898   -12016.754   -12016.754       253.15       253.15    67582.827    67582.827     2068.103     2068.103 
    1000   -11745.434   -11745.434   -11879.711   -11879.711    259.76886    259.76886    68123.281    68123.281    1383.2965    1383.2965 
Loop time of 38.9786 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.827 hours/ns, 25.655 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.672     | 38.672     | 38.672     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090733   | 0.090733   | 0.090733   |   0.0 |  0.23
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.19157    | 0.19157    | 0.19157    |   0.0 |  0.49
Other   |            | 0.02469    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  1.832e+06 ave 1.832e+06 max 1.832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832000
Ave neighs/atom = 458
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11745.434   -11745.434   -11879.711   -11879.711    259.76886    259.76886    68123.281    68123.281    1383.2965    1383.2965 
    2000   -11756.414   -11756.414   -11887.723   -11887.723     254.0253     254.0253     68139.79     68139.79    682.95676    682.95676 
Loop time of 35.5212 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.432 ns/day, 9.867 hours/ns, 28.152 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.255     | 35.255     | 35.255     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082483   | 0.082483   | 0.082483   |   0.0 |  0.23
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.1615     | 0.1615     | 0.1615     |   0.0 |  0.45
Other   |            | 0.02205    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13718 ave 13718 max 13718 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:  1.81508e+06 ave 1.81508e+06 max 1.81508e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815076
Ave neighs/atom = 453.769
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11756.414   -11756.414   -11887.723   -11887.723     254.0253     254.0253     68139.79     68139.79    682.95676    682.95676 
    3000   -11752.368   -11752.368   -11884.457   -11884.457    255.53583    255.53583     68131.28     68131.28    963.81788    963.81788 
Loop time of 40.3281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.142 ns/day, 11.202 hours/ns, 24.797 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.014     | 40.014     | 40.014     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090044   | 0.090044   | 0.090044   |   0.0 |  0.22
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.20034    | 0.20034    | 0.20034    |   0.0 |  0.50
Other   |            | 0.02367    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13717 ave 13717 max 13717 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:  1.81584e+06 ave 1.81584e+06 max 1.81584e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815842
Ave neighs/atom = 453.961
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11752.368   -11752.368   -11884.457   -11884.457    255.53583    255.53583     68131.28     68131.28    963.81788    963.81788 
    4000   -11751.133   -11751.133   -11881.835   -11881.835    252.85167    252.85167    68166.223    68166.223    562.77312    562.77312 
Loop time of 87.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.702     | 86.702     | 86.702     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1574     | 0.1574     | 0.1574     |   0.0 |  0.18
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.30189    | 0.30189    | 0.30189    |   0.0 |  0.35
Other   |            | 0.08034    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13710 ave 13710 max 13710 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:  1.81495e+06 ave 1.81495e+06 max 1.81495e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814948
Ave neighs/atom = 453.737
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11751.133   -11751.133   -11881.835   -11881.835    252.85167    252.85167    68166.223    68166.223    562.77312    562.77312 
    5000   -11756.011   -11756.011   -11884.089   -11884.089    247.77655    247.77655    68200.067    68200.067     -84.0281     -84.0281 
Loop time of 91.1746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.948 ns/day, 25.326 hours/ns, 10.968 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.619     | 90.619     | 90.619     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13987    | 0.13987    | 0.13987    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37953    | 0.37953    | 0.37953    |   0.0 |  0.42
Other   |            | 0.03572    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13682 ave 13682 max 13682 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:  1.81454e+06 ave 1.81454e+06 max 1.81454e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814536
Ave neighs/atom = 453.634
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 = 250.653610211794, Press = 426.951912716297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11756.011   -11756.011   -11884.089   -11884.089    247.77655    247.77655    68200.067    68200.067     -84.0281     -84.0281 
    6000   -11751.606   -11751.606   -11882.967   -11882.967    254.12593    254.12593    68230.953    68230.953   -430.81311   -430.81311 
Loop time of 89.9823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.995 hours/ns, 11.113 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.161     | 89.161     | 89.161     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20135    | 0.20135    | 0.20135    |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.52458    | 0.52458    | 0.52458    |   0.0 |  0.58
Other   |            | 0.09496    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13722 ave 13722 max 13722 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:  1.81408e+06 ave 1.81408e+06 max 1.81408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814080
Ave neighs/atom = 453.52
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.594719840788, Press = 22.2848848758955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11751.606   -11751.606   -11882.967   -11882.967    254.12593    254.12593    68230.953    68230.953   -430.81311   -430.81311 
    7000   -11753.537   -11753.537   -11883.432   -11883.432     251.2898     251.2898    68235.817    68235.817   -540.87294   -540.87294 
Loop time of 113.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.614 hours/ns, 8.786 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.72     | 112.72     | 112.72     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3174     | 0.3174     | 0.3174     |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.67423    | 0.67423    | 0.67423    |   0.0 |  0.59
Other   |            | 0.104      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13717 ave 13717 max 13717 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:  1.81308e+06 ave 1.81308e+06 max 1.81308e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813080
Ave neighs/atom = 453.27
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.978734628781, Press = 7.40866648476598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11753.537   -11753.537   -11883.432   -11883.432     251.2898     251.2898    68235.817    68235.817   -540.87294   -540.87294 
    8000   -11751.837   -11751.837   -11880.758   -11880.758    249.40648    249.40648    68226.834    68226.834    -294.4905    -294.4905 
Loop time of 119.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.141 hours/ns, 8.382 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.49     | 118.49     | 118.49     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2662     | 0.2662     | 0.2662     |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.46344    | 0.46344    | 0.46344    |   0.0 |  0.39
Other   |            | 0.08564    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13648 ave 13648 max 13648 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:  1.81316e+06 ave 1.81316e+06 max 1.81316e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813156
Ave neighs/atom = 453.289
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 = 253.007680570793, Press = -0.363462523959627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11751.837   -11751.837   -11880.758   -11880.758    249.40648    249.40648    68226.834    68226.834    -294.4905    -294.4905 
    9000   -11757.057   -11757.057   -11886.944   -11886.944    251.27698    251.27698    68169.734    68169.734    239.73549    239.73549 
Loop time of 114.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.866 hours/ns, 8.717 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.79     | 113.79     | 113.79     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28962    | 0.28962    | 0.28962    |   0.0 |  0.25
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.58796    | 0.58796    | 0.58796    |   0.0 |  0.51
Other   |            | 0.05188    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13666 ave 13666 max 13666 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:  1.81317e+06 ave 1.81317e+06 max 1.81317e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813170
Ave neighs/atom = 453.293
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.87897299051, Press = -5.52794138417335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11757.057   -11757.057   -11886.944   -11886.944    251.27698    251.27698    68169.734    68169.734    239.73549    239.73549 
   10000   -11747.531   -11747.531   -11880.814   -11880.814    257.84488    257.84488    68120.473    68120.473    1365.5216    1365.5216 
Loop time of 123.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.349 hours/ns, 8.087 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    | 122.62     | 122.62     | 122.62     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30445    | 0.30445    | 0.30445    |   0.0 |  0.25
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.64023    | 0.64023    | 0.64023    |   0.0 |  0.52
Other   |            | 0.09028    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13666 ave 13666 max 13666 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:  1.81431e+06 ave 1.81431e+06 max 1.81431e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814306
Ave neighs/atom = 453.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.902512914619, Press = 2.83777122852312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11747.531   -11747.531   -11880.814   -11880.814    257.84488    257.84488    68120.473    68120.473    1365.5216    1365.5216 
   11000   -11753.728   -11753.728   -11884.542   -11884.542    253.06842    253.06842    68139.807    68139.807    850.48814    850.48814 
Loop time of 115.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.961 hours/ns, 8.691 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    | 114.31     | 114.31     | 114.31     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20287    | 0.20287    | 0.20287    |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50421    | 0.50421    | 0.50421    |   0.0 |  0.44
Other   |            | 0.04514    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13686 ave 13686 max 13686 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:  1.8156e+06 ave 1.8156e+06 max 1.8156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815602
Ave neighs/atom = 453.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.255881515102, Press = 4.12907780468603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11753.728   -11753.728   -11884.542   -11884.542    253.06842    253.06842    68139.807    68139.807    850.48814    850.48814 
   12000   -11752.126   -11752.126   -11885.136   -11885.136    257.31619    257.31619     68165.08     68165.08    481.30259    481.30259 
Loop time of 99.7636 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.866 ns/day, 27.712 hours/ns, 10.024 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.934     | 98.934     | 98.934     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29821    | 0.29821    | 0.29821    |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4141     | 0.4141     | 0.4141     |   0.0 |  0.42
Other   |            | 0.1177     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13734 ave 13734 max 13734 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:  1.8159e+06 ave 1.8159e+06 max 1.8159e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815900
Ave neighs/atom = 453.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.038969179127, Press = 4.67598045635811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11752.126   -11752.126   -11885.136   -11885.136    257.31619    257.31619     68165.08     68165.08    481.30259    481.30259 
   13000   -11754.334   -11754.334   -11887.678   -11887.678    257.96344    257.96344      68193.6      68193.6   -88.482122   -88.482122 
Loop time of 110.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.735 hours/ns, 9.038 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.81     | 109.81     | 109.81     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25652    | 0.25652    | 0.25652    |   0.0 |  0.23
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.4999     | 0.4999     | 0.4999     |   0.0 |  0.45
Other   |            | 0.07927    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13749 ave 13749 max 13749 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:  1.81538e+06 ave 1.81538e+06 max 1.81538e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815378
Ave neighs/atom = 453.844
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.030440038374, Press = 3.73889957421849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11754.334   -11754.334   -11887.678   -11887.678    257.96344    257.96344      68193.6      68193.6   -88.482122   -88.482122 
   14000     -11751.3     -11751.3   -11883.749   -11883.749    256.23206    256.23206    68223.118    68223.118   -344.09302   -344.09302 
Loop time of 105.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.212 hours/ns, 9.509 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.4      | 104.4      | 104.4      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23746    | 0.23746    | 0.23746    |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45368    | 0.45368    | 0.45368    |   0.0 |  0.43
Other   |            | 0.06968    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13774 ave 13774 max 13774 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:  1.81457e+06 ave 1.81457e+06 max 1.81457e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814570
Ave neighs/atom = 453.642
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.843871225774, Press = 4.10694214707357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -11751.3     -11751.3   -11883.749   -11883.749    256.23206    256.23206    68223.118    68223.118   -344.09302   -344.09302 
   15000    -11753.73    -11753.73   -11885.421   -11885.421    254.76428    254.76428    68252.405    68252.405   -871.65768   -871.65768 
Loop time of 97.8709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.186 hours/ns, 10.218 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.212     | 97.212     | 97.212     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20778    | 0.20778    | 0.20778    |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39426    | 0.39426    | 0.39426    |   0.0 |  0.40
Other   |            | 0.05679    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13690 ave 13690 max 13690 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:  1.81324e+06 ave 1.81324e+06 max 1.81324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813242
Ave neighs/atom = 453.31
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.966038476039, Press = 3.21795886553367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -11753.73    -11753.73   -11885.421   -11885.421    254.76428    254.76428    68252.405    68252.405   -871.65768   -871.65768 
   16000   -11756.205   -11756.205   -11884.052   -11884.052     247.3303     247.3303    68261.617    68261.617   -995.75154   -995.75154 
Loop time of 107.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.748 hours/ns, 9.338 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.21     | 106.21     | 106.21     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25473    | 0.25473    | 0.25473    |   0.0 |  0.24
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.00
Modify  | 0.50449    | 0.50449    | 0.50449    |   0.0 |  0.47
Other   |            | 0.1283     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13673 ave 13673 max 13673 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:  1.81311e+06 ave 1.81311e+06 max 1.81311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813106
Ave neighs/atom = 453.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028987284474, Press = 1.28601251244222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11756.205   -11756.205   -11884.052   -11884.052     247.3303     247.3303    68261.617    68261.617   -995.75154   -995.75154 
   17000   -11755.497   -11755.497   -11886.028   -11886.028    252.52005    252.52005    68237.676    68237.676   -700.21412   -700.21412 
Loop time of 110.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.792 hours/ns, 9.021 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.97     | 109.97     | 109.97     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24269    | 0.24269    | 0.24269    |   0.0 |  0.22
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.51645    | 0.51645    | 0.51645    |   0.0 |  0.47
Other   |            | 0.1252     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13672 ave 13672 max 13672 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:  1.81248e+06 ave 1.81248e+06 max 1.81248e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1812484
Ave neighs/atom = 453.121
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 = 253.019692710683, Press = 0.328043934458601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11755.497   -11755.497   -11886.028   -11886.028    252.52005    252.52005    68237.676    68237.676   -700.21412   -700.21412 
   18000   -11751.855   -11751.855   -11885.278   -11885.278    258.11714    258.11714    68222.025    68222.025   -386.33817   -386.33817 
Loop time of 105.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.412 hours/ns, 9.444 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.15     | 105.15     | 105.15     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23833    | 0.23833    | 0.23833    |   0.0 |  0.23
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44122    | 0.44122    | 0.44122    |   0.0 |  0.42
Other   |            | 0.05433    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13651 ave 13651 max 13651 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:  1.81322e+06 ave 1.81322e+06 max 1.81322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813216
Ave neighs/atom = 453.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.98778808261, Press = -1.78297442462722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11751.855   -11751.855   -11885.278   -11885.278    258.11714    258.11714    68222.025    68222.025   -386.33817   -386.33817 
   19000   -11753.368   -11753.368   -11882.521   -11882.521    249.85534    249.85534    68111.449    68111.449    1361.5464    1361.5464 
Loop time of 107.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.936 hours/ns, 9.279 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107        | 107        | 107        |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22227    | 0.22227    | 0.22227    |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47863    | 0.47863    | 0.47863    |   0.0 |  0.44
Other   |            | 0.07027    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13648 ave 13648 max 13648 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:  1.81345e+06 ave 1.81345e+06 max 1.81345e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813450
Ave neighs/atom = 453.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.89505321031, Press = -0.54226127912749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11753.368   -11753.368   -11882.521   -11882.521    249.85534    249.85534    68111.449    68111.449    1361.5464    1361.5464 
   20000   -11754.555   -11754.555     -11884.4     -11884.4    251.19237    251.19237    68149.376    68149.376    707.96636    707.96636 
Loop time of 104.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.891 hours/ns, 9.615 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.2      | 103.2      | 103.2      |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27625    | 0.27625    | 0.27625    |   0.0 |  0.27
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.48688    | 0.48688    | 0.48688    |   0.0 |  0.47
Other   |            | 0.0436     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13704 ave 13704 max 13704 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:  1.81566e+06 ave 1.81566e+06 max 1.81566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815662
Ave neighs/atom = 453.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.861023125162, Press = 1.02790738357435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11754.555   -11754.555     -11884.4     -11884.4    251.19237    251.19237    68149.376    68149.376    707.96636    707.96636 
   21000   -11757.717   -11757.717   -11886.744   -11886.744    249.61161    249.61161    68141.161    68141.161    691.33073    691.33073 
Loop time of 107.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.947 hours/ns, 9.276 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.08     | 107.08     | 107.08     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22384    | 0.22384    | 0.22384    |   0.0 |  0.21
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.43965    | 0.43965    | 0.43965    |   0.0 |  0.41
Other   |            | 0.06072    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13741 ave 13741 max 13741 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:  1.81527e+06 ave 1.81527e+06 max 1.81527e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815268
Ave neighs/atom = 453.817
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.858339820909, Press = 1.93027421323405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11757.717   -11757.717   -11886.744   -11886.744    249.61161    249.61161    68141.161    68141.161    691.33073    691.33073 
   22000   -11755.177   -11755.177   -11886.409   -11886.409    253.87637    253.87637     68167.14     68167.14    331.80418    331.80418 
Loop time of 118.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.806 hours/ns, 8.467 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.17     | 117.17     | 117.17     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29399    | 0.29399    | 0.29399    |   0.0 |  0.25
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.59098    | 0.59098    | 0.59098    |   0.0 |  0.50
Other   |            | 0.05063    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13768 ave 13768 max 13768 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:  1.81563e+06 ave 1.81563e+06 max 1.81563e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815626
Ave neighs/atom = 453.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.882274322015, Press = 2.12831534239923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11755.177   -11755.177   -11886.409   -11886.409    253.87637    253.87637     68167.14     68167.14    331.80418    331.80418 
   23000    -11754.67    -11754.67   -11886.391   -11886.391    254.82394    254.82394    68213.388    68213.388   -336.10255   -336.10255 
Loop time of 107.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.897 hours/ns, 9.291 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.7      | 106.7      | 106.7      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30669    | 0.30669    | 0.30669    |   0.0 |  0.28
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.54426    | 0.54426    | 0.54426    |   0.0 |  0.51
Other   |            | 0.08025    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13701 ave 13701 max 13701 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:  1.8151e+06 ave 1.8151e+06 max 1.8151e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815098
Ave neighs/atom = 453.774
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.996422594931, Press = 2.63967985841214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -11754.67    -11754.67   -11886.391   -11886.391    254.82394    254.82394    68213.388    68213.388   -336.10255   -336.10255 
   24000   -11752.007   -11752.007   -11882.427   -11882.427     252.3076     252.3076    68304.221    68304.221   -1491.7829   -1491.7829 
Loop time of 107.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.947 hours/ns, 9.276 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.04     | 107.04     | 107.04     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1769     | 0.1769     | 0.1769     |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.50751    | 0.50751    | 0.50751    |   0.0 |  0.47
Other   |            | 0.08505    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13670 ave 13670 max 13670 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:  1.81395e+06 ave 1.81395e+06 max 1.81395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813948
Ave neighs/atom = 453.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.042175534271, Press = 2.29426198263581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11752.007   -11752.007   -11882.427   -11882.427     252.3076     252.3076    68304.221    68304.221   -1491.7829   -1491.7829 
   25000    -11753.71    -11753.71   -11885.506   -11885.506    254.96656    254.96656    68274.477    68274.477   -1193.7692   -1193.7692 
Loop time of 116.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.304 hours/ns, 8.599 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.3      | 115.3      | 115.3      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31094    | 0.31094    | 0.31094    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.60537    | 0.60537    | 0.60537    |   0.0 |  0.52
Other   |            | 0.0832     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13655 ave 13655 max 13655 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:  1.8118e+06 ave 1.8118e+06 max 1.8118e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811802
Ave neighs/atom = 452.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.034708912626, Press = 0.601193002341112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -11753.71    -11753.71   -11885.506   -11885.506    254.96656    254.96656    68274.477    68274.477   -1193.7692   -1193.7692 
   26000   -11756.335   -11756.335   -11886.015   -11886.015    250.87337    250.87337    68241.779    68241.779   -785.22616   -785.22616 
Loop time of 97.1295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.980 hours/ns, 10.296 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.485     | 96.485     | 96.485     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17077    | 0.17077    | 0.17077    |   0.0 |  0.18
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39105    | 0.39105    | 0.39105    |   0.0 |  0.40
Other   |            | 0.08251    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13665 ave 13665 max 13665 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:  1.81296e+06 ave 1.81296e+06 max 1.81296e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1812964
Ave neighs/atom = 453.241
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.093492513013, Press = 0.717150487941724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11756.335   -11756.335   -11886.015   -11886.015    250.87337    250.87337    68241.779    68241.779   -785.22616   -785.22616 
   27000   -11749.784   -11749.784   -11883.431   -11883.431    258.54922    258.54922    68229.852    68229.852   -381.86947   -381.86947 
Loop time of 113.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.616 hours/ns, 8.786 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.06     | 113.06     | 113.06     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27697    | 0.27697    | 0.27697    |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.39462    | 0.39462    | 0.39462    |   0.0 |  0.35
Other   |            | 0.08145    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13693 ave 13693 max 13693 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:  1.81322e+06 ave 1.81322e+06 max 1.81322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813220
Ave neighs/atom = 453.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.116401459626, Press = 0.454141017017776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11749.784   -11749.784   -11883.431   -11883.431    258.54922    258.54922    68229.852    68229.852   -381.86947   -381.86947 
   28000   -11758.043   -11758.043   -11888.111   -11888.111    251.62673    251.62673    68185.724    68185.724   -64.890882   -64.890882 
Loop time of 111.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.105 hours/ns, 8.930 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.98     | 110.98     | 110.98     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30419    | 0.30419    | 0.30419    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.58181    | 0.58181    | 0.58181    |   0.0 |  0.52
Other   |            | 0.1133     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13715 ave 13715 max 13715 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:  1.81348e+06 ave 1.81348e+06 max 1.81348e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813482
Ave neighs/atom = 453.37
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.101055890488, Press = 0.531919918515421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11758.043   -11758.043   -11888.111   -11888.111    251.62673    251.62673    68185.724    68185.724   -64.890882   -64.890882 
   29000   -11754.067   -11754.067   -11886.456   -11886.456    256.11558    256.11558    68170.285    68170.285    295.36461    295.36461 
Loop time of 96.8272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.896 hours/ns, 10.328 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.116     | 96.116     | 96.116     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26214    | 0.26214    | 0.26214    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.40222    | 0.40222    | 0.40222    |   0.0 |  0.42
Other   |            | 0.04704    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13771 ave 13771 max 13771 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:  1.81475e+06 ave 1.81475e+06 max 1.81475e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814748
Ave neighs/atom = 453.687
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.097562643416, Press = 0.338550285122522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11754.067   -11754.067   -11886.456   -11886.456    256.11558    256.11558    68170.285    68170.285    295.36461    295.36461 
   30000   -11750.573   -11750.573   -11882.405   -11882.405    255.03881    255.03881     68139.78     68139.78    973.09445    973.09445 
Loop time of 87.4764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.988 ns/day, 24.299 hours/ns, 11.432 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.755     | 86.755     | 86.755     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23691    | 0.23691    | 0.23691    |   0.0 |  0.27
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.44022    | 0.44022    | 0.44022    |   0.0 |  0.50
Other   |            | 0.04434    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13763 ave 13763 max 13763 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:  1.81473e+06 ave 1.81473e+06 max 1.81473e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814726
Ave neighs/atom = 453.682
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.140092530084, Press = 0.984513556504278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11750.573   -11750.573   -11882.405   -11882.405    255.03881    255.03881     68139.78     68139.78    973.09445    973.09445 
   31000   -11752.941   -11752.941   -11883.159   -11883.159    251.91467    251.91467    68121.779    68121.779    1168.3194    1168.3194 
Loop time of 105.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.214 hours/ns, 9.508 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.23     | 104.23     | 104.23     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24587    | 0.24587    | 0.24587    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.61674    | 0.61674    | 0.61674    |   0.0 |  0.59
Other   |            | 0.07656    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13697 ave 13697 max 13697 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:  1.81555e+06 ave 1.81555e+06 max 1.81555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815552
Ave neighs/atom = 453.888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.203714367873, Press = 1.55507587267962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11752.941   -11752.941   -11883.159   -11883.159    251.91467    251.91467    68121.779    68121.779    1168.3194    1168.3194 
   32000   -11751.643   -11751.643   -11883.736   -11883.736    255.54232    255.54232    68188.674    68188.674    169.78536    169.78536 
Loop time of 88.7987 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.666 hours/ns, 11.261 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.001     | 88.001     | 88.001     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23094    | 0.23094    | 0.23094    |   0.0 |  0.26
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48079    | 0.48079    | 0.48079    |   0.0 |  0.54
Other   |            | 0.0855     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13721 ave 13721 max 13721 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:  1.81599e+06 ave 1.81599e+06 max 1.81599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1815994
Ave neighs/atom = 453.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.202839803635, Press = 1.96579600756883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11751.643   -11751.643   -11883.736   -11883.736    255.54232    255.54232    68188.674    68188.674    169.78536    169.78536 
   33000   -11750.486   -11750.486   -11883.218   -11883.218    256.77896    256.77896     68217.52     68217.52   -221.08248   -221.08248 
Loop time of 94.3623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.212 hours/ns, 10.597 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.662     | 93.662     | 93.662     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20757    | 0.20757    | 0.20757    |   0.0 |  0.22
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.43238    | 0.43238    | 0.43238    |   0.0 |  0.46
Other   |            | 0.05985    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13668 ave 13668 max 13668 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:  1.81423e+06 ave 1.81423e+06 max 1.81423e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1814234
Ave neighs/atom = 453.558
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.271197919891, Press = 1.08453295052268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11750.486   -11750.486   -11883.218   -11883.218    256.77896    256.77896     68217.52     68217.52   -221.08248   -221.08248 
   34000   -11752.454   -11752.454   -11883.849   -11883.849    254.19215    254.19215    68214.513    68214.513    -242.5907    -242.5907 
Loop time of 85.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.780 hours/ns, 11.681 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.775     | 84.775     | 84.775     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24442    | 0.24442    | 0.24442    |   0.0 |  0.29
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.48833    | 0.48833    | 0.48833    |   0.0 |  0.57
Other   |            | 0.09948    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13655 ave 13655 max 13655 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:  1.81376e+06 ave 1.81376e+06 max 1.81376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813760
Ave neighs/atom = 453.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.262484321546, Press = 0.683429957724548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -11752.454   -11752.454   -11883.849   -11883.849    254.19215    254.19215    68214.513    68214.513    -242.5907    -242.5907 
   35000   -11754.993   -11754.993   -11883.544   -11883.544    248.69127    248.69127    68221.153    68221.153   -389.44101   -389.44101 
Loop time of 96.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.685 hours/ns, 10.410 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.362     | 95.362     | 95.362     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18261    | 0.18261    | 0.18261    |   0.0 |  0.19
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43988    | 0.43988    | 0.43988    |   0.0 |  0.46
Other   |            | 0.08192    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13685 ave 13685 max 13685 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:  1.8135e+06 ave 1.8135e+06 max 1.8135e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813500
Ave neighs/atom = 453.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272688067322, Press = 0.912183743982807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -11754.993   -11754.993   -11883.544   -11883.544    248.69127    248.69127    68221.153    68221.153   -389.44101   -389.44101 
   36000   -11748.522   -11748.522   -11880.769   -11880.769    255.84077    255.84077    68278.238    68278.238   -993.34359   -993.34359 
Loop time of 100.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.902 hours/ns, 9.956 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.693     | 99.693     | 99.693     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26885    | 0.26885    | 0.26885    |   0.0 |  0.27
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.42505    | 0.42505    | 0.42505    |   0.0 |  0.42
Other   |            | 0.06008    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13656 ave 13656 max 13656 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:  1.81311e+06 ave 1.81311e+06 max 1.81311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813110
Ave neighs/atom = 453.277
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68198.7297369223

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0