# 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 5.913618618249901*${_u_distance}
variable latticeconst_converted equal 5.913618618249901*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.9136186182499
Lattice spacing in x,y,z = 5.91362 5.91362 5.91362
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000449896 secs

variable mass_converted equal 227.0*${_u_mass}
variable mass_converted equal 227.0*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ac
mass          1 ${mass_converted}
mass          1 227

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 206804.477591344    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 206804.477591344*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 206804.477591344 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -74781.662   -74781.662   -74912.518   -74912.518       253.15       253.15    206804.48    206804.48    676.02042    676.02042 
    1000   -74644.983   -74644.983   -74781.666   -74781.666    264.42402    264.42402    207102.53    207102.53   -755.80384   -755.80384 
Loop time of 53.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.902 hours/ns, 18.640 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    | 52.88      | 52.88      | 52.88      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30435    | 0.30435    | 0.30435    |   0.0 |  0.57
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39879    | 0.39879    | 0.39879    |   0.0 |  0.74
Other   |            | 0.06491    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.728e+06 ave 2.728e+06 max 2.728e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2728000
Ave neighs/atom = 682
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -74644.983   -74644.983   -74781.666   -74781.666    264.42402    264.42402    207102.53    207102.53   -755.80384   -755.80384 
    2000   -74650.991   -74650.991   -74779.092   -74779.092     247.8193     247.8193     207103.2     207103.2    -704.0341    -704.0341 
Loop time of 58.4316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.231 hours/ns, 17.114 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    | 57.675     | 57.675     | 57.675     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28468    | 0.28468    | 0.28468    |   0.0 |  0.49
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.4074     | 0.4074     | 0.4074     |   0.0 |  0.70
Other   |            | 0.0645     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72292e+06 ave 2.72292e+06 max 2.72292e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722922
Ave neighs/atom = 680.731
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -74650.991   -74650.991   -74779.092   -74779.092     247.8193     247.8193     207103.2     207103.2    -704.0341    -704.0341 
    3000    -74652.11    -74652.11   -74785.343   -74785.343    257.74897    257.74897    207031.33    207031.33    693.43017    693.43017 
Loop time of 55.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.468 hours/ns, 17.958 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.052     | 55.052     | 55.052     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20547    | 0.20547    | 0.20547    |   0.0 |  0.37
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.36886    | 0.36886    | 0.36886    |   0.0 |  0.66
Other   |            | 0.05878    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72275e+06 ave 2.72275e+06 max 2.72275e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722754
Ave neighs/atom = 680.688
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -74652.11    -74652.11   -74785.343   -74785.343    257.74897    257.74897    207031.33    207031.33    693.43017    693.43017 
    4000   -74647.985   -74647.985   -74784.386   -74784.386    263.87695    263.87695    207047.73    207047.73    374.36629    374.36629 
Loop time of 57.8527 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.070 hours/ns, 17.285 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    | 57.144     | 57.144     | 57.144     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1748     | 0.1748     | 0.1748     |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.48901    | 0.48901    | 0.48901    |   0.0 |  0.85
Other   |            | 0.0447     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72358e+06 ave 2.72358e+06 max 2.72358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723584
Ave neighs/atom = 680.896
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -74647.985   -74647.985   -74784.386   -74784.386    263.87695    263.87695    207047.73    207047.73    374.36629    374.36629 
    5000   -74653.363   -74653.363   -74780.415   -74780.415    245.79118    245.79118    207058.53    207058.53    253.77529    253.77529 
Loop time of 58.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.474 ns/day, 16.287 hours/ns, 17.055 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.908     | 57.908     | 57.908     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20358    | 0.20358    | 0.20358    |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.45691    | 0.45691    | 0.45691    |   0.0 |  0.78
Other   |            | 0.06429    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72316e+06 ave 2.72316e+06 max 2.72316e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723160
Ave neighs/atom = 680.79
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 250.984474935752, Press = 25.8349232203602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -74653.363   -74653.363   -74780.415   -74780.415    245.79118    245.79118    207058.53    207058.53    253.77529    253.77529 
    6000   -74648.469   -74648.469   -74774.627   -74774.627    244.06116    244.06116    207019.83    207019.83    1362.1032    1362.1032 
Loop time of 59.1353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.461 ns/day, 16.426 hours/ns, 16.910 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.372     | 58.372     | 58.372     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29546    | 0.29546    | 0.29546    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40312    | 0.40312    | 0.40312    |   0.0 |  0.68
Other   |            | 0.06458    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72339e+06 ave 2.72339e+06 max 2.72339e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723390
Ave neighs/atom = 680.847
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 = 252.793608045594, Press = -2.16415301966152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -74648.469   -74648.469   -74774.627   -74774.627    244.06116    244.06116    207019.83    207019.83    1362.1032    1362.1032 
    7000   -74650.769   -74650.769   -74789.344   -74789.344    268.08194    268.08194    206968.28    206968.28    2009.0147    2009.0147 
Loop time of 56.8901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.803 hours/ns, 17.578 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.026     | 56.026     | 56.026     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32557    | 0.32557    | 0.32557    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48261    | 0.48261    | 0.48261    |   0.0 |  0.85
Other   |            | 0.05556    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.7232e+06 ave 2.7232e+06 max 2.7232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723204
Ave neighs/atom = 680.801
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 = 252.861453230397, Press = -0.0899874579759485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -74650.769   -74650.769   -74789.344   -74789.344    268.08194    268.08194    206968.28    206968.28    2009.0147    2009.0147 
    8000   -74650.834   -74650.834   -74781.833   -74781.833     253.4273     253.4273    207015.04    207015.04    1208.3665    1208.3665 
Loop time of 56.4187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.531 ns/day, 15.672 hours/ns, 17.725 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    | 55.702     | 55.702     | 55.702     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22795    | 0.22795    | 0.22795    |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40429    | 0.40429    | 0.40429    |   0.0 |  0.72
Other   |            | 0.08459    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72429e+06 ave 2.72429e+06 max 2.72429e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2724288
Ave neighs/atom = 681.072
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 = 252.882799943427, Press = 1.85707901643704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -74650.834   -74650.834   -74781.833   -74781.833     253.4273     253.4273    207015.04    207015.04    1208.3665    1208.3665 
    9000   -74651.034   -74651.034   -74788.145   -74788.145    265.25164    265.25164    207049.25    207049.25    207.95157    207.95157 
Loop time of 57.2659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.907 hours/ns, 17.462 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.419     | 56.419     | 56.419     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20518    | 0.20518    | 0.20518    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57652    | 0.57652    | 0.57652    |   0.0 |  1.01
Other   |            | 0.06498    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72357e+06 ave 2.72357e+06 max 2.72357e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723574
Ave neighs/atom = 680.894
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 = 252.678061700132, Press = 1.17125147085142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -74651.034   -74651.034   -74788.145   -74788.145    265.25164    265.25164    207049.25    207049.25    207.95157    207.95157 
   10000   -74650.953   -74650.953   -74781.394   -74781.394    252.34876    252.34876    207063.45    207063.45    120.89374    120.89374 
Loop time of 58.3601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.480 ns/day, 16.211 hours/ns, 17.135 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.567     | 57.567     | 57.567     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23554    | 0.23554    | 0.23554    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42237    | 0.42237    | 0.42237    |   0.0 |  0.72
Other   |            | 0.1348     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72358e+06 ave 2.72358e+06 max 2.72358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723584
Ave neighs/atom = 680.896
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 = 252.705209874139, Press = -0.512140312352497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -74650.953   -74650.953   -74781.394   -74781.394    252.34876    252.34876    207063.45    207063.45    120.89374    120.89374 
   11000   -74652.919   -74652.919   -74783.748   -74783.748    253.09609    253.09609    207058.08    207058.08    140.59475    140.59475 
Loop time of 58.1576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.486 ns/day, 16.155 hours/ns, 17.195 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.527     | 57.527     | 57.527     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23257    | 0.23257    | 0.23257    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33321    | 0.33321    | 0.33321    |   0.0 |  0.57
Other   |            | 0.06505    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72319e+06 ave 2.72319e+06 max 2.72319e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723188
Ave neighs/atom = 680.797
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 = 252.521271570127, Press = -0.0441546505223398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -74652.919   -74652.919   -74783.748   -74783.748    253.09609    253.09609    207058.08    207058.08    140.59475    140.59475 
   12000   -74648.349   -74648.349   -74781.162   -74781.162    256.93709    256.93709    207077.24    207077.24   -170.50636   -170.50636 
Loop time of 60.3694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.769 hours/ns, 16.565 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    | 59.557     | 59.557     | 59.557     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21394    | 0.21394    | 0.21394    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.5535     | 0.5535     | 0.5535     |   0.0 |  0.92
Other   |            | 0.04447    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72325e+06 ave 2.72325e+06 max 2.72325e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723252
Ave neighs/atom = 680.813
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 = 252.60805951954, Press = -0.100721638211013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -74648.349   -74648.349   -74781.162   -74781.162    256.93709    256.93709    207077.24    207077.24   -170.50636   -170.50636 
   13000   -74652.025   -74652.025   -74777.647   -74777.647    243.02487    243.02487    207095.43    207095.43    -485.0346    -485.0346 
Loop time of 56.1302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.539 ns/day, 15.592 hours/ns, 17.816 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.205     | 55.205     | 55.205     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26268    | 0.26268    | 0.26268    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55798    | 0.55798    | 0.55798    |   0.0 |  0.99
Other   |            | 0.1048     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72333e+06 ave 2.72333e+06 max 2.72333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723334
Ave neighs/atom = 680.833
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 = 252.621600364807, Press = -0.339117884729828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -74652.025   -74652.025   -74777.647   -74777.647    243.02487    243.02487    207095.43    207095.43    -485.0346    -485.0346 
   14000   -74649.919   -74649.919   -74784.864   -74784.864    261.06165    261.06165    207052.93    207052.93    241.04899    241.04899 
Loop time of 57.3143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.507 ns/day, 15.921 hours/ns, 17.448 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    | 56.548     | 56.548     | 56.548     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19914    | 0.19914    | 0.19914    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52381    | 0.52381    | 0.52381    |   0.0 |  0.91
Other   |            | 0.04321    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72269e+06 ave 2.72269e+06 max 2.72269e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722688
Ave neighs/atom = 680.672
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 = 252.675433133291, Press = -0.498968505213584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -74649.919   -74649.919   -74784.864   -74784.864    261.06165    261.06165    207052.93    207052.93    241.04899    241.04899 
   15000   -74650.688   -74650.688   -74788.348   -74788.348    266.31158    266.31158    207013.73    207013.73    1012.6037    1012.6037 
Loop time of 58.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.470 ns/day, 16.322 hours/ns, 17.018 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    | 58.211     | 58.211     | 58.211     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36149    | 0.36149    | 0.36149    |   0.0 |  0.62
Other   |            | 0.02428    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72351e+06 ave 2.72351e+06 max 2.72351e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723514
Ave neighs/atom = 680.879
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 = 252.681885168592, Press = -0.27726288721352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -74650.688   -74650.688   -74788.348   -74788.348    266.31158    266.31158    207013.73    207013.73    1012.6037    1012.6037 
   16000   -74651.381   -74651.381   -74777.754   -74777.754    244.47788    244.47788    207023.51    207023.51    1155.3275    1155.3275 
Loop time of 56.7279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.758 hours/ns, 17.628 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    | 56.015     | 56.015     | 56.015     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16433    | 0.16433    | 0.16433    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45393    | 0.45393    | 0.45393    |   0.0 |  0.80
Other   |            | 0.09467    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72361e+06 ave 2.72361e+06 max 2.72361e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723608
Ave neighs/atom = 680.902
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 = 252.766471605498, Press = -0.0279135566345872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -74651.381   -74651.381   -74777.754   -74777.754    244.47788    244.47788    207023.51    207023.51    1155.3275    1155.3275 
   17000   -74648.397   -74648.397   -74777.512   -74777.512    249.78307    249.78307    207007.31    207007.31    1548.9886    1548.9886 
Loop time of 55.8598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.547 ns/day, 15.517 hours/ns, 17.902 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    | 55.148     | 55.148     | 55.148     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24464    | 0.24464    | 0.24464    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40302    | 0.40302    | 0.40302    |   0.0 |  0.72
Other   |            | 0.06462    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72329e+06 ave 2.72329e+06 max 2.72329e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723288
Ave neighs/atom = 680.822
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 = 252.84117136789, Press = 0.456755633227047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -74648.397   -74648.397   -74777.512   -74777.512    249.78307    249.78307    207007.31    207007.31    1548.9886    1548.9886 
   18000   -74649.873   -74649.873   -74781.826   -74781.826    255.27263    255.27263    207046.18    207046.18    506.57619    506.57619 
Loop time of 57.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.496 ns/day, 16.042 hours/ns, 17.315 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    | 57.168     | 57.168     | 57.168     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18072    | 0.18072    | 0.18072    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32364    | 0.32364    | 0.32364    |   0.0 |  0.56
Other   |            | 0.08028    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72349e+06 ave 2.72349e+06 max 2.72349e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723490
Ave neighs/atom = 680.872
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 = 252.84975679915, Press = 0.392923482189093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -74649.873   -74649.873   -74781.826   -74781.826    255.27263    255.27263    207046.18    207046.18    506.57619    506.57619 
   19000    -74652.89    -74652.89   -74786.439   -74786.439    258.36038    258.36038    207050.44    207050.44    227.55854    227.55854 
Loop time of 55.9578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.544 ns/day, 15.544 hours/ns, 17.871 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    | 55.414     | 55.414     | 55.414     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.195      | 0.195      | 0.195      |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28375    | 0.28375    | 0.28375    |   0.0 |  0.51
Other   |            | 0.06474    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72344e+06 ave 2.72344e+06 max 2.72344e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723444
Ave neighs/atom = 680.861
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 = 252.865465403108, Press = 0.140076168168811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -74652.89    -74652.89   -74786.439   -74786.439    258.36038    258.36038    207050.44    207050.44    227.55854    227.55854 
   20000   -74647.568   -74647.568   -74778.069   -74778.069    252.46273    252.46273    207083.19    207083.19    -193.9736    -193.9736 
Loop time of 55.4829 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.557 ns/day, 15.412 hours/ns, 18.024 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.773     | 54.773     | 54.773     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25377    | 0.25377    | 0.25377    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35165    | 0.35165    | 0.35165    |   0.0 |  0.63
Other   |            | 0.1045     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72372e+06 ave 2.72372e+06 max 2.72372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723720
Ave neighs/atom = 680.93
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 = 252.780455607039, Press = -0.023302872833051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -74647.568   -74647.568   -74778.069   -74778.069    252.46273    252.46273    207083.19    207083.19    -193.9736    -193.9736 
   21000   -74649.124   -74649.124   -74777.552   -74777.552    248.45296    248.45296    207101.49    207101.49   -601.55683   -601.55683 
Loop time of 54.6411 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.178 hours/ns, 18.301 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.898     | 53.898     | 53.898     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28471    | 0.28471    | 0.28471    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39374    | 0.39374    | 0.39374    |   0.0 |  0.72
Other   |            | 0.06471    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72291e+06 ave 2.72291e+06 max 2.72291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722912
Ave neighs/atom = 680.728
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 = 252.841960701767, Press = -0.136951823350845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -74649.124   -74649.124   -74777.552   -74777.552    248.45296    248.45296    207101.49    207101.49   -601.55683   -601.55683 
   22000   -74645.535   -74645.535   -74776.502   -74776.502    253.36479    253.36479    207111.24    207111.24   -770.04477   -770.04477 
Loop time of 53.8603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.604 ns/day, 14.961 hours/ns, 18.567 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    | 53.084     | 53.084     | 53.084     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25429    | 0.25429    | 0.25429    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35729    | 0.35729    | 0.35729    |   0.0 |  0.66
Other   |            | 0.165      |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72289e+06 ave 2.72289e+06 max 2.72289e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722886
Ave neighs/atom = 680.721
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 = 252.876720399476, Press = -0.357697239596258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -74645.535   -74645.535   -74776.502   -74776.502    253.36479    253.36479    207111.24    207111.24   -770.04477   -770.04477 
   23000    -74651.45    -74651.45   -74782.932   -74782.932    254.35947    254.35947     207099.6     207099.6   -751.09069   -751.09069 
Loop time of 55.1981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.565 ns/day, 15.333 hours/ns, 18.117 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.527     | 54.527     | 54.527     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2241     | 0.2241     | 0.2241     |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40208    | 0.40208    | 0.40208    |   0.0 |  0.73
Other   |            | 0.04459    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.7227e+06 ave 2.7227e+06 max 2.7227e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722698
Ave neighs/atom = 680.674
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 = 252.956820108027, Press = -0.549253161212821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -74651.45    -74651.45   -74782.932   -74782.932    254.35947    254.35947     207099.6     207099.6   -751.09069   -751.09069 
   24000   -74649.895   -74649.895   -74778.682   -74778.682    249.14666    249.14666    207092.41    207092.41   -438.88257   -438.88257 
Loop time of 53.9127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.603 ns/day, 14.976 hours/ns, 18.549 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.24      | 53.24      | 53.24      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20904    | 0.20904    | 0.20904    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38048    | 0.38048    | 0.38048    |   0.0 |  0.71
Other   |            | 0.08342    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72298e+06 ave 2.72298e+06 max 2.72298e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722976
Ave neighs/atom = 680.744
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 = 252.990160616103, Press = -0.613373205565276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -74649.895   -74649.895   -74778.682   -74778.682    249.14666    249.14666    207092.41    207092.41   -438.88257   -438.88257 
   25000   -74646.112   -74646.112   -74779.641   -74779.641    258.31968    258.31968    207051.59    207051.59    483.12479    483.12479 
Loop time of 54.5525 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.584 ns/day, 15.153 hours/ns, 18.331 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.698     | 53.698     | 53.698     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16421    | 0.16421    | 0.16421    |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.64518    | 0.64518    | 0.64518    |   0.0 |  1.18
Other   |            | 0.04499    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72322e+06 ave 2.72322e+06 max 2.72322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723218
Ave neighs/atom = 680.804
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 = 253.012688524182, Press = -0.552135586393348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -74646.112   -74646.112   -74779.641   -74779.641    258.31968    258.31968    207051.59    207051.59    483.12479    483.12479 
   26000    -74651.33    -74651.33   -74780.746   -74780.746    250.36298    250.36298    207033.52    207033.52     830.1413     830.1413 
Loop time of 54.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.225     | 54.225     | 54.225     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27403    | 0.27403    | 0.27403    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41196    | 0.41196    | 0.41196    |   0.0 |  0.75
Other   |            | 0.04432    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72314e+06 ave 2.72314e+06 max 2.72314e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723142
Ave neighs/atom = 680.785
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 = 253.107420223136, Press = -0.223960083167685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -74651.33    -74651.33   -74780.746   -74780.746    250.36298    250.36298    207033.52    207033.52     830.1413     830.1413 
   27000   -74647.201   -74647.201   -74779.892   -74779.892    256.69974    256.69974     207053.7     207053.7    423.96331    423.96331 
Loop time of 54.8492 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.575 ns/day, 15.236 hours/ns, 18.232 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.073     | 54.073     | 54.073     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26504    | 0.26504    | 0.26504    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42618    | 0.42618    | 0.42618    |   0.0 |  0.78
Other   |            | 0.08518    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.72353e+06 ave 2.72353e+06 max 2.72353e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723528
Ave neighs/atom = 680.882
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
207069.034449046

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0