# 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 3.5162327885627747*${_u_distance}
variable latticeconst_converted equal 3.5162327885627747*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51623278856277
Lattice spacing in x,y,z = 3.51623 3.51623 3.51623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1623 35.1623 35.1623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000462055 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_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000
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 43474.3260430347    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43474.3260430347*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43474.3260430347 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.9
  ghost atom cutoff = 8.9
  binsize = 4.45, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.527 | 7.527 | 7.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -19364.054   -19364.054   -19505.248   -19505.248       273.15       273.15    43474.326    43474.326    3468.9569    3468.9569 
    1000   -19215.012   -19215.012   -19355.855   -19355.855    272.46952    272.46952    43825.099    43825.099    -33.58298    -33.58298 
Loop time of 60.7063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.863 hours/ns, 16.473 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    | 60.078     | 60.078     | 60.078     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17807    | 0.17807    | 0.17807    |   0.0 |  0.29
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.37756    | 0.37756    | 0.37756    |   0.0 |  0.62
Other   |            | 0.07308    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -19215.012   -19215.012   -19355.855   -19355.855    272.46952    272.46952    43825.099    43825.099    -33.58298    -33.58298 
    2000   -19223.293   -19223.293   -19368.285   -19368.285    280.49774    280.49774    43843.978    43843.978   -1609.3571   -1609.3571 
Loop time of 64.0718 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.798 hours/ns, 15.607 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    | 63.333     | 63.333     | 63.333     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17651    | 0.17651    | 0.17651    |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.51951    | 0.51951    | 0.51951    |   0.0 |  0.81
Other   |            | 0.04293    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10658 ave 10658 max 10658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03665e+06 ave 1.03665e+06 max 1.03665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036648
Ave neighs/atom = 259.162
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -19223.293   -19223.293   -19368.285   -19368.285    280.49774    280.49774    43843.978    43843.978   -1609.3571   -1609.3571 
    3000   -19221.464   -19221.464   -19364.012   -19364.012    275.76857    275.76857    43807.674    43807.674     86.04456     86.04456 
Loop time of 62.7842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.440 hours/ns, 15.928 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.224     | 62.224     | 62.224     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20669    | 0.20669    | 0.20669    |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33083    | 0.33083    | 0.33083    |   0.0 |  0.53
Other   |            | 0.02296    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10630 ave 10630 max 10630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03312e+06 ave 1.03312e+06 max 1.03312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033124
Ave neighs/atom = 258.281
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -19221.464   -19221.464   -19364.012   -19364.012    275.76857    275.76857    43807.674    43807.674     86.04456     86.04456 
    4000   -19220.227   -19220.227   -19357.108   -19357.108    264.80548    264.80548    43789.588    43789.588    1175.2717    1175.2717 
Loop time of 60.5562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.427 ns/day, 16.821 hours/ns, 16.514 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.015     | 60.015     | 60.015     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14703    | 0.14703    | 0.14703    |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34066    | 0.34066    | 0.34066    |   0.0 |  0.56
Other   |            | 0.05312    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10735 ave 10735 max 10735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03501e+06 ave 1.03501e+06 max 1.03501e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035006
Ave neighs/atom = 258.752
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -19220.227   -19220.227   -19357.108   -19357.108    264.80548    264.80548    43789.588    43789.588    1175.2717    1175.2717 
    5000   -19224.702   -19224.702   -19362.348   -19362.348    266.28547    266.28547    43795.369    43795.369     629.6949     629.6949 
Loop time of 62.6208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.380 ns/day, 17.395 hours/ns, 15.969 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.99      | 61.99      | 61.99      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096645   | 0.096645   | 0.096645   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47128    | 0.47128    | 0.47128    |   0.0 |  0.75
Other   |            | 0.06293    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10638 ave 10638 max 10638 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03964e+06 ave 1.03964e+06 max 1.03964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039640
Ave neighs/atom = 259.91
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 = 271.371773036635, Press = 381.273097040662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -19224.702   -19224.702   -19362.348   -19362.348    266.28547    266.28547    43795.369    43795.369     629.6949     629.6949 
    6000   -19219.525   -19219.525   -19360.587   -19360.587    272.89352    272.89352    43855.609    43855.609   -1675.5403   -1675.5403 
Loop time of 61.9494 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.395 ns/day, 17.208 hours/ns, 16.142 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.344     | 61.344     | 61.344     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14665    | 0.14665    | 0.14665    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39587    | 0.39587    | 0.39587    |   0.0 |  0.64
Other   |            | 0.06304    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10703 ave 10703 max 10703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03665e+06 ave 1.03665e+06 max 1.03665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036646
Ave neighs/atom = 259.161
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 = 272.701785579229, Press = 19.8262351957761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -19219.525   -19219.525   -19360.587   -19360.587    272.89352    272.89352    43855.609    43855.609   -1675.5403   -1675.5403 
    7000   -19224.918   -19224.918    -19364.38    -19364.38    269.79883    269.79883    43837.149    43837.149   -1198.7007   -1198.7007 
Loop time of 62.2812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.387 ns/day, 17.300 hours/ns, 16.056 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.331     | 61.331     | 61.331     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28678    | 0.28678    | 0.28678    |   0.0 |  0.46
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.53996    | 0.53996    | 0.53996    |   0.0 |  0.87
Other   |            | 0.1233     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10641 ave 10641 max 10641 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03397e+06 ave 1.03397e+06 max 1.03397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033968
Ave neighs/atom = 258.492
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 = 272.998285101001, Press = -27.9518313970256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -19224.918   -19224.918    -19364.38    -19364.38    269.79883    269.79883    43837.149    43837.149   -1198.7007   -1198.7007 
    8000   -19221.156   -19221.156   -19359.776   -19359.776    268.16896    268.16896    43768.668    43768.668    1881.8806    1881.8806 
Loop time of 64.9221 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.331 ns/day, 18.034 hours/ns, 15.403 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    | 64.36      | 64.36      | 64.36      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18666    | 0.18666    | 0.18666    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33284    | 0.33284    | 0.33284    |   0.0 |  0.51
Other   |            | 0.04289    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10647 ave 10647 max 10647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03436e+06 ave 1.03436e+06 max 1.03436e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034358
Ave neighs/atom = 258.589
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 = 272.85122399443, Press = -3.85452122516764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -19221.156   -19221.156   -19359.776   -19359.776    268.16896    268.16896    43768.668    43768.668    1881.8806    1881.8806 
    9000   -19223.343   -19223.343   -19363.129   -19363.129    270.42426    270.42426    43791.299    43791.299    805.15486    805.15486 
Loop time of 70.1516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.487 hours/ns, 14.255 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.427     | 69.427     | 69.427     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17708    | 0.17708    | 0.17708    |   0.0 |  0.25
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.46484    | 0.46484    | 0.46484    |   0.0 |  0.66
Other   |            | 0.08309    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10663 ave 10663 max 10663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03897e+06 ave 1.03897e+06 max 1.03897e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038966
Ave neighs/atom = 259.741
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 = 272.528960093152, Press = 8.61329351789125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -19223.343   -19223.343   -19363.129   -19363.129    270.42426    270.42426    43791.299    43791.299    805.15486    805.15486 
   10000   -19221.133   -19221.133   -19363.363   -19363.363     275.1535     275.1535    43824.366    43824.366   -464.67312   -464.67312 
Loop time of 70.1771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.231 ns/day, 19.494 hours/ns, 14.250 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    | 69.463     | 69.463     | 69.463     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22806    | 0.22806    | 0.22806    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38556    | 0.38556    | 0.38556    |   0.0 |  0.55
Other   |            | 0.1006     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10583 ave 10583 max 10583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03751e+06 ave 1.03751e+06 max 1.03751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037514
Ave neighs/atom = 259.378
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 = 272.473108999212, Press = 5.79242987725551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -19221.133   -19221.133   -19363.363   -19363.363     275.1535     275.1535    43824.366    43824.366   -464.67312   -464.67312 
   11000   -19221.258   -19221.258   -19362.506   -19362.506    273.25265    273.25265    43847.001    43847.001   -1404.6297   -1404.6297 
Loop time of 69.1421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 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    | 68.325     | 68.325     | 68.325     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22643    | 0.22643    | 0.22643    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52734    | 0.52734    | 0.52734    |   0.0 |  0.76
Other   |            | 0.06286    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10671 ave 10671 max 10671 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03444e+06 ave 1.03444e+06 max 1.03444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034438
Ave neighs/atom = 258.61
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 = 272.464844602604, Press = 1.6782633914778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -19221.258   -19221.258   -19362.506   -19362.506    273.25265    273.25265    43847.001    43847.001   -1404.6297   -1404.6297 
   12000   -19226.097   -19226.097   -19364.512   -19364.512    267.77202    267.77202    43829.543    43829.543   -999.97709   -999.97709 
Loop time of 70.0417 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.456 hours/ns, 14.277 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    | 69.24      | 69.24      | 69.24      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22599    | 0.22599    | 0.22599    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47306    | 0.47306    | 0.47306    |   0.0 |  0.68
Other   |            | 0.1028     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10511 ave 10511 max 10511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03411e+06 ave 1.03411e+06 max 1.03411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034108
Ave neighs/atom = 258.527
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 = 272.430613916655, Press = -5.15657601317355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -19226.097   -19226.097   -19364.512   -19364.512    267.77202    267.77202    43829.543    43829.543   -999.97709   -999.97709 
   13000   -19221.209   -19221.209   -19362.486   -19362.486    273.31003    273.31003    43759.585    43759.585      2178.73      2178.73 
Loop time of 71.5326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.870 hours/ns, 13.980 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    | 70.7       | 70.7       | 70.7       |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22673    | 0.22673    | 0.22673    |   0.0 |  0.32
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.54185    | 0.54185    | 0.54185    |   0.0 |  0.76
Other   |            | 0.06423    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10634 ave 10634 max 10634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03432e+06 ave 1.03432e+06 max 1.03432e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034318
Ave neighs/atom = 258.579
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 = 272.387403715059, Press = -2.76661403136386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -19221.209   -19221.209   -19362.486   -19362.486    273.31003    273.31003    43759.585    43759.585      2178.73      2178.73 
   14000   -19220.491   -19220.491   -19364.432   -19364.432    278.46362    278.46362    43779.124    43779.124    1278.7558    1278.7558 
Loop time of 70.0342 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.454 hours/ns, 14.279 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.27      | 69.27      | 69.27      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28674    | 0.28674    | 0.28674    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45435    | 0.45435    | 0.45435    |   0.0 |  0.65
Other   |            | 0.02285    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10680 ave 10680 max 10680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03765e+06 ave 1.03765e+06 max 1.03765e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037646
Ave neighs/atom = 259.411
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 = 272.293274803864, Press = 6.03336354368528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -19220.491   -19220.491   -19364.432   -19364.432    278.46362    278.46362    43779.124    43779.124    1278.7558    1278.7558 
   15000   -19222.602   -19222.602    -19361.81    -19361.81    269.30736    269.30736    43818.927    43818.927   -176.62094   -176.62094 
Loop time of 71.7774 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.938 hours/ns, 13.932 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    | 70.924     | 70.924     | 70.924     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14626    | 0.14626    | 0.14626    |   0.0 |  0.20
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.62432    | 0.62432    | 0.62432    |   0.0 |  0.87
Other   |            | 0.08294    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10677 ave 10677 max 10677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.0364e+06 ave 1.0364e+06 max 1.0364e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036404
Ave neighs/atom = 259.101
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 = 272.500552044774, Press = 3.8114168369788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -19222.602   -19222.602    -19361.81    -19361.81    269.30736    269.30736    43818.927    43818.927   -176.62094   -176.62094 
   16000   -19218.705   -19218.705   -19362.939   -19362.939    279.03021    279.03021    43833.568    43833.568   -668.53642   -668.53642 
Loop time of 79.1189 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.092 ns/day, 21.977 hours/ns, 12.639 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.224     | 78.224     | 78.224     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17673    | 0.17673    | 0.17673    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.61514    | 0.61514    | 0.61514    |   0.0 |  0.78
Other   |            | 0.103      |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10680 ave 10680 max 10680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03542e+06 ave 1.03542e+06 max 1.03542e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035416
Ave neighs/atom = 258.854
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 = 272.688429636635, Press = 1.27064159350992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -19218.705   -19218.705   -19362.939   -19362.939    279.03021    279.03021    43833.568    43833.568   -668.53642   -668.53642 
   17000   -19223.343   -19223.343   -19365.092   -19365.092    274.22158    274.22158    43799.642    43799.642    359.77648    359.77648 
Loop time of 78.7019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.862 hours/ns, 12.706 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.897     | 77.897     | 77.897     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14583    | 0.14583    | 0.14583    |   0.0 |  0.19
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.61589    | 0.61589    | 0.61589    |   0.0 |  0.78
Other   |            | 0.0431     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10579 ave 10579 max 10579 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03427e+06 ave 1.03427e+06 max 1.03427e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034270
Ave neighs/atom = 258.567
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 = 272.719349996075, Press = -0.262778619173337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -19223.343   -19223.343   -19365.092   -19365.092    274.22158    274.22158    43799.642    43799.642    359.77648    359.77648 
   18000   -19221.485   -19221.485   -19364.892   -19364.892    277.43065    277.43065    43759.992    43759.992    1940.4962    1940.4962 
Loop time of 78.0419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.678 hours/ns, 12.814 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.324     | 77.324     | 77.324     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30694    | 0.30694    | 0.30694    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31046    | 0.31046    | 0.31046    |   0.0 |  0.40
Other   |            | 0.1009     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10714 ave 10714 max 10714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03587e+06 ave 1.03587e+06 max 1.03587e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035870
Ave neighs/atom = 258.967
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 = 272.782286373513, Press = 2.52149423550062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -19221.485   -19221.485   -19364.892   -19364.892    277.43065    277.43065    43759.992    43759.992    1940.4962    1940.4962 
   19000   -19218.551   -19218.551   -19360.395   -19360.395    274.40674    274.40674    43815.445    43815.445   -20.477928   -20.477928 
Loop time of 76.3857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.218 hours/ns, 13.091 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.645     | 75.645     | 75.645     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16603    | 0.16603    | 0.16603    |   0.0 |  0.22
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.51166    | 0.51166    | 0.51166    |   0.0 |  0.67
Other   |            | 0.06295    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10633 ave 10633 max 10633 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03908e+06 ave 1.03908e+06 max 1.03908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039080
Ave neighs/atom = 259.77
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 = 272.78068803801, Press = 5.06200717917462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -19218.551   -19218.551   -19360.395   -19360.395    274.40674    274.40674    43815.445    43815.445   -20.477928   -20.477928 
   20000   -19223.313   -19223.313    -19364.59    -19364.59    273.31131    273.31131    43857.939    43857.939   -2015.0865   -2015.0865 
Loop time of 75.8085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.058 hours/ns, 13.191 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.85      | 74.85      | 74.85      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30694    | 0.30694    | 0.30694    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58793    | 0.58793    | 0.58793    |   0.0 |  0.78
Other   |            | 0.06311    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10675 ave 10675 max 10675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03706e+06 ave 1.03706e+06 max 1.03706e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037062
Ave neighs/atom = 259.265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.860747215014, Press = 1.06500639712029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -19223.313   -19223.313    -19364.59    -19364.59    273.31131    273.31131    43857.939    43857.939   -2015.0865   -2015.0865 
   21000   -19217.648   -19217.648   -19362.371   -19362.371    279.97542    279.97542    43828.483    43828.483   -536.18448   -536.18448 
Loop time of 75.0689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.852 hours/ns, 13.321 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.412     | 74.412     | 74.412     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16682    | 0.16682    | 0.16682    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40665    | 0.40665    | 0.40665    |   0.0 |  0.54
Other   |            | 0.08322    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10647 ave 10647 max 10647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03291e+06 ave 1.03291e+06 max 1.03291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1032912
Ave neighs/atom = 258.228
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 = 272.974222228988, Press = -0.992145420244445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -19217.648   -19217.648   -19362.371   -19362.371    279.97542    279.97542    43828.483    43828.483   -536.18448   -536.18448 
   22000   -19222.509   -19222.509   -19364.089   -19364.089    273.89665    273.89665    43799.847    43799.847    451.33803    451.33803 
Loop time of 75.8452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.068 hours/ns, 13.185 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.011     | 75.011     | 75.011     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20597    | 0.20597    | 0.20597    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.58532    | 0.58532    | 0.58532    |   0.0 |  0.77
Other   |            | 0.04286    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10605 ave 10605 max 10605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.03563e+06 ave 1.03563e+06 max 1.03563e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035628
Ave neighs/atom = 258.907
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43812.2650266889

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0