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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.049998886883259*${_u_distance}
variable latticeconst_converted equal 4.049998886883259*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999888688326
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463963 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_811588957187_000-files/b'library-Al.meam' Al ./SM_811588957187_000-files/b'Al.meam' Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.070226323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*1*${_u_distance})
variable      V0_metal equal 66430.070226323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.070226323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.070226323 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.427   -13288.427    -13439.96    -13439.96       293.15       293.15     66430.07     66430.07    2436.4659    2436.4659 
    1000   -13113.188   -13113.188   -13270.562   -13270.562    304.45098    304.45098    68076.303    68076.303   -527.20942   -527.20942 
Loop time of 109.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.355 hours/ns, 9.151 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    | 108.74     | 108.74     | 108.74     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098758   | 0.098758   | 0.098758   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.39633    | 0.39633    | 0.39633    |   0.0 |  0.36
Other   |            | 0.0403     |            |       |  0.04

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:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13113.188   -13113.188   -13270.562   -13270.562    304.45098    304.45098    68076.303    68076.303   -527.20942   -527.20942 
    2000   -13131.578   -13131.578   -13279.787   -13279.787    286.72093    286.72093    67880.454    67880.454    441.73113    441.73113 
Loop time of 112.238 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.177 hours/ns, 8.910 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    | 111.62     | 111.62     | 111.62     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07899    | 0.07899    | 0.07899    |   0.0 |  0.07
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.45747    | 0.45747    | 0.45747    |   0.0 |  0.41
Other   |            | 0.07994    |            |       |  0.07

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:    160182 ave 160182 max 160182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320364 ave 320364 max 320364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320364
Ave neighs/atom = 80.091
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) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13131.578   -13131.578   -13279.787   -13279.787    286.72093    286.72093    67880.454    67880.454    441.73113    441.73113 
    3000   -13122.272   -13122.272   -13273.816   -13273.816    293.17219    293.17219    67966.348    67966.348    183.18512    183.18512 
Loop time of 112.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.17     | 112.17     | 112.17     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17949    | 0.17949    | 0.17949    |   0.0 |  0.16
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.37774    | 0.37774    | 0.37774    |   0.0 |  0.33
Other   |            | 0.04012    |            |       |  0.04

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:    160341 ave 160341 max 160341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320682 ave 320682 max 320682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320682
Ave neighs/atom = 80.1705
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) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13122.272   -13122.272   -13273.816   -13273.816    293.17219    293.17219    67966.348    67966.348    183.18512    183.18512 
    4000   -13128.516   -13128.516   -13279.702   -13279.702    292.48085    292.48085    67966.024    67966.024   -343.14244   -343.14244 
Loop time of 108.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.025 hours/ns, 9.252 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.39     | 107.39     | 107.39     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15927    | 0.15927    | 0.15927    |   0.0 |  0.15
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.49608    | 0.49608    | 0.49608    |   0.0 |  0.46
Other   |            | 0.04       |            |       |  0.04

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:    160294 ave 160294 max 160294 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320588 ave 320588 max 320588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320588
Ave neighs/atom = 80.147
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) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13128.516   -13128.516   -13279.702   -13279.702    292.48085    292.48085    67966.024    67966.024   -343.14244   -343.14244 
    5000   -13121.865   -13121.865   -13275.129   -13275.129    296.50067    296.50067    67913.626    67913.626    565.02997    565.02997 
Loop time of 112.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.361 hours/ns, 8.858 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.28     | 112.28     | 112.28     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079225   | 0.079225   | 0.079225   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45495    | 0.45495    | 0.45495    |   0.0 |  0.40
Other   |            | 0.08045    |            |       |  0.07

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:    160319 ave 160319 max 160319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320638 ave 320638 max 320638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320638
Ave neighs/atom = 80.1595
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 = 296.469444402708, Press = -46.4370452165914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13121.865   -13121.865   -13275.129   -13275.129    296.50067    296.50067    67913.626    67913.626    565.02997    565.02997 
    6000   -13129.152   -13129.152   -13280.274   -13280.274    292.35564    292.35564      68041.2      68041.2   -1093.2568   -1093.2568 
Loop time of 111.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.895 hours/ns, 8.991 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.52     | 110.52     | 110.52     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1392     | 0.1392     | 0.1392     |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46178    | 0.46178    | 0.46178    |   0.0 |  0.42
Other   |            | 0.09992    |            |       |  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:    160374 ave 160374 max 160374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320748 ave 320748 max 320748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320748
Ave neighs/atom = 80.187
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 = 293.183152540814, Press = -13.2858209455104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13129.152   -13129.152   -13280.274   -13280.274    292.35564    292.35564      68041.2      68041.2   -1093.2568   -1093.2568 
    7000   -13123.513   -13123.513    -13278.03    -13278.03     298.9244     298.9244     67904.83     67904.83    445.14944    445.14944 
Loop time of 109.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.346 hours/ns, 9.154 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.6      | 108.6      | 108.6      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085634   | 0.085634   | 0.085634   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.457      | 0.457      | 0.457      |   0.0 |  0.42
Other   |            | 0.1001     |            |       |  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:    160198 ave 160198 max 160198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320396 ave 320396 max 320396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320396
Ave neighs/atom = 80.099
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 = 293.370429638352, Press = 18.0301254589633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13123.513   -13123.513    -13278.03    -13278.03     298.9244     298.9244     67904.83     67904.83    445.14944    445.14944 
    8000   -13127.142   -13127.142   -13277.665   -13277.665    291.19615    291.19615    67948.661    67948.661   -18.186973   -18.186973 
Loop time of 107.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.733 hours/ns, 9.342 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.39     | 106.39     | 106.39     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099195   | 0.099195   | 0.099195   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44595    | 0.44595    | 0.44595    |   0.0 |  0.42
Other   |            | 0.1        |            |       |  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:    160368 ave 160368 max 160368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320736 ave 320736 max 320736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320736
Ave neighs/atom = 80.184
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 = 293.158723198887, Press = -13.2273477003739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13127.142   -13127.142   -13277.665   -13277.665    291.19615    291.19615    67948.661    67948.661   -18.186973   -18.186973 
    9000   -13124.419   -13124.419   -13276.154   -13276.154    293.54047    293.54047     67990.18     67990.18   -226.48496   -226.48496 
Loop time of 106.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.551 hours/ns, 9.400 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    | 105.82     | 105.82     | 105.82     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079095   | 0.079095   | 0.079095   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42333    | 0.42333    | 0.42333    |   0.0 |  0.40
Other   |            | 0.05982    |            |       |  0.06

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:    160332 ave 160332 max 160332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320664 ave 320664 max 320664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320664
Ave neighs/atom = 80.166
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 = 292.912119300686, Press = 4.7922853186369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13124.419   -13124.419   -13276.154   -13276.154    293.54047    293.54047     67990.18     67990.18   -226.48496   -226.48496 
   10000    -13132.72    -13132.72   -13281.509   -13281.509    287.84222    287.84222    67846.888    67846.888     631.8015     631.8015 
Loop time of 105.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.414 hours/ns, 9.444 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.39     | 105.39     | 105.39     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058644   | 0.058644   | 0.058644   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38192    | 0.38192    | 0.38192    |   0.0 |  0.36
Other   |            | 0.05998    |            |       |  0.06

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:    160296 ave 160296 max 160296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320592 ave 320592 max 320592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320592
Ave neighs/atom = 80.148
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 = 292.613618634572, Press = -1.45743744167521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13132.72    -13132.72   -13281.509   -13281.509    287.84222    287.84222    67846.888    67846.888     631.8015     631.8015 
   11000   -13126.049   -13126.049    -13274.58    -13274.58    287.34186    287.34186    68004.009    68004.009   -302.92994   -302.92994 
Loop time of 105.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.87     | 104.87     | 104.87     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12345    | 0.12345    | 0.12345    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24163    | 0.24163    | 0.24163    |   0.0 |  0.23
Other   |            | 0.03971    |            |       |  0.04

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:    160430 ave 160430 max 160430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320860 ave 320860 max 320860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320860
Ave neighs/atom = 80.215
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 = 292.555289747861, Press = 0.770928346365487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13126.049   -13126.049    -13274.58    -13274.58    287.34186    287.34186    68004.009    68004.009   -302.92994   -302.92994 
   12000   -13128.038   -13128.038   -13278.589   -13278.589    291.25131    291.25131    67864.159    67864.159    769.31289    769.31289 
Loop time of 102.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.574 hours/ns, 9.721 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.43     | 102.43     | 102.43     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058771   | 0.058771   | 0.058771   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32084    | 0.32084    | 0.32084    |   0.0 |  0.31
Other   |            | 0.0597     |            |       |  0.06

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:    160185 ave 160185 max 160185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320370 ave 320370 max 320370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320370
Ave neighs/atom = 80.0925
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 = 292.432703998277, Press = 1.08080495476885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13128.038   -13128.038   -13278.589   -13278.589    291.25131    291.25131    67864.159    67864.159    769.31289    769.31289 
   13000   -13124.963   -13124.963   -13275.908   -13275.908    292.01357    292.01357    68037.618    68037.618   -762.98603   -762.98603 
Loop time of 104.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.903 hours/ns, 9.611 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.41     | 103.41     | 103.41     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078908   | 0.078908   | 0.078908   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50056    | 0.50056    | 0.50056    |   0.0 |  0.48
Other   |            | 0.05968    |            |       |  0.06

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:    160391 ave 160391 max 160391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320782 ave 320782 max 320782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320782
Ave neighs/atom = 80.1955
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 = 292.556076767199, Press = -3.35129807722775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13124.963   -13124.963   -13275.908   -13275.908    292.01357    292.01357    68037.618    68037.618   -762.98603   -762.98603 
   14000   -13126.465   -13126.465    -13278.12    -13278.12    293.38652    293.38652    67884.358    67884.358    641.67557    641.67557 
Loop time of 102.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.470 hours/ns, 9.757 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.76     | 101.76     | 101.76     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059403   | 0.059403   | 0.059403   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.57251    | 0.57251    | 0.57251    |   0.0 |  0.56
Other   |            | 0.1002     |            |       |  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:    160132 ave 160132 max 160132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320264 ave 320264 max 320264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320264
Ave neighs/atom = 80.066
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 = 292.604483633595, Press = 5.49609292447081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13126.465   -13126.465    -13278.12    -13278.12    293.38652    293.38652    67884.358    67884.358    641.67557    641.67557 
   15000   -13130.539   -13130.539    -13280.42    -13280.42    289.95505    289.95505    67902.763    67902.763     157.4405     157.4405 
Loop time of 98.1599 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.267 hours/ns, 10.187 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.66      | 97.66      | 97.66      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098844   | 0.098844   | 0.098844   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3614     | 0.3614     | 0.3614     |   0.0 |  0.37
Other   |            | 0.0398     |            |       |  0.04

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:    160374 ave 160374 max 160374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320748 ave 320748 max 320748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320748
Ave neighs/atom = 80.187
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 = 292.611739335571, Press = -3.35842755456214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13130.539   -13130.539    -13280.42    -13280.42    289.95505    289.95505    67902.763    67902.763     157.4405     157.4405 
   16000   -13123.361   -13123.361   -13276.298   -13276.298    295.86581    295.86581    67983.447    67983.447   -166.61933   -166.61933 
Loop time of 98.2988 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.305 hours/ns, 10.173 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.86      | 97.86      | 97.86      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098423   | 0.098423   | 0.098423   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26089    | 0.26089    | 0.26089    |   0.0 |  0.27
Other   |            | 0.07991    |            |       |  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:    160398 ave 160398 max 160398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320796 ave 320796 max 320796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320796
Ave neighs/atom = 80.199
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 = 292.64895144977, Press = 1.96023560705141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13123.361   -13123.361   -13276.298   -13276.298    295.86581    295.86581    67983.447    67983.447   -166.61933   -166.61933 
   17000   -13128.811   -13128.811   -13278.277   -13278.277    289.15077    289.15077    67902.935    67902.935    441.70767    441.70767 
Loop time of 100.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.864 ns/day, 27.788 hours/ns, 9.996 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.617     | 99.617     | 99.617     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059171   | 0.059171   | 0.059171   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32056    | 0.32056    | 0.32056    |   0.0 |  0.32
Other   |            | 0.03988    |            |       |  0.04

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:    160237 ave 160237 max 160237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320474 ave 320474 max 320474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320474
Ave neighs/atom = 80.1185
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 = 292.80105093205, Press = -0.223248484778386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13128.811   -13128.811   -13278.277   -13278.277    289.15077    289.15077    67902.935    67902.935    441.70767    441.70767 
   18000    -13131.39    -13131.39   -13280.116   -13280.116    287.72072    287.72072    67951.534    67951.534   -213.96514   -213.96514 
Loop time of 98.2239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.284 hours/ns, 10.181 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.656     | 97.656     | 97.656     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14515    | 0.14515    | 0.14515    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40315    | 0.40315    | 0.40315    |   0.0 |  0.41
Other   |            | 0.01973    |            |       |  0.02

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:    160404 ave 160404 max 160404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320808 ave 320808 max 320808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320808
Ave neighs/atom = 80.202
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 = 292.78043891776, Press = 0.591266892549052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13131.39    -13131.39   -13280.116   -13280.116    287.72072    287.72072    67951.534    67951.534   -213.96514   -213.96514 
   19000   -13124.543   -13124.543   -13278.097   -13278.097    297.06164    297.06164    67884.877    67884.877    674.18794    674.18794 
Loop time of 99.5281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.647 hours/ns, 10.047 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.887     | 98.887     | 98.887     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079118   | 0.079118   | 0.079118   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52207    | 0.52207    | 0.52207    |   0.0 |  0.52
Other   |            | 0.04014    |            |       |  0.04

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:    160361 ave 160361 max 160361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320722 ave 320722 max 320722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320722
Ave neighs/atom = 80.1805
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 = 292.749681434523, Press = 0.352308255297407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13124.543   -13124.543   -13278.097   -13278.097    297.06164    297.06164    67884.877    67884.877    674.18794    674.18794 
   20000   -13124.287   -13124.287   -13278.665   -13278.665    298.65451    298.65451     68051.95     68051.95   -1045.5779   -1045.5779 
Loop time of 92.6934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.932 ns/day, 25.748 hours/ns, 10.788 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.294     | 92.294     | 92.294     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038926   | 0.038926   | 0.038926   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3212     | 0.3212     | 0.3212     |   0.0 |  0.35
Other   |            | 0.03973    |            |       |  0.04

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:    160432 ave 160432 max 160432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320864 ave 320864 max 320864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320864
Ave neighs/atom = 80.216
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 = 292.688646201486, Press = -0.608386762212436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13124.287   -13124.287   -13278.665   -13278.665    298.65451    298.65451     68051.95     68051.95   -1045.5779   -1045.5779 
   21000   -13126.846   -13126.846   -13277.478   -13277.478    291.40866    291.40866    67876.975    67876.975    681.05511    681.05511 
Loop time of 97.0427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.956 hours/ns, 10.305 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.544     | 96.544     | 96.544     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13901    | 0.13901    | 0.13901    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3312     | 0.3312     | 0.3312     |   0.0 |  0.34
Other   |            | 0.02839    |            |       |  0.03

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:    160198 ave 160198 max 160198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320396 ave 320396 max 320396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320396
Ave neighs/atom = 80.099
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 = 292.830759310464, Press = 1.36452284042112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13126.846   -13126.846   -13277.478   -13277.478    291.40866    291.40866    67876.975    67876.975    681.05511    681.05511 
   22000   -13121.536   -13121.536   -13274.042   -13274.042    295.03254    295.03254    68040.563    68040.563   -603.98663   -603.98663 
Loop time of 98.2215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.284 hours/ns, 10.181 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.657     | 97.657     | 97.657     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14867    | 0.14867    | 0.14867    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37625    | 0.37625    | 0.37625    |   0.0 |  0.38
Other   |            | 0.03977    |            |       |  0.04

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:    160378 ave 160378 max 160378 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320756 ave 320756 max 320756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320756
Ave neighs/atom = 80.189
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 = 292.880368504509, Press = -0.624647551989896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13121.536   -13121.536   -13274.042   -13274.042    295.03254    295.03254    68040.563    68040.563   -603.98663   -603.98663 
   23000   -13126.596   -13126.596   -13277.782   -13277.782    292.47944    292.47944    67871.333    67871.333    728.80588    728.80588 
Loop time of 94.7762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.327 hours/ns, 10.551 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    | 94.155     | 94.155     | 94.155     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14932    | 0.14932    | 0.14932    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41187    | 0.41187    | 0.41187    |   0.0 |  0.43
Other   |            | 0.05988    |            |       |  0.06

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:    160159 ave 160159 max 160159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320318 ave 320318 max 320318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320318
Ave neighs/atom = 80.0795
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 = 293.003261589953, Press = 1.78462019983668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13126.596   -13126.596   -13277.782   -13277.782    292.47944    292.47944    67871.333    67871.333    728.80588    728.80588 
   24000   -13124.733   -13124.733   -13273.797   -13273.797    288.37409    288.37409    68014.313    68014.313   -370.87953   -370.87953 
Loop time of 90.8524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.951 ns/day, 25.237 hours/ns, 11.007 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.342     | 90.342     | 90.342     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058919   | 0.058919   | 0.058919   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37184    | 0.37184    | 0.37184    |   0.0 |  0.41
Other   |            | 0.07986    |            |       |  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:    160428 ave 160428 max 160428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320856 ave 320856 max 320856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320856
Ave neighs/atom = 80.214
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 = 292.99912626805, Press = -3.5031836029377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13124.733   -13124.733   -13273.797   -13273.797    288.37409    288.37409    68014.313    68014.313   -370.87953   -370.87953 
   25000   -13129.181   -13129.181   -13279.412   -13279.412    290.63186    290.63186    67926.575    67926.575    58.860714    58.860714 
Loop time of 81.5853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.059 ns/day, 22.663 hours/ns, 12.257 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.126     | 81.126     | 81.126     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06855    | 0.06855    | 0.06855    |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37047    | 0.37047    | 0.37047    |   0.0 |  0.45
Other   |            | 0.02012    |            |       |  0.02

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:    160264 ave 160264 max 160264 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320528 ave 320528 max 320528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320528
Ave neighs/atom = 80.132
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 = 293.067578197589, Press = 1.77167843909566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13129.181   -13129.181   -13279.412   -13279.412    290.63186    290.63186    67926.575    67926.575    58.860714    58.860714 
   26000   -13123.786   -13123.786    -13276.15    -13276.15    294.75813    294.75813    67941.792    67941.792    213.62012    213.62012 
Loop time of 83.2924 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.137 hours/ns, 12.006 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.745     | 82.745     | 82.745     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13555    | 0.13555    | 0.13555    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39226    | 0.39226    | 0.39226    |   0.0 |  0.47
Other   |            | 0.01982    |            |       |  0.02

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:    160382 ave 160382 max 160382 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320764 ave 320764 max 320764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320764
Ave neighs/atom = 80.191
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 = 293.074440951947, Press = -0.79485865061217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13123.786   -13123.786    -13276.15    -13276.15    294.75813    294.75813    67941.792    67941.792    213.62012    213.62012 
   27000   -13125.943   -13125.943   -13278.148   -13278.148    294.45165    294.45165    67966.957    67966.957   -160.94396   -160.94396 
Loop time of 85.8786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.855 hours/ns, 11.644 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    | 85.479     | 85.479     | 85.479     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077989   | 0.077989   | 0.077989   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25225    | 0.25225    | 0.25225    |   0.0 |  0.29
Other   |            | 0.06975    |            |       |  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:    160359 ave 160359 max 160359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320718 ave 320718 max 320718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320718
Ave neighs/atom = 80.1795
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 = 293.073781330656, Press = 0.988883913845161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13125.943   -13125.943   -13278.148   -13278.148    294.45165    294.45165    67966.957    67966.957   -160.94396   -160.94396 
   28000   -13127.203   -13127.203   -13279.539   -13279.539    294.70462    294.70462    67890.925    67890.925     419.9724     419.9724 
Loop time of 86.9686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.158 hours/ns, 11.498 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    | 86.447     | 86.447     | 86.447     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049087   | 0.049087   | 0.049087   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43223    | 0.43223    | 0.43223    |   0.0 |  0.50
Other   |            | 0.0398     |            |       |  0.05

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:    160298 ave 160298 max 160298 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320596 ave 320596 max 320596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320596
Ave neighs/atom = 80.149
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 = 293.045907697209, Press = -0.725589345416559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13127.203   -13127.203   -13279.539   -13279.539    294.70462    294.70462    67890.925    67890.925     419.9724     419.9724 
   29000   -13124.056   -13124.056   -13276.583   -13276.583    295.07443    295.07443    68145.767    68145.767   -1792.3661   -1792.3661 
Loop time of 81.4147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.615 hours/ns, 12.283 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.888     | 80.888     | 80.888     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34451    | 0.34451    | 0.34451    |   0.0 |  0.42
Other   |            | 0.0596     |            |       |  0.07

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:    160408 ave 160408 max 160408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320816 ave 320816 max 320816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320816
Ave neighs/atom = 80.204
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.039557856731, Press = 1.25383922557925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13124.056   -13124.056   -13276.583   -13276.583    295.07443    295.07443    68145.767    68145.767   -1792.3661   -1792.3661 
   30000   -13123.215   -13123.215   -13277.558   -13277.558    298.58772    298.58772    67871.182    67871.182    833.26254    833.26254 
Loop time of 83.2274 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.119 hours/ns, 12.015 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.808     | 82.808     | 82.808     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07921    | 0.07921    | 0.07921    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32063    | 0.32063    | 0.32063    |   0.0 |  0.39
Other   |            | 0.01964    |            |       |  0.02

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:    159973 ave 159973 max 159973 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  319946 ave 319946 max 319946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319946
Ave neighs/atom = 79.9865
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 = 293.010353459518, Press = 0.409322988818647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.11 | 15.11 | 15.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13123.215   -13123.215   -13277.558   -13277.558    298.58772    298.58772    67871.182    67871.182    833.26254    833.26254 
   31000   -13129.973   -13129.973   -13279.963   -13279.963    290.16733    290.16733    67995.404    67995.404   -657.73273   -657.73273 
Loop time of 81.4554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.061 ns/day, 22.626 hours/ns, 12.277 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.077     | 81.077     | 81.077     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12899    | 0.12899    | 0.12899    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22981    | 0.22981    | 0.22981    |   0.0 |  0.28
Other   |            | 0.01977    |            |       |  0.02

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:    160409 ave 160409 max 160409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320818 ave 320818 max 320818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320818
Ave neighs/atom = 80.2045
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
67950.9052639021

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0