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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.520000994205475*${_u_distance}
variable latticeconst_converted equal 3.520000994205475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000099420547
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000467062 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2449558208    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2449558208*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2449558208 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17639.176   -17639.176   -17801.046   -17801.046       313.15       313.15    43614.245    43614.245    3964.1716    3964.1716 
    1000   -17461.625   -17461.625   -17626.096   -17626.096    318.17985    318.17985    44304.318    44304.318    843.47991    843.47991 
Loop time of 31.2112 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.768 ns/day, 8.670 hours/ns, 32.040 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.722     | 30.722     | 30.722     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16952    | 0.16952    | 0.16952    |   0.0 |  0.54
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29885    | 0.29885    | 0.29885    |   0.0 |  0.96
Other   |            | 0.0211     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17461.625   -17461.625   -17626.096   -17626.096    318.17985    318.17985    44304.318    44304.318    843.47991    843.47991 
    2000    -17476.24    -17476.24   -17639.001   -17639.001    314.87334    314.87334    44299.204    44299.204    -803.0952    -803.0952 
Loop time of 31.7334 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.723 ns/day, 8.815 hours/ns, 31.512 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.163     | 31.163     | 31.163     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091819   | 0.091819   | 0.091819   |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.41786    | 0.41786    | 0.41786    |   0.0 |  1.32
Other   |            | 0.06116    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680236 ave 680236 max 680236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680236
Ave neighs/atom = 170.059
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17476.24    -17476.24   -17639.001   -17639.001    314.87334    314.87334    44299.204    44299.204    -803.0952    -803.0952 
    3000   -17469.484   -17469.484   -17635.484   -17635.484    321.13799    321.13799    44306.166    44306.166   -491.25954   -491.25954 
Loop time of 32.2224 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.681 ns/day, 8.951 hours/ns, 31.034 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.541     | 31.541     | 31.541     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23212    | 0.23212    | 0.23212    |   0.0 |  0.72
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.36801    | 0.36801    | 0.36801    |   0.0 |  1.14
Other   |            | 0.08103    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682276 ave 682276 max 682276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682276
Ave neighs/atom = 170.569
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17469.484   -17469.484   -17635.484   -17635.484    321.13799    321.13799    44306.166    44306.166   -491.25954   -491.25954 
    4000   -17472.443   -17472.443   -17633.994   -17633.994       312.53       312.53     44271.43     44271.43    967.58983    967.58983 
Loop time of 32.5801 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.652 ns/day, 9.050 hours/ns, 30.694 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.999     | 31.999     | 31.999     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19222    | 0.19222    | 0.19222    |   0.0 |  0.59
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.32782    | 0.32782    | 0.32782    |   0.0 |  1.01
Other   |            | 0.06111    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681990 ave 681990 max 681990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681990
Ave neighs/atom = 170.498
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17472.443   -17472.443   -17633.994   -17633.994       312.53       312.53     44271.43     44271.43    967.58983    967.58983 
    5000   -17472.349   -17472.349   -17633.792   -17633.792    312.32328    312.32328    44303.243    44303.243   -278.97936   -278.97936 
Loop time of 33.1515 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.606 ns/day, 9.209 hours/ns, 30.165 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.439     | 32.439     | 32.439     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13265    | 0.13265    | 0.13265    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47893    | 0.47893    | 0.47893    |   0.0 |  1.44
Other   |            | 0.1013     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681952 ave 681952 max 681952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681952
Ave neighs/atom = 170.488
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 = 314.446414331448, Press = -402.411236180004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17472.349   -17472.349   -17633.792   -17633.792    312.32328    312.32328    44303.243    44303.243   -278.97936   -278.97936 
    6000   -17471.434   -17471.434   -17629.212   -17629.212    305.23095    305.23095     44318.59     44318.59   -320.17309   -320.17309 
Loop time of 32.2771 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.677 ns/day, 8.966 hours/ns, 30.982 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.732     | 31.732     | 31.732     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09161    | 0.09161    | 0.09161    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41217    | 0.41217    | 0.41217    |   0.0 |  1.28
Other   |            | 0.04119    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681346 ave 681346 max 681346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681346
Ave neighs/atom = 170.337
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 = 312.664398704407, Press = -26.7841134176443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17471.434   -17471.434   -17629.212   -17629.212    305.23095    305.23095     44318.59     44318.59   -320.17309   -320.17309 
    7000   -17474.232   -17474.232   -17632.545   -17632.545    306.26882    306.26882    44310.329    44310.329   -473.42269   -473.42269 
Loop time of 31.3221 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.758 ns/day, 8.701 hours/ns, 31.926 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.799     | 30.799     | 30.799     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13221    | 0.13221    | 0.13221    |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36945    | 0.36945    | 0.36945    |   0.0 |  1.18
Other   |            | 0.02119    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680700 ave 680700 max 680700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680700
Ave neighs/atom = 170.175
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 = 313.210655977397, Press = 0.940968410626283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17474.232   -17474.232   -17632.545   -17632.545    306.26882    306.26882    44310.329    44310.329   -473.42269   -473.42269 
    8000   -17470.332   -17470.332   -17631.965   -17631.965    312.68993    312.68993    44257.101    44257.101    1830.4415    1830.4415 
Loop time of 35.9217 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.405 ns/day, 9.978 hours/ns, 27.838 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    | 35.313     | 35.313     | 35.313     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13326    | 0.13326    | 0.13326    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4341     | 0.4341     | 0.4341     |   0.0 |  1.21
Other   |            | 0.04162    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680626 ave 680626 max 680626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680626
Ave neighs/atom = 170.156
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 = 312.993093707291, Press = 17.8426371055009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17470.332   -17470.332   -17631.965   -17631.965    312.68993    312.68993    44257.101    44257.101    1830.4415    1830.4415 
    9000   -17471.742   -17471.742   -17634.163   -17634.163    314.21314    314.21314    44224.215    44224.215    2876.9051    2876.9051 
Loop time of 38.6074 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.238 ns/day, 10.724 hours/ns, 25.902 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    | 37.868     | 37.868     | 37.868     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19302    | 0.19302    | 0.19302    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50508    | 0.50508    | 0.50508    |   0.0 |  1.31
Other   |            | 0.04122    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682252 ave 682252 max 682252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682252
Ave neighs/atom = 170.563
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 = 313.069670558496, Press = -10.2278940878991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17471.742   -17471.742   -17634.163   -17634.163    314.21314    314.21314    44224.215    44224.215    2876.9051    2876.9051 
   10000   -17471.771   -17471.771   -17635.099   -17635.099    315.97012    315.97012    44312.476    44312.476   -774.80337   -774.80337 
Loop time of 38.7608 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.229 ns/day, 10.767 hours/ns, 25.799 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.888     | 37.888     | 37.888     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18732    | 0.18732    | 0.18732    |   0.0 |  0.48
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.56428    | 0.56428    | 0.56428    |   0.0 |  1.46
Other   |            | 0.1214     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682984 ave 682984 max 682984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682984
Ave neighs/atom = 170.746
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 = 312.892929320483, Press = -7.55549275346207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17471.771   -17471.771   -17635.099   -17635.099    315.97012    315.97012    44312.476    44312.476   -774.80337   -774.80337 
   11000   -17472.071   -17472.071    -17633.46    -17633.46    312.21843    312.21843    44316.761    44316.761   -796.29955   -796.29955 
Loop time of 38.2825 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.257 ns/day, 10.634 hours/ns, 26.122 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    | 37.564     | 37.564     | 37.564     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17259    | 0.17259    | 0.17259    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46448    | 0.46448    | 0.46448    |   0.0 |  1.21
Other   |            | 0.08127    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681036 ave 681036 max 681036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681036
Ave neighs/atom = 170.259
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 = 313.02651272924, Press = -0.380709717119787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17472.071   -17472.071    -17633.46    -17633.46    312.21843    312.21843    44316.761    44316.761   -796.29955   -796.29955 
   12000   -17471.781   -17471.781   -17636.036   -17636.036    317.76157    317.76157    44280.616    44280.616    370.37398    370.37398 
Loop time of 37.7246 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 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    | 37.07      | 37.07      | 37.07      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072282   | 0.072282   | 0.072282   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52065    | 0.52065    | 0.52065    |   0.0 |  1.38
Other   |            | 0.06135    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680602 ave 680602 max 680602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680602
Ave neighs/atom = 170.15
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 = 313.047036451391, Press = 1.40155838190648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17471.781   -17471.781   -17636.036   -17636.036    317.76157    317.76157    44280.616    44280.616    370.37398    370.37398 
   13000   -17470.885   -17470.885   -17632.279   -17632.279    312.22713    312.22713    44245.208    44245.208    2285.7823    2285.7823 
Loop time of 38.8868 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.222 ns/day, 10.802 hours/ns, 25.716 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.269     | 38.269     | 38.269     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092648   | 0.092648   | 0.092648   |   0.0 |  0.24
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.40394    | 0.40394    | 0.40394    |   0.0 |  1.04
Other   |            | 0.1214     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681592 ave 681592 max 681592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681592
Ave neighs/atom = 170.398
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 = 313.04082269897, Press = -7.26085674851574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17470.885   -17470.885   -17632.279   -17632.279    312.22713    312.22713    44245.208    44245.208    2285.7823    2285.7823 
   14000   -17475.029   -17475.029   -17637.817   -17637.817    314.92419    314.92419    44313.984    44313.984   -1195.9003   -1195.9003 
Loop time of 38.9969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.216 ns/day, 10.832 hours/ns, 25.643 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.239     | 38.239     | 38.239     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15225    | 0.15225    | 0.15225    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56408    | 0.56408    | 0.56408    |   0.0 |  1.45
Other   |            | 0.04118    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  683104 ave 683104 max 683104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683104
Ave neighs/atom = 170.776
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 = 313.086259839606, Press = -10.2034568146001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17475.029   -17475.029   -17637.817   -17637.817    314.92419    314.92419    44313.984    44313.984   -1195.9003   -1195.9003 
   15000   -17476.059   -17476.059   -17633.424   -17633.424    304.43382    304.43382     44330.64     44330.64   -1413.5719   -1413.5719 
Loop time of 36.0904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.394 ns/day, 10.025 hours/ns, 27.708 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    | 35.503     | 35.503     | 35.503     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092024   | 0.092024   | 0.092024   |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47407    | 0.47407    | 0.47407    |   0.0 |  1.31
Other   |            | 0.02122    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681828 ave 681828 max 681828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681828
Ave neighs/atom = 170.457
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 = 313.068963375021, Press = -1.62821169758413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17476.059   -17476.059   -17633.424   -17633.424    304.43382    304.43382     44330.64     44330.64   -1413.5719   -1413.5719 
   16000   -17474.813   -17474.813   -17637.252   -17637.252    314.24948    314.24948    44296.735    44296.735   -467.11802   -467.11802 
Loop time of 34.9331 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.704 hours/ns, 28.626 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    | 34.328     | 34.328     | 34.328     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12217    | 0.12217    | 0.12217    |   0.0 |  0.35
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.442      | 0.442      | 0.442      |   0.0 |  1.27
Other   |            | 0.04103    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680912 ave 680912 max 680912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680912
Ave neighs/atom = 170.228
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 = 313.043356967059, Press = 1.81857958403835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17474.813   -17474.813   -17637.252   -17637.252    314.24948    314.24948    44296.735    44296.735   -467.11802   -467.11802 
   17000   -17467.304   -17467.304   -17630.938   -17630.938    316.56114    316.56114    44294.108    44294.108    605.13031    605.13031 
Loop time of 35.1042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.751 hours/ns, 28.487 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    | 34.326     | 34.326     | 34.326     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15294    | 0.15294    | 0.15294    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5638     | 0.5638     | 0.5638     |   0.0 |  1.61
Other   |            | 0.06129    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681656 ave 681656 max 681656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681656
Ave neighs/atom = 170.414
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 = 313.19471252948, Press = -1.42168117982297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17467.304   -17467.304   -17630.938   -17630.938    316.56114    316.56114    44294.108    44294.108    605.13031    605.13031 
   18000   -17472.135   -17472.135   -17632.829   -17632.829    310.87455    310.87455    44294.757    44294.757    205.02252    205.02252 
Loop time of 35.0831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.463 ns/day, 9.745 hours/ns, 28.504 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.391     | 34.391     | 34.391     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14602    | 0.14602    | 0.14602    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50463    | 0.50463    | 0.50463    |   0.0 |  1.44
Other   |            | 0.04138    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681106 ave 681106 max 681106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681106
Ave neighs/atom = 170.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16543014321, Press = -0.403161522149334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17472.135   -17472.135   -17632.829   -17632.829    310.87455    310.87455    44294.757    44294.757    205.02252    205.02252 
   19000    -17470.63    -17470.63    -17632.86    -17632.86    313.84564    313.84564    44318.441    44318.441   -723.42752   -723.42752 
Loop time of 33.8594 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.552 ns/day, 9.405 hours/ns, 29.534 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    | 33.322     | 33.322     | 33.322     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11246    | 0.11246    | 0.11246    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36319    | 0.36319    | 0.36319    |   0.0 |  1.07
Other   |            | 0.06133    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681342 ave 681342 max 681342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681342
Ave neighs/atom = 170.335
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 = 313.103994813963, Press = -2.54055662577704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17470.63    -17470.63    -17632.86    -17632.86    313.84564    313.84564    44318.441    44318.441   -723.42752   -723.42752 
   20000   -17476.924   -17476.924   -17636.057   -17636.057    307.85217    307.85217    44330.647    44330.647    -1730.037    -1730.037 
Loop time of 33.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.311 hours/ns, 29.835 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    | 32.982     | 32.982     | 32.982     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11206    | 0.11206    | 0.11206    |   0.0 |  0.33
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38315    | 0.38315    | 0.38315    |   0.0 |  1.14
Other   |            | 0.04097    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680924 ave 680924 max 680924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680924
Ave neighs/atom = 170.231
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.99980934334, Press = -0.317185014493361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17476.924   -17476.924   -17636.057   -17636.057    307.85217    307.85217    44330.647    44330.647    -1730.037    -1730.037 
   21000    -17474.44    -17474.44   -17635.787   -17635.787    312.13539    312.13539    44271.208    44271.208    722.02708    722.02708 
Loop time of 33.8025 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.390 hours/ns, 29.584 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    | 33.345     | 33.345     | 33.345     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15412    | 0.15412    | 0.15412    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28237    | 0.28237    | 0.28237    |   0.0 |  0.84
Other   |            | 0.02105    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681098 ave 681098 max 681098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681098
Ave neighs/atom = 170.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.992464065398, Press = 1.56802590800265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17474.44    -17474.44   -17635.787   -17635.787    312.13539    312.13539    44271.208    44271.208    722.02708    722.02708 
   22000   -17464.001   -17464.001   -17630.681   -17630.681    322.45525    322.45525    44258.832    44258.832    2102.7816    2102.7816 
Loop time of 34.6287 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.921     | 33.921     | 33.921     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10128    | 0.10128    | 0.10128    |   0.0 |  0.29
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.52496    | 0.52496    | 0.52496    |   0.0 |  1.52
Other   |            | 0.0814     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682830 ave 682830 max 682830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682830
Ave neighs/atom = 170.708
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 = 313.065405970412, Press = -1.60369350409002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17464.001   -17464.001   -17630.681   -17630.681    322.45525    322.45525    44258.832    44258.832    2102.7816    2102.7816 
   23000   -17474.336   -17474.336   -17634.409   -17634.409    309.67307    309.67307    44281.117    44281.117    499.15449    499.15449 
Loop time of 34.2525 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.522 ns/day, 9.515 hours/ns, 29.195 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.628     | 33.628     | 33.628     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11049    | 0.11049    | 0.11049    |   0.0 |  0.32
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.47345    | 0.47345    | 0.47345    |   0.0 |  1.38
Other   |            | 0.0408     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681832 ave 681832 max 681832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681832
Ave neighs/atom = 170.458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.131329940014, Press = -6.21583390947982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17474.336   -17474.336   -17634.409   -17634.409    309.67307    309.67307    44281.117    44281.117    499.15449    499.15449 
   24000   -17472.821   -17472.821   -17633.457   -17633.457    310.76095    310.76095    44316.193    44316.193   -773.67286   -773.67286 
Loop time of 34.3836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.551 hours/ns, 29.084 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.76      | 33.76      | 33.76      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09215    | 0.09215    | 0.09215    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47032    | 0.47032    | 0.47032    |   0.0 |  1.37
Other   |            | 0.06123    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682278 ave 682278 max 682278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682278
Ave neighs/atom = 170.57
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 = 313.11341013823, Press = -1.10443369260916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17472.821   -17472.821   -17633.457   -17633.457    310.76095    310.76095    44316.193    44316.193   -773.67286   -773.67286 
   25000    -17472.81    -17472.81   -17637.935   -17637.935    319.44394    319.44394    44295.331    44295.331   -461.21217   -461.21217 
Loop time of 34.8106 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.482 ns/day, 9.670 hours/ns, 28.727 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    | 34.203     | 34.203     | 34.203     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092185   | 0.092185   | 0.092185   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47415    | 0.47415    | 0.47415    |   0.0 |  1.36
Other   |            | 0.04139    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681392 ave 681392 max 681392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681392
Ave neighs/atom = 170.348
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 = 313.000282337687, Press = -0.69757215149946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -17472.81    -17472.81   -17637.935   -17637.935    319.44394    319.44394    44295.331    44295.331   -461.21217   -461.21217 
   26000   -17472.905   -17472.905   -17634.475   -17634.475    312.56706    312.56706    44272.094    44272.094    896.94913    896.94913 
Loop time of 38.6643 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.740 hours/ns, 25.864 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.966     | 37.966     | 37.966     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1133     | 0.1133     | 0.1133     |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52369    | 0.52369    | 0.52369    |   0.0 |  1.35
Other   |            | 0.0612     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682254 ave 682254 max 682254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682254
Ave neighs/atom = 170.564
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 = 313.003826405446, Press = -1.21998041777323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17472.905   -17472.905   -17634.475   -17634.475    312.56706    312.56706    44272.094    44272.094    896.94913    896.94913 
   27000   -17475.182   -17475.182   -17637.055   -17637.055    313.15603    313.15603    44295.982    44295.982   -465.98015   -465.98015 
Loop time of 38.4991 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.244 ns/day, 10.694 hours/ns, 25.975 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.635     | 37.635     | 37.635     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17295    | 0.17295    | 0.17295    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56475    | 0.56475    | 0.56475    |   0.0 |  1.47
Other   |            | 0.1259     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682768 ave 682768 max 682768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682768
Ave neighs/atom = 170.692
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 = 312.902995272581, Press = -3.86126462055616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17475.182   -17475.182   -17637.055   -17637.055    313.15603    313.15603    44295.982    44295.982   -465.98015   -465.98015 
   28000   -17469.378   -17469.378   -17631.978   -17631.978    314.56095    314.56095    44382.205    44382.205   -3169.9546   -3169.9546 
Loop time of 38.1916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.262 ns/day, 10.609 hours/ns, 26.184 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    | 37.533     | 37.533     | 37.533     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15295    | 0.15295    | 0.15295    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4845     | 0.4845     | 0.4845     |   0.0 |  1.27
Other   |            | 0.02113    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682448 ave 682448 max 682448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682448
Ave neighs/atom = 170.612
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 = 312.895980112857, Press = -0.720284148445261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17469.378   -17469.378   -17631.978   -17631.978    314.56095    314.56095    44382.205    44382.205   -3169.9546   -3169.9546 
   29000       -17476       -17476   -17637.792   -17637.792    312.99792    312.99792     44295.41     44295.41   -512.23685   -512.23685 
Loop time of 36.0385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.011 hours/ns, 27.748 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    | 35.462     | 35.462     | 35.462     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11208    | 0.11208    | 0.11208    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42306    | 0.42306    | 0.42306    |   0.0 |  1.17
Other   |            | 0.04107    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  679638 ave 679638 max 679638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679638
Ave neighs/atom = 169.91
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 = 312.917304214445, Press = -0.135791723473629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000       -17476       -17476   -17637.792   -17637.792    312.99792    312.99792     44295.41     44295.41   -512.23685   -512.23685 
   30000   -17470.686   -17470.686   -17632.605   -17632.605    313.24401    313.24401    44286.402    44286.402    601.98774    601.98774 
Loop time of 34.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.490 ns/day, 9.640 hours/ns, 28.815 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.133     | 34.133     | 34.133     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15933    | 0.15933    | 0.15933    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3501     | 0.3501     | 0.3501     |   0.0 |  1.01
Other   |            | 0.06122    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682664 ave 682664 max 682664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682664
Ave neighs/atom = 170.666
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 = 312.879400484059, Press = -0.287419093599944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17470.686   -17470.686   -17632.605   -17632.605    313.24401    313.24401    44286.402    44286.402    601.98774    601.98774 
   31000   -17473.525   -17473.525   -17634.869   -17634.869    312.13003    312.13003    44287.907    44287.907    171.40841    171.40841 
Loop time of 33.8072 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.391 hours/ns, 29.579 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    | 33.162     | 33.162     | 33.162     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092505   | 0.092505   | 0.092505   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51099    | 0.51099    | 0.51099    |   0.0 |  1.51
Other   |            | 0.04178    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682164 ave 682164 max 682164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682164
Ave neighs/atom = 170.541
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.857306968186, Press = -1.07332339284795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17473.525   -17473.525   -17634.869   -17634.869    312.13003    312.13003    44287.907    44287.907    171.40841    171.40841 
   32000   -17469.875   -17469.875   -17632.276   -17632.276    314.17553    314.17553    44279.876    44279.876    915.26971    915.26971 
Loop time of 36.4494 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.370 ns/day, 10.125 hours/ns, 27.435 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.926     | 35.926     | 35.926     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05378    | 0.05378    | 0.05378    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42727    | 0.42727    | 0.42727    |   0.0 |  1.17
Other   |            | 0.04204    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681980 ave 681980 max 681980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681980
Ave neighs/atom = 170.495
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 = 312.831556409561, Press = -1.23263822871141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17469.875   -17469.875   -17632.276   -17632.276    314.17553    314.17553    44279.876    44279.876    915.26971    915.26971 
   33000   -17473.574   -17473.574   -17633.842   -17633.842    310.04994    310.04994    44283.649    44283.649    517.03634    517.03634 
Loop time of 34.555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.599 hours/ns, 28.939 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.057     | 34.057     | 34.057     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092055   | 0.092055   | 0.092055   |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32484    | 0.32484    | 0.32484    |   0.0 |  0.94
Other   |            | 0.08138    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  681754 ave 681754 max 681754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681754
Ave neighs/atom = 170.439
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 = 312.84437362796, Press = -1.66562512011014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17473.574   -17473.574   -17633.842   -17633.842    310.04994    310.04994    44283.649    44283.649    517.03634    517.03634 
   34000   -17471.045   -17471.045   -17634.745   -17634.745    316.68857    316.68857    44331.344    44331.344   -1494.8631   -1494.8631 
Loop time of 33.8434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.553 ns/day, 9.401 hours/ns, 29.548 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.326     | 33.326     | 33.326     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17257    | 0.17257    | 0.17257    |   0.0 |  0.51
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28335    | 0.28335    | 0.28335    |   0.0 |  0.84
Other   |            | 0.06109    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682498 ave 682498 max 682498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682498
Ave neighs/atom = 170.625
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 = 312.895902029656, Press = -1.97806875319348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17471.045   -17471.045   -17634.745   -17634.745    316.68857    316.68857    44331.344    44331.344   -1494.8631   -1494.8631 
   35000    -17467.67    -17467.67   -17632.577   -17632.577    319.02409    319.02409    44350.992    44350.992   -1907.9149   -1907.9149 
Loop time of 34.8232 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.673 hours/ns, 28.717 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.125     | 34.125     | 34.125     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17271    | 0.17271    | 0.17271    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43383    | 0.43383    | 0.43383    |   0.0 |  1.25
Other   |            | 0.09138    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680670 ave 680670 max 680670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680670
Ave neighs/atom = 170.167
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 = 312.93176669067, Press = -0.452935458311193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -17467.67    -17467.67   -17632.577   -17632.577    319.02409    319.02409    44350.992    44350.992   -1907.9149   -1907.9149 
   36000   -17474.007   -17474.007   -17634.215   -17634.215    309.93464    309.93464    44290.426    44290.426    156.26375    156.26375 
Loop time of 33.9118 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.420 hours/ns, 29.488 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.342     | 33.342     | 33.342     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092595   | 0.092595   | 0.092595   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3854     | 0.3854     | 0.3854     |   0.0 |  1.14
Other   |            | 0.09127    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  680624 ave 680624 max 680624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680624
Ave neighs/atom = 170.156
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 = 312.999794638453, Press = 1.30163147152224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17474.007   -17474.007   -17634.215   -17634.215    309.93464    309.93464    44290.426    44290.426    156.26375    156.26375 
   37000   -17467.815   -17467.815   -17634.489   -17634.489    322.44292    322.44292    44228.252    44228.252    2756.8215    2756.8215 
Loop time of 32.7613 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.637 ns/day, 9.100 hours/ns, 30.524 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.188     | 32.188     | 32.188     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10814    | 0.10814    | 0.10814    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36447    | 0.36447    | 0.36447    |   0.0 |  1.11
Other   |            | 0.101      |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  682026 ave 682026 max 682026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682026
Ave neighs/atom = 170.506
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44296.0181762086

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0