# 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 3.521391734480858*${_u_distance}
variable latticeconst_converted equal 3.521391734480858*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139173448086
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000513077 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' 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 43665.9608973572    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9608973572*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9608973572 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.961    43665.961     3959.549     3959.549 
    1000   -17465.592   -17465.592   -17628.565   -17628.565    315.28243    315.28243    44133.456    44133.456    1572.9194    1572.9194 
Loop time of 106.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.597 hours/ns, 9.385 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.27     | 106.27     | 106.27     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060488   | 0.060488   | 0.060488   |   0.0 |  0.06
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.19734    | 0.19734    | 0.19734    |   0.0 |  0.19
Other   |            | 0.02004    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17465.592   -17465.592   -17628.565   -17628.565    315.28243    315.28243    44133.456    44133.456    1572.9194    1572.9194 
    2000   -17475.366   -17475.366   -17638.313   -17638.313    315.23109    315.23109    44150.895    44150.895   -32.653533   -32.653533 
Loop time of 112.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.137 hours/ns, 8.921 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.71     | 111.71     | 111.71     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062408   | 0.062408   | 0.062408   |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27803    | 0.27803    | 0.27803    |   0.0 |  0.25
Other   |            | 0.04055    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6167 ave 6167 max 6167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270649 ave 270649 max 270649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541298 ave 541298 max 541298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541298
Ave neighs/atom = 135.325
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.366   -17475.366   -17638.313   -17638.313    315.23109    315.23109    44150.895    44150.895   -32.653533   -32.653533 
    3000   -17474.453   -17474.453   -17634.796   -17634.796    310.19533    310.19533      44159.5      44159.5    -131.9213    -131.9213 
Loop time of 110.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.710 hours/ns, 9.045 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.25     | 110.25     | 110.25     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042506   | 0.042506   | 0.042506   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2189     | 0.2189     | 0.2189     |   0.0 |  0.20
Other   |            | 0.04085    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6160 ave 6160 max 6160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270489 ave 270489 max 270489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540978 ave 540978 max 540978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540978
Ave neighs/atom = 135.244
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17474.453   -17474.453   -17634.796   -17634.796    310.19533    310.19533      44159.5      44159.5    -131.9213    -131.9213 
    4000   -17472.221   -17472.221   -17635.501   -17635.501    315.87599    315.87599    44177.662    44177.662   -833.58276   -833.58276 
Loop time of 112.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.306 hours/ns, 8.873 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.41     | 112.41     | 112.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042502   | 0.042502   | 0.042502   |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.22785    | 0.22785    | 0.22785    |   0.0 |  0.20
Other   |            | 0.02021    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6121 ave 6121 max 6121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270564 ave 270564 max 270564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541128 ave 541128 max 541128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541128
Ave neighs/atom = 135.282
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17472.221   -17472.221   -17635.501   -17635.501    315.87599    315.87599    44177.662    44177.662   -833.58276   -833.58276 
    5000   -17477.135   -17477.135   -17639.431   -17639.431    313.97158    313.97158    44163.965    44163.965   -731.97247   -731.97247 
Loop time of 113.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.620 hours/ns, 8.785 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.47     | 113.47     | 113.47     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063175   | 0.063175   | 0.063175   |   0.0 |  0.06
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.23897    | 0.23897    | 0.23897    |   0.0 |  0.21
Other   |            | 0.06072    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6147 ave 6147 max 6147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270533 ave 270533 max 270533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541066 ave 541066 max 541066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541066
Ave neighs/atom = 135.267
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 = 311.770012599024, Press = 113.51783423021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17477.135   -17477.135   -17639.431   -17639.431    313.97158    313.97158    44163.965    44163.965   -731.97247   -731.97247 
    6000   -17471.218   -17471.218   -17634.573   -17634.573    316.02239    316.02239    44183.406    44183.406    -1054.593    -1054.593 
Loop time of 107.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.761 hours/ns, 9.334 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.81     | 106.81     | 106.81     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062591   | 0.062591   | 0.062591   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22301    | 0.22301    | 0.22301    |   0.0 |  0.21
Other   |            | 0.0406     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6141 ave 6141 max 6141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270557 ave 270557 max 270557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541114 ave 541114 max 541114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541114
Ave neighs/atom = 135.279
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 = 312.640394741815, Press = 34.136282920985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17471.218   -17471.218   -17634.573   -17634.573    316.02239    316.02239    44183.406    44183.406    -1054.593    -1054.593 
    7000   -17477.514   -17477.514   -17642.955   -17642.955    320.05608    320.05608    44165.341    44165.341   -961.45653   -961.45653 
Loop time of 111.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.865 hours/ns, 9.000 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.75     | 110.75     | 110.75     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083061   | 0.083061   | 0.083061   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20322    | 0.20322    | 0.20322    |   0.0 |  0.18
Other   |            | 0.08059    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6163 ave 6163 max 6163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270478 ave 270478 max 270478 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540956 ave 540956 max 540956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540956
Ave neighs/atom = 135.239
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 = 312.973393098445, Press = 37.3957453797128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17477.514   -17477.514   -17642.955   -17642.955    320.05608    320.05608    44165.341    44165.341   -961.45653   -961.45653 
    8000   -17472.988   -17472.988   -17638.882   -17638.882    320.93265    320.93265    44123.796    44123.796    1032.5576    1032.5576 
Loop time of 109.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.440 hours/ns, 9.125 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.26     | 109.26     | 109.26     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062132   | 0.062132   | 0.062132   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1848     | 0.1848     | 0.1848     |   0.0 |  0.17
Other   |            | 0.08012    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6103 ave 6103 max 6103 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270525 ave 270525 max 270525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541050 ave 541050 max 541050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541050
Ave neighs/atom = 135.262
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 = 312.896088445956, Press = 26.016146802037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17472.988   -17472.988   -17638.882   -17638.882    320.93265    320.93265    44123.796    44123.796    1032.5576    1032.5576 
    9000   -17477.684   -17477.684   -17638.514   -17638.514    311.13639    311.13639    44118.609    44118.609    1257.2418    1257.2418 
Loop time of 103.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.879 hours/ns, 9.619 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.6      | 103.6      | 103.6      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062637   | 0.062637   | 0.062637   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25916    | 0.25916    | 0.25916    |   0.0 |  0.25
Other   |            | 0.04047    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6196 ave 6196 max 6196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270565 ave 270565 max 270565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541130 ave 541130 max 541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.282
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 = 312.542934974447, Press = 6.38487178178249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17477.684   -17477.684   -17638.514   -17638.514    311.13639    311.13639    44118.609    44118.609    1257.2418    1257.2418 
   10000   -17474.053   -17474.053   -17636.512   -17636.512     314.2881     314.2881    44137.624    44137.624    674.32014    674.32014 
Loop time of 102.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.474 hours/ns, 9.756 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.24     | 102.24     | 102.24     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041967   | 0.041967   | 0.041967   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18153    | 0.18153    | 0.18153    |   0.0 |  0.18
Other   |            | 0.04022    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6092 ave 6092 max 6092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270574 ave 270574 max 270574 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541148 ave 541148 max 541148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541148
Ave neighs/atom = 135.287
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 = 312.703283541362, Press = 0.527532572894511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.053   -17474.053   -17636.512   -17636.512     314.2881     314.2881    44137.624    44137.624    674.32014    674.32014 
   11000   -17469.451   -17469.451    -17632.17    -17632.17    314.79092    314.79092    44142.573    44142.573    904.48788    904.48788 
Loop time of 105.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.219 hours/ns, 9.507 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.84     | 104.84     | 104.84     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062752   | 0.062752   | 0.062752   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26308    | 0.26308    | 0.26308    |   0.0 |  0.25
Other   |            | 0.02085    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6199 ave 6199 max 6199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270587 ave 270587 max 270587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541174 ave 541174 max 541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.293
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 = 312.824764615969, Press = -0.291167204231755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17469.451   -17469.451    -17632.17    -17632.17    314.79092    314.79092    44142.573    44142.573    904.48788    904.48788 
   12000    -17476.09    -17476.09   -17636.025   -17636.025    309.40415    309.40415    44132.473    44132.473    864.34384    864.34384 
Loop time of 98.2704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.297 hours/ns, 10.176 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.984     | 97.984     | 97.984     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042194   | 0.042194   | 0.042194   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22329    | 0.22329    | 0.22329    |   0.0 |  0.23
Other   |            | 0.02036    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6110 ave 6110 max 6110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270594 ave 270594 max 270594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541188 ave 541188 max 541188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541188
Ave neighs/atom = 135.297
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 = 313.059537564493, Press = -4.61735147922119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17476.09    -17476.09   -17636.025   -17636.025    309.40415    309.40415    44132.473    44132.473    864.34384    864.34384 
   13000   -17474.186   -17474.186   -17637.936   -17637.936    316.78576    316.78576    44180.915    44180.915   -1203.9995   -1203.9995 
Loop time of 99.6495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.680 hours/ns, 10.035 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.303     | 99.303     | 99.303     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042503   | 0.042503   | 0.042503   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22373    | 0.22373    | 0.22373    |   0.0 |  0.22
Other   |            | 0.08035    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6158 ave 6158 max 6158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270610 ave 270610 max 270610 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541220 ave 541220 max 541220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541220
Ave neighs/atom = 135.305
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 = 313.079466786195, Press = -10.8376442846817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17474.186   -17474.186   -17637.936   -17637.936    316.78576    316.78576    44180.915    44180.915   -1203.9995   -1203.9995 
   14000   -17476.028   -17476.028   -17635.065   -17635.065      307.667      307.667    44194.813    44194.813   -1630.1301   -1630.1301 
Loop time of 101.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.059 hours/ns, 9.900 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.72     | 100.72     | 100.72     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062878   | 0.062878   | 0.062878   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18417    | 0.18417    | 0.18417    |   0.0 |  0.18
Other   |            | 0.04093    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6126 ave 6126 max 6126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270492 ave 270492 max 270492 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540984 ave 540984 max 540984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540984
Ave neighs/atom = 135.246
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 = 312.839556904606, Press = -2.33353260964393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17476.028   -17476.028   -17635.065   -17635.065      307.667      307.667    44194.813    44194.813   -1630.1301   -1630.1301 
   15000   -17474.384   -17474.384   -17637.157   -17637.157    314.89402    314.89402    44184.777    44184.777   -1292.8909   -1292.8909 
Loop time of 97.0505 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.958 hours/ns, 10.304 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.695     | 96.695     | 96.695     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072328   | 0.072328   | 0.072328   |   0.0 |  0.07
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26275    | 0.26275    | 0.26275    |   0.0 |  0.27
Other   |            | 0.02046    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6141 ave 6141 max 6141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270535 ave 270535 max 270535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541070 ave 541070 max 541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.268
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.856116467781, Press = 0.875364767344362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17474.384   -17474.384   -17637.157   -17637.157    314.89402    314.89402    44184.777    44184.777   -1292.8909   -1292.8909 
   16000   -17478.006   -17478.006    -17638.91    -17638.91    311.27839    311.27839    44166.274    44166.274   -742.96295   -742.96295 
Loop time of 96.1788 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.716 hours/ns, 10.397 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.877     | 95.877     | 95.877     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042802   | 0.042802   | 0.042802   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21802    | 0.21802    | 0.21802    |   0.0 |  0.23
Other   |            | 0.04041    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6129 ave 6129 max 6129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270507 ave 270507 max 270507 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541014 ave 541014 max 541014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541014
Ave neighs/atom = 135.254
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 = 312.683277039178, Press = 1.91625674410472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17478.006   -17478.006    -17638.91    -17638.91    311.27839    311.27839    44166.274    44166.274   -742.96295   -742.96295 
   17000   -17476.352   -17476.352   -17637.203   -17637.203      311.178      311.178    44171.279    44171.279   -822.76154   -822.76154 
Loop time of 96.4862 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.802 hours/ns, 10.364 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.156     | 96.156     | 96.156     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042682   | 0.042682   | 0.042682   |   0.0 |  0.04
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2471     | 0.2471     | 0.2471     |   0.0 |  0.26
Other   |            | 0.04038    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6147 ave 6147 max 6147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270503 ave 270503 max 270503 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541006 ave 541006 max 541006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541006
Ave neighs/atom = 135.251
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 = 312.76225560095, Press = 2.74968056920266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17476.352   -17476.352   -17637.203   -17637.203      311.178      311.178    44171.279    44171.279   -822.76154   -822.76154 
   18000   -17475.041   -17475.041   -17638.918   -17638.918     317.0308     317.0308    44149.051    44149.051    100.61572    100.61572 
Loop time of 120.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.342 hours/ns, 8.331 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.69     | 119.69     | 119.69     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082823   | 0.082823   | 0.082823   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18435    | 0.18435    | 0.18435    |   0.0 |  0.15
Other   |            | 0.07078    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6150 ave 6150 max 6150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270522 ave 270522 max 270522 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541044 ave 541044 max 541044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541044
Ave neighs/atom = 135.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.86835333694, Press = 6.73605024717416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17475.041   -17475.041   -17638.918   -17638.918     317.0308     317.0308    44149.051    44149.051    100.61572    100.61572 
   19000   -17474.961   -17474.961   -17637.737   -17637.737    314.90067    314.90067    44118.252    44118.252    1492.9738    1492.9738 
Loop time of 123.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.214 hours/ns, 8.119 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.8      | 122.8      | 122.8      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062193   | 0.062193   | 0.062193   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26491    | 0.26491    | 0.26491    |   0.0 |  0.22
Other   |            | 0.04055    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6114 ave 6114 max 6114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270479 ave 270479 max 270479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540958 ave 540958 max 540958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540958
Ave neighs/atom = 135.239
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 = 312.993029882418, Press = 4.71476159131944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17474.961   -17474.961   -17637.737   -17637.737    314.90067    314.90067    44118.252    44118.252    1492.9738    1492.9738 
   20000   -17468.903   -17468.903   -17631.719   -17631.719    314.97766    314.97766    44122.779    44122.779    1758.5428    1758.5428 
Loop time of 127.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.341 hours/ns, 7.860 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.88     | 126.88     | 126.88     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10432    | 0.10432    | 0.10432    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20592    | 0.20592    | 0.20592    |   0.0 |  0.16
Other   |            | 0.04089    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6178 ave 6178 max 6178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270581 ave 270581 max 270581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541162 ave 541162 max 541162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541162
Ave neighs/atom = 135.291
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 = 313.035988591711, Press = 2.75349816033134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17468.903   -17468.903   -17631.719   -17631.719    314.97766    314.97766    44122.779    44122.779    1758.5428    1758.5428 
   21000   -17475.571   -17475.571   -17634.989   -17634.989    308.40415    308.40415    44133.411    44133.411    939.22102    939.22102 
Loop time of 132.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.685 hours/ns, 7.572 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.68     | 131.68     | 131.68     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062147   | 0.062147   | 0.062147   |   0.0 |  0.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.28524    | 0.28524    | 0.28524    |   0.0 |  0.22
Other   |            | 0.04056    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6128 ave 6128 max 6128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270628 ave 270628 max 270628 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541256 ave 541256 max 541256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541256
Ave neighs/atom = 135.314
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
44154.9162168504

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0