# 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 = 0.000332832 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_721930391003_000-files/b'AlU-library.meam' Al U ./SM_721930391003_000-files/b'AlU.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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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   -13309.104   -13309.104    -13439.96    -13439.96       253.15       253.15     66430.07     66430.07    2104.0128    2104.0128 
    1000   -13159.019   -13159.019   -13298.257   -13298.257    269.36623    269.36623    67685.603    67685.603    726.97752    726.97752 
Loop time of 102.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.844 ns/day, 28.441 hours/ns, 9.767 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    | 101.82     | 101.82     | 101.82     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11802    | 0.11802    | 0.11802    |   0.0 |  0.12
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35186    | 0.35186    | 0.35186    |   0.0 |  0.34
Other   |            | 0.09998    |            |       |  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:    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   -13159.019   -13159.019   -13298.257   -13298.257    269.36623    269.36623    67685.603    67685.603    726.97752    726.97752 
    2000   -13174.943   -13174.943   -13302.536   -13302.536    246.83646    246.83646    67671.847    67671.847    253.88195    253.88195 
Loop time of 107.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.27     | 107.27     | 107.27     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077761   | 0.077761   | 0.077761   |   0.0 |  0.07
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.3967     | 0.3967     | 0.3967     |   0.0 |  0.37
Other   |            | 0.04009    |            |       |  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:    160536 ave 160536 max 160536 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321072 ave 321072 max 321072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321072
Ave neighs/atom = 80.268
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -13174.943   -13174.943   -13302.536   -13302.536    246.83646    246.83646    67671.847    67671.847    253.88195    253.88195 
    3000   -13167.378   -13167.378   -13301.685   -13301.685    259.82763    259.82763    67697.855    67697.855    217.84429    217.84429 
Loop time of 107.921 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.978 hours/ns, 9.266 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    | 107.41     | 107.41     | 107.41     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13796    | 0.13796    | 0.13796    |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.32906    | 0.32906    | 0.32906    |   0.0 |  0.30
Other   |            | 0.03979    |            |       |  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:    160506 ave 160506 max 160506 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321012 ave 321012 max 321012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321012
Ave neighs/atom = 80.253
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   -13167.378   -13167.378   -13301.685   -13301.685    259.82763    259.82763    67697.855    67697.855    217.84429    217.84429 
    4000   -13172.363   -13172.363   -13300.143   -13300.143    247.19933    247.19933    67667.492    67667.492    481.17769    481.17769 
Loop time of 106.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.660 hours/ns, 9.365 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    | 106.14     | 106.14     | 106.14     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11818    | 0.11818    | 0.11818    |   0.0 |  0.11
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.45218    | 0.45218    | 0.45218    |   0.0 |  0.42
Other   |            | 0.06002    |            |       |  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:    160467 ave 160467 max 160467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320934 ave 320934 max 320934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320934
Ave neighs/atom = 80.2335
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   -13172.363   -13172.363   -13300.143   -13300.143    247.19933    247.19933    67667.492    67667.492    481.17769    481.17769 
    5000   -13168.021   -13168.021   -13297.744   -13297.744    250.95843    250.95843    67697.437    67697.437    463.71434    463.71434 
Loop time of 107.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.736 hours/ns, 9.341 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    | 106.59     | 106.59     | 106.59     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09805    | 0.09805    | 0.09805    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32344    | 0.32344    | 0.32344    |   0.0 |  0.30
Other   |            | 0.04003    |            |       |  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:    160514 ave 160514 max 160514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321028 ave 321028 max 321028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321028
Ave neighs/atom = 80.257
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 = 256.406719254294, Press = -115.400703189264
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   -13168.021   -13168.021   -13297.744   -13297.744    250.95843    250.95843    67697.437    67697.437    463.71434    463.71434 
    6000   -13170.861   -13170.861   -13299.916   -13299.916    249.66448    249.66448    67680.738    67680.738     357.4031     357.4031 
Loop time of 108.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.036 hours/ns, 9.248 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    | 107.41     | 107.41     | 107.41     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077785   | 0.077785   | 0.077785   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56246    | 0.56246    | 0.56246    |   0.0 |  0.52
Other   |            | 0.08012    |            |       |  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:    160490 ave 160490 max 160490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320980 ave 320980 max 320980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320980
Ave neighs/atom = 80.245
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 = 252.977046051346, Press = -3.01414966773741
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   -13170.861   -13170.861   -13299.916   -13299.916    249.66448    249.66448    67680.738    67680.738     357.4031     357.4031 
    7000   -13168.798   -13168.798   -13300.641   -13300.641    255.05994    255.05994    67689.619    67689.619    374.85674    374.85674 
Loop time of 112.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.339 hours/ns, 8.864 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    | 112.23     | 112.23     | 112.23     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058574   | 0.058574   | 0.058574   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4721     | 0.4721     | 0.4721     |   0.0 |  0.42
Other   |            | 0.06096    |            |       |  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:    160522 ave 160522 max 160522 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321044 ave 321044 max 321044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321044
Ave neighs/atom = 80.261
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 = 253.302319576083, Press = -5.0369339328804
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   -13168.798   -13168.798   -13300.641   -13300.641    255.05994    255.05994    67689.619    67689.619    374.85674    374.85674 
    8000   -13168.708   -13168.708   -13300.511   -13300.511    254.98066    254.98066    67655.411    67655.411    692.29619    692.29619 
Loop time of 115.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.118 hours/ns, 8.649 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.92     | 114.92     | 114.92     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11841    | 0.11841    | 0.11841    |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.57099    | 0.57099    | 0.57099    |   0.0 |  0.49
Other   |            | 0.02       |            |       |  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:    160537 ave 160537 max 160537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321074 ave 321074 max 321074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321074
Ave neighs/atom = 80.2685
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 = 253.150662415455, Press = 0.57800542929416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13168.708   -13168.708   -13300.511   -13300.511    254.98066    254.98066    67655.411    67655.411    692.29619    692.29619 
    9000   -13174.829   -13174.829   -13304.279   -13304.279    250.43014    250.43014    67565.201    67565.201    1263.0808    1263.0808 
Loop time of 110.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.694 hours/ns, 9.050 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.94     | 109.94     | 109.94     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077983   | 0.077983   | 0.077983   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42057    | 0.42057    | 0.42057    |   0.0 |  0.38
Other   |            | 0.05995    |            |       |  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:    160571 ave 160571 max 160571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321142 ave 321142 max 321142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321142
Ave neighs/atom = 80.2855
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 = 252.982957334842, Press = 0.926212854417412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13174.829   -13174.829   -13304.279   -13304.279    250.43014    250.43014    67565.201    67565.201    1263.0808    1263.0808 
   10000   -13169.793   -13169.793   -13301.842   -13301.842    255.45879    255.45879    67617.681    67617.681    934.64764    934.64764 
Loop time of 113.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.445 hours/ns, 8.834 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.55     | 112.55     | 112.55     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09798    | 0.09798    | 0.09798    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4914     | 0.4914     | 0.4914     |   0.0 |  0.43
Other   |            | 0.06009    |            |       |  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:    160761 ave 160761 max 160761 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321522 ave 321522 max 321522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321522
Ave neighs/atom = 80.3805
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 = 252.808267842749, Press = -1.50639666223197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13169.793   -13169.793   -13301.842   -13301.842    255.45879    255.45879    67617.681    67617.681    934.64764    934.64764 
   11000   -13163.578   -13163.578   -13297.107   -13297.107     258.3198     258.3198    67692.996    67692.996    624.41684    624.41684 
Loop time of 111.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.846 hours/ns, 9.005 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.39     | 110.39     | 110.39     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15852    | 0.15852    | 0.15852    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43547    | 0.43547    | 0.43547    |   0.0 |  0.39
Other   |            | 0.06       |            |       |  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:    160601 ave 160601 max 160601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321202 ave 321202 max 321202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321202
Ave neighs/atom = 80.3005
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 = 253.041112040048, Press = -2.37775865221475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13163.578   -13163.578   -13297.107   -13297.107     258.3198     258.3198    67692.996    67692.996    624.41684    624.41684 
   12000    -13171.93    -13171.93   -13304.614   -13304.614    256.68751    256.68751    67673.101    67673.101    117.96777    117.96777 
Loop time of 110.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.588 hours/ns, 9.081 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.54     | 109.54     | 109.54     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098899   | 0.098899   | 0.098899   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46069    | 0.46069    | 0.46069    |   0.0 |  0.42
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:    160436 ave 160436 max 160436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320872 ave 320872 max 320872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320872
Ave neighs/atom = 80.218
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 = 253.234716933355, Press = -3.31932233411247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13171.93    -13171.93   -13304.614   -13304.614    256.68751    256.68751    67673.101    67673.101    117.96777    117.96777 
   13000   -13168.389   -13168.389   -13300.388   -13300.388    255.36179    255.36179    67725.862    67725.862   -10.490654   -10.490654 
Loop time of 111.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.884 hours/ns, 8.994 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.67     | 110.67     | 110.67     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058222   | 0.058222   | 0.058222   |   0.0 |  0.05
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.399      | 0.399      | 0.399      |   0.0 |  0.36
Other   |            | 0.06014    |            |       |  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:    160411 ave 160411 max 160411 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320822 ave 320822 max 320822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320822
Ave neighs/atom = 80.2055
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 = 253.134316926634, Press = -2.80909084210446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13168.389   -13168.389   -13300.388   -13300.388    255.36179    255.36179    67725.862    67725.862   -10.490654   -10.490654 
   14000   -13172.005   -13172.005   -13301.167   -13301.167    249.87268    249.87268    67746.671    67746.671   -338.07562   -338.07562 
Loop time of 107.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 29.991 hours/ns, 9.262 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    | 107.4      | 107.4      | 107.4      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094554   | 0.094554   | 0.094554   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4317     | 0.4317     | 0.4317     |   0.0 |  0.40
Other   |            | 0.04022    |            |       |  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:    160356 ave 160356 max 160356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320712 ave 320712 max 320712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320712
Ave neighs/atom = 80.178
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 = 253.201121646371, Press = -1.82556772013712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13172.005   -13172.005   -13301.167   -13301.167    249.87268    249.87268    67746.671    67746.671   -338.07562   -338.07562 
   15000    -13167.05    -13167.05   -13299.836   -13299.836    256.88242    256.88242     67772.96     67772.96   -472.92867   -472.92867 
Loop time of 106.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.649 hours/ns, 9.369 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.14     | 106.14     | 106.14     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11898    | 0.11898    | 0.11898    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40038    | 0.40038    | 0.40038    |   0.0 |  0.38
Other   |            | 0.08017    |            |       |  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:    160357 ave 160357 max 160357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320714 ave 320714 max 320714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320714
Ave neighs/atom = 80.1785
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 = 253.354144728378, Press = -2.31983917786115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13167.05    -13167.05   -13299.836   -13299.836    256.88242    256.88242     67772.96     67772.96   -472.92867   -472.92867 
   16000   -13168.268   -13168.268   -13300.255   -13300.255    255.33918    255.33918    67769.661    67769.661    -404.4816    -404.4816 
Loop time of 107.237 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.788 hours/ns, 9.325 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    | 106.57     | 106.57     | 106.57     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12444    | 0.12444    | 0.12444    |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52314    | 0.52314    | 0.52314    |   0.0 |  0.49
Other   |            | 0.02008    |            |       |  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:    160387 ave 160387 max 160387 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320774 ave 320774 max 320774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320774
Ave neighs/atom = 80.1935
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 = 253.382850951955, Press = -0.96745592646676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13168.268   -13168.268   -13300.255   -13300.255    255.33918    255.33918    67769.661    67769.661    -404.4816    -404.4816 
   17000   -13172.457   -13172.457   -13301.383   -13301.383    249.41679    249.41679    67735.365    67735.365   -188.85462   -188.85462 
Loop time of 108.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.011 hours/ns, 9.256 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    | 107.45     | 107.45     | 107.45     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.11
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.45376    | 0.45376    | 0.45376    |   0.0 |  0.42
Other   |            | 0.01972    |            |       |  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:    160372 ave 160372 max 160372 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320744 ave 320744 max 320744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320744
Ave neighs/atom = 80.186
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 = 253.475941939242, Press = 0.147150236244651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13172.457   -13172.457   -13301.383   -13301.383    249.41679    249.41679    67735.365    67735.365   -188.85462   -188.85462 
   18000   -13168.335   -13168.335   -13300.952   -13300.952     256.5558     256.5558    67729.144    67729.144   -43.449888   -43.449888 
Loop time of 109.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.336 hours/ns, 9.157 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.76     | 108.76     | 108.76     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057994   | 0.057994   | 0.057994   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35488    | 0.35488    | 0.35488    |   0.0 |  0.32
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:    160454 ave 160454 max 160454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320908 ave 320908 max 320908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320908
Ave neighs/atom = 80.227
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 = 253.433749785042, Press = 2.2720826157493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13168.335   -13168.335   -13300.952   -13300.952     256.5558     256.5558    67729.144    67729.144   -43.449888   -43.449888 
   19000   -13169.718   -13169.718   -13300.002   -13300.002     252.0435     252.0435    67702.926    67702.926    204.22275    204.22275 
Loop time of 105.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.363 hours/ns, 9.460 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.91     | 104.91     | 104.91     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098289   | 0.098289   | 0.098289   |   0.0 |  0.09
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.62149    | 0.62149    | 0.62149    |   0.0 |  0.59
Other   |            | 0.08252    |            |       |  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:    160395 ave 160395 max 160395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320790 ave 320790 max 320790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320790
Ave neighs/atom = 80.1975
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 = 253.379539991099, Press = 2.06604955141108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13169.718   -13169.718   -13300.002   -13300.002     252.0435     252.0435    67702.926    67702.926    204.22275    204.22275 
   20000   -13169.338   -13169.338   -13299.768   -13299.768    252.32389    252.32389    67685.628    67685.628    427.71451    427.71451 
Loop time of 102.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.845 ns/day, 28.397 hours/ns, 9.782 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.49     | 101.49     | 101.49     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14988    | 0.14988    | 0.14988    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.491      | 0.491      | 0.491      |   0.0 |  0.48
Other   |            | 0.09856    |            |       |  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:    160472 ave 160472 max 160472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320944 ave 320944 max 320944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320944
Ave neighs/atom = 80.236
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 = 253.468829006081, Press = 0.908767868997493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13169.338   -13169.338   -13299.768   -13299.768    252.32389    252.32389    67685.628    67685.628    427.71451    427.71451 
   21000   -13168.679   -13168.679   -13301.359   -13301.359     256.6789     256.6789    67680.194    67680.194    356.17153    356.17153 
Loop time of 99.8607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.865 ns/day, 27.739 hours/ns, 10.014 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.239     | 99.239     | 99.239     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13869    | 0.13869    | 0.13869    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46246    | 0.46246    | 0.46246    |   0.0 |  0.46
Other   |            | 0.02023    |            |       |  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:    160413 ave 160413 max 160413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320826 ave 320826 max 320826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320826
Ave neighs/atom = 80.2065
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 = 253.452350927691, Press = 0.547210510868981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13168.679   -13168.679   -13301.359   -13301.359     256.6789     256.6789    67680.194    67680.194    356.17153    356.17153 
   22000   -13167.832   -13167.832   -13299.313   -13299.313    254.35929    254.35929     67706.54     67706.54    262.82006    262.82006 
Loop time of 99.5792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.661 hours/ns, 10.042 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    | 99.16      | 99.16      | 99.16      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079185   | 0.079185   | 0.079185   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29994    | 0.29994    | 0.29994    |   0.0 |  0.30
Other   |            | 0.03991    |            |       |  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:    160436 ave 160436 max 160436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320872 ave 320872 max 320872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320872
Ave neighs/atom = 80.218
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 = 253.431202857302, Press = -0.402640317682583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13167.832   -13167.832   -13299.313   -13299.313    254.35929    254.35929     67706.54     67706.54    262.82006    262.82006 
   23000   -13170.693   -13170.693   -13299.916   -13299.916    249.99132    249.99132    67703.702    67703.702    208.97509    208.97509 
Loop time of 99.2833 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.579 hours/ns, 10.072 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.832     | 98.832     | 98.832     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11877    | 0.11877    | 0.11877    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31281    | 0.31281    | 0.31281    |   0.0 |  0.32
Other   |            | 0.02014    |            |       |  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:    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 = 253.375791690035, Press = -0.261270252805138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13170.693   -13170.693   -13299.916   -13299.916    249.99132    249.99132    67703.702    67703.702    208.97509    208.97509 
   24000   -13166.929   -13166.929   -13297.545   -13297.545    252.68665    252.68665    67715.856    67715.856    262.33371    262.33371 
Loop time of 100.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.908 hours/ns, 9.953 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    | 99.915     | 99.915     | 99.915     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086806   | 0.086806   | 0.086806   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40864    | 0.40864    | 0.40864    |   0.0 |  0.41
Other   |            | 0.05987    |            |       |  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:    160489 ave 160489 max 160489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320978 ave 320978 max 320978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320978
Ave neighs/atom = 80.2445
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 = 253.376896721241, Press = -0.746326647725678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13166.929   -13166.929   -13297.545   -13297.545    252.68665    252.68665    67715.856    67715.856    262.33371    262.33371 
   25000   -13174.178   -13174.178   -13304.138   -13304.138    251.41757    251.41757    67700.028    67700.028    -127.3421    -127.3421 
Loop time of 99.3707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.603 hours/ns, 10.063 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.719     | 98.719     | 98.719     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11745    | 0.11745    | 0.11745    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45454    | 0.45454    | 0.45454    |   0.0 |  0.46
Other   |            | 0.07992    |            |       |  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:    160530 ave 160530 max 160530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  321060 ave 321060 max 321060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321060
Ave neighs/atom = 80.265
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 = 253.31631945108, Press = -1.3555619786767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13174.178   -13174.178   -13304.138   -13304.138    251.41757    251.41757    67700.028    67700.028    -127.3421    -127.3421 
   26000   -13169.596   -13169.596   -13300.512   -13300.512    253.26584    253.26584    67763.234    67763.234   -400.03988   -400.03988 
Loop time of 99.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.646 hours/ns, 10.048 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.786     | 98.786     | 98.786     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48159    | 0.48159    | 0.48159    |   0.0 |  0.48
Other   |            | 0.1403     |            |       |  0.14

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:    160429 ave 160429 max 160429 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320858 ave 320858 max 320858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320858
Ave neighs/atom = 80.2145
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 = 253.280373279805, Press = -2.49468230932594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13169.596   -13169.596   -13300.512   -13300.512    253.26584    253.26584    67763.234    67763.234   -400.03988   -400.03988 
   27000   -13172.072   -13172.072   -13303.978   -13303.978    255.18185    255.18185    67776.377    67776.377    -829.4411    -829.4411 
Loop time of 96.2728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.742 hours/ns, 10.387 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.783     | 95.783     | 95.783     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11844    | 0.11844    | 0.11844    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33139    | 0.33139    | 0.33139    |   0.0 |  0.34
Other   |            | 0.04005    |            |       |  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:    160337 ave 160337 max 160337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320674 ave 320674 max 320674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320674
Ave neighs/atom = 80.1685
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 = 253.215915633145, Press = -1.83349752617834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13172.072   -13172.072   -13303.978   -13303.978    255.18185    255.18185    67776.377    67776.377    -829.4411    -829.4411 
   28000   -13171.705   -13171.705   -13301.972   -13301.972    252.00956    252.00956    67761.689    67761.689   -529.52039   -529.52039 
Loop time of 98.1598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.267 hours/ns, 10.187 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.694     | 97.694     | 97.694     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09894    | 0.09894    | 0.09894    |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30721    | 0.30721    | 0.30721    |   0.0 |  0.31
Other   |            | 0.06006    |            |       |  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:    160317 ave 160317 max 160317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320634 ave 320634 max 320634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320634
Ave neighs/atom = 80.1585
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 = 253.22235541599, Press = -1.387174496711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13171.705   -13171.705   -13301.972   -13301.972    252.00956    252.00956    67761.689    67761.689   -529.52039   -529.52039 
   29000   -13171.386   -13171.386     -13301.2     -13301.2      251.135      251.135    67757.167    67757.167   -407.25381   -407.25381 
Loop time of 98.1347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.260 hours/ns, 10.190 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.499     | 97.499     | 97.499     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098013   | 0.098013   | 0.098013   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49786    | 0.49786    | 0.49786    |   0.0 |  0.51
Other   |            | 0.04002    |            |       |  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:    160365 ave 160365 max 160365 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320730 ave 320730 max 320730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320730
Ave neighs/atom = 80.1825
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 = 253.253907133758, Press = -0.840566999420336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13171.386   -13171.386     -13301.2     -13301.2      251.135      251.135    67757.167    67757.167   -407.25381   -407.25381 
   30000   -13173.755   -13173.755   -13301.189   -13301.189    246.53022    246.53022      67759.6      67759.6   -518.62458   -518.62458 
Loop time of 91.5722 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.437 hours/ns, 10.920 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    | 91.063     | 91.063     | 91.063     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058319   | 0.058319   | 0.058319   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41053    | 0.41053    | 0.41053    |   0.0 |  0.45
Other   |            | 0.0399     |            |       |  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:    160417 ave 160417 max 160417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320834 ave 320834 max 320834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320834
Ave neighs/atom = 80.2085
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 = 253.27210315624, Press = -0.844854775623137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13173.755   -13173.755   -13301.189   -13301.189    246.53022    246.53022      67759.6      67759.6   -518.62458   -518.62458 
   31000   -13170.458   -13170.458    -13302.22    -13302.22    254.90127    254.90127    67805.975    67805.975   -933.66795   -933.66795 
Loop time of 84.8956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.582 hours/ns, 11.779 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    | 84.497     | 84.497     | 84.497     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12829    | 0.12829    | 0.12829    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20075    | 0.20075    | 0.20075    |   0.0 |  0.24
Other   |            | 0.06991    |            |       |  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:    160311 ave 160311 max 160311 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320622 ave 320622 max 320622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320622
Ave neighs/atom = 80.1555
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 = 253.191925837137, Press = -0.779537508999411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13170.458   -13170.458    -13302.22    -13302.22    254.90127    254.90127    67805.975    67805.975   -933.66795   -933.66795 
   32000   -13171.177   -13171.177   -13301.945   -13301.945    252.98023    252.98023    67874.247    67874.247    -1677.434    -1677.434 
Loop time of 85.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.633 hours/ns, 11.754 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    | 84.618     | 84.618     | 84.618     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11826    | 0.11826    | 0.11826    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2407     | 0.2407     | 0.2407     |   0.0 |  0.28
Other   |            | 0.1001     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    160299 ave 160299 max 160299 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320598 ave 320598 max 320598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320598
Ave neighs/atom = 80.1495
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 = 253.199662898535, Press = -1.0434013550026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13171.177   -13171.177   -13301.945   -13301.945    252.98023    252.98023    67874.247    67874.247    -1677.434    -1677.434 
   33000    -13165.98    -13165.98   -13298.552   -13298.552    256.46968    256.46968    67853.736    67853.736   -1145.8148   -1145.8148 
Loop time of 88.1958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.499 hours/ns, 11.338 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.804     | 87.804     | 87.804     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11178    | 0.11178    | 0.11178    |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24035    | 0.24035    | 0.24035    |   0.0 |  0.27
Other   |            | 0.03981    |            |       |  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:    160143 ave 160143 max 160143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320286 ave 320286 max 320286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320286
Ave neighs/atom = 80.0715
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 = 253.225864234503, Press = -0.426286410006476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13165.98    -13165.98   -13298.552   -13298.552    256.46968    256.46968    67853.736    67853.736   -1145.8148   -1145.8148 
   34000   -13172.033   -13172.033   -13302.795   -13302.795    252.96705    252.96705    67762.692    67762.692   -602.13441   -602.13441 
Loop time of 85.6244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.785 hours/ns, 11.679 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.254     | 85.254     | 85.254     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068389   | 0.068389   | 0.068389   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2822     | 0.2822     | 0.2822     |   0.0 |  0.33
Other   |            | 0.02003    |            |       |  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:    160220 ave 160220 max 160220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  320440 ave 320440 max 320440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320440
Ave neighs/atom = 80.11
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
67719.7798750286

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0