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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.210700303316116*${_u_distance}
variable latticeconst_converted equal 4.210700303316116*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21070030331612
Lattice spacing in x,y,z = 4.2107 4.2107 4.2107
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.107 42.107 42.107)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455856 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 74655.7039324236    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*1*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74655.7039324236*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74655.7039324236 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14743.253   -14743.253   -14905.123   -14905.123       313.15       313.15    74655.704    74655.704    2315.9171    2315.9171 
    1000    -14544.12    -14544.12   -14714.059   -14714.059    328.75891    328.75891    79011.584    79011.584   -698.29628   -698.29628 
Loop time of 61.2663 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.018 hours/ns, 16.322 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    | 60.328     | 60.328     | 60.328     |   0.0 | 98.47
Neigh   | 0.35433    | 0.35433    | 0.35433    |   0.0 |  0.58
Comm    | 0.1574     | 0.1574     | 0.1574     |   0.0 |  0.26
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.38498    | 0.38498    | 0.38498    |   0.0 |  0.63
Other   |            | 0.0419     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  609680 ave 609680 max 609680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609680
Ave neighs/atom = 152.42
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -14544.12    -14544.12   -14714.059   -14714.059    328.75891    328.75891    79011.584    79011.584   -698.29628   -698.29628 
    2000   -14558.891   -14558.891   -14722.607   -14722.607    316.71788    316.71788    78665.617    78665.617    5.7199275    5.7199275 
Loop time of 60.3759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.245     | 59.245     | 59.245     |   0.0 | 98.13
Neigh   | 0.50344    | 0.50344    | 0.50344    |   0.0 |  0.83
Comm    | 0.16727    | 0.16727    | 0.16727    |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39858    | 0.39858    | 0.39858    |   0.0 |  0.66
Other   |            | 0.06162    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  610780 ave 610780 max 610780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610780
Ave neighs/atom = 152.695
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14558.891   -14558.891   -14722.607   -14722.607    316.71788    316.71788    78665.617    78665.617    5.7199275    5.7199275 
    3000   -14560.165   -14560.165   -14719.821   -14719.821    308.86487    308.86487    78768.084    78768.084   -278.82359   -278.82359 
Loop time of 62.1236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.391 ns/day, 17.257 hours/ns, 16.097 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.997     | 60.997     | 60.997     |   0.0 | 98.19
Neigh   | 0.47862    | 0.47862    | 0.47862    |   0.0 |  0.77
Comm    | 0.11679    | 0.11679    | 0.11679    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48935    | 0.48935    | 0.48935    |   0.0 |  0.79
Other   |            | 0.04138    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  610680 ave 610680 max 610680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610680
Ave neighs/atom = 152.67
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14560.165   -14560.165   -14719.821   -14719.821    308.86487    308.86487    78768.084    78768.084   -278.82359   -278.82359 
    4000   -14555.921   -14555.921   -14719.155   -14719.155     315.7869     315.7869     78715.31     78715.31    60.336361    60.336361 
Loop time of 60.1971 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.435 ns/day, 16.721 hours/ns, 16.612 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.119     | 59.119     | 59.119     |   0.0 | 98.21
Neigh   | 0.45054    | 0.45054    | 0.45054    |   0.0 |  0.75
Comm    | 0.13706    | 0.13706    | 0.13706    |   0.0 |  0.23
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.38863    | 0.38863    | 0.38863    |   0.0 |  0.65
Other   |            | 0.1015     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  610962 ave 610962 max 610962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610962
Ave neighs/atom = 152.74
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14555.921   -14555.921   -14719.155   -14719.155     315.7869     315.7869     78715.31     78715.31    60.336361    60.336361 
    5000   -14561.792   -14561.792   -14723.306   -14723.306    312.46105    312.46105    78683.298    78683.298   -304.43673   -304.43673 
Loop time of 58.8973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.467 ns/day, 16.360 hours/ns, 16.979 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.912     | 57.912     | 57.912     |   0.0 | 98.33
Neigh   | 0.43398    | 0.43398    | 0.43398    |   0.0 |  0.74
Comm    | 0.11724    | 0.11724    | 0.11724    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37304    | 0.37304    | 0.37304    |   0.0 |  0.63
Other   |            | 0.06144    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  610644 ave 610644 max 610644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610644
Ave neighs/atom = 152.661
Neighbor list builds = 11
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 = 311.028126451865, Press = -141.130421348634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14561.792   -14561.792   -14723.306   -14723.306    312.46105    312.46105    78683.298    78683.298   -304.43673   -304.43673 
    6000   -14563.549   -14563.549   -14725.965   -14725.965    314.20296    314.20296    78437.463    78437.463    710.00013    710.00013 
Loop time of 53.1346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.626 ns/day, 14.760 hours/ns, 18.820 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.28      | 52.28      | 52.28      |   0.0 | 98.39
Neigh   | 0.36492    | 0.36492    | 0.36492    |   0.0 |  0.69
Comm    | 0.13658    | 0.13658    | 0.13658    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28994    | 0.28994    | 0.28994    |   0.0 |  0.55
Other   |            | 0.06351    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  610924 ave 610924 max 610924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610924
Ave neighs/atom = 152.731
Neighbor list builds = 10
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 = 312.670878729881, Press = 8.34866828423922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14563.549   -14563.549   -14725.965   -14725.965    314.20296    314.20296    78437.463    78437.463    710.00013    710.00013 
    7000   -14557.355   -14557.355   -14718.782   -14718.782    312.29206    312.29206     78851.68     78851.68   -511.25936   -511.25936 
Loop time of 55.2091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.565 ns/day, 15.336 hours/ns, 18.113 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.223     | 54.223     | 54.223     |   0.0 | 98.21
Neigh   | 0.38387    | 0.38387    | 0.38387    |   0.0 |  0.70
Comm    | 0.17753    | 0.17753    | 0.17753    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34278    | 0.34278    | 0.34278    |   0.0 |  0.62
Other   |            | 0.08202    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  609818 ave 609818 max 609818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609818
Ave neighs/atom = 152.454
Neighbor list builds = 11
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 = 313.01092287941, Press = -6.52876205978078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14557.355   -14557.355   -14718.782   -14718.782    312.29206    312.29206     78851.68     78851.68   -511.25936   -511.25936 
    8000   -14557.345   -14557.345   -14720.318   -14720.318     315.2819     315.2819    78701.963    78701.963    53.620585    53.620585 
Loop time of 52.1168 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.658 ns/day, 14.477 hours/ns, 19.188 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.024     | 51.024     | 51.024     |   0.0 | 97.90
Neigh   | 0.41317    | 0.41317    | 0.41317    |   0.0 |  0.79
Comm    | 0.089219   | 0.089219   | 0.089219   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52909    | 0.52909    | 0.52909    |   0.0 |  1.02
Other   |            | 0.06138    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  610514 ave 610514 max 610514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610514
Ave neighs/atom = 152.629
Neighbor list builds = 11
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 = 313.034268873702, Press = -4.10372441985424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14557.345   -14557.345   -14720.318   -14720.318     315.2819     315.2819    78701.963    78701.963    53.620585    53.620585 
    9000   -14560.264   -14560.264    -14721.93    -14721.93    312.75417    312.75417    78670.441    78670.441   -29.358754   -29.358754 
Loop time of 49.8324 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.734 ns/day, 13.842 hours/ns, 20.067 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.973     | 48.973     | 48.973     |   0.0 | 98.28
Neigh   | 0.40394    | 0.40394    | 0.40394    |   0.0 |  0.81
Comm    | 0.18131    | 0.18131    | 0.18131    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25247    | 0.25247    | 0.25247    |   0.0 |  0.51
Other   |            | 0.02138    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  611622 ave 611622 max 611622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611622
Ave neighs/atom = 152.905
Neighbor list builds = 11
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 = 313.181030143049, Press = 3.87476385623647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14560.264   -14560.264    -14721.93    -14721.93    312.75417    312.75417    78670.441    78670.441   -29.358754   -29.358754 
   10000   -14559.882   -14559.882   -14723.351   -14723.351    316.24206    316.24206    78614.412    78614.412    178.39184    178.39184 
Loop time of 45.9777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.772 hours/ns, 21.750 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.127     | 45.127     | 45.127     |   0.0 | 98.15
Neigh   | 0.38176    | 0.38176    | 0.38176    |   0.0 |  0.83
Comm    | 0.13655    | 0.13655    | 0.13655    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27093    | 0.27093    | 0.27093    |   0.0 |  0.59
Other   |            | 0.06118    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  609844 ave 609844 max 609844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609844
Ave neighs/atom = 152.461
Neighbor list builds = 11
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 = 313.308471555087, Press = -3.96464334192713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14559.882   -14559.882   -14723.351   -14723.351    316.24206    316.24206    78614.412    78614.412    178.39184    178.39184 
   11000   -14561.968   -14561.968   -14722.926   -14722.926    311.38377    311.38377    78685.165    78685.165   -173.24749   -173.24749 
Loop time of 48.4949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.782 ns/day, 13.471 hours/ns, 20.621 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.562     | 47.562     | 47.562     |   0.0 | 98.08
Neigh   | 0.40161    | 0.40161    | 0.40161    |   0.0 |  0.83
Comm    | 0.096759   | 0.096759   | 0.096759   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41366    | 0.41366    | 0.41366    |   0.0 |  0.85
Other   |            | 0.02115    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  612994 ave 612994 max 612994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612994
Ave neighs/atom = 153.249
Neighbor list builds = 11
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 = 313.270171886235, Press = 7.40090996042242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14561.968   -14561.968   -14722.926   -14722.926    311.38377    311.38377    78685.165    78685.165   -173.24749   -173.24749 
   12000   -14552.043   -14552.043   -14716.284   -14716.284    317.73516    317.73516    78813.433    78813.433   -170.45513   -170.45513 
Loop time of 48.0451 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.798 ns/day, 13.346 hours/ns, 20.814 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.134     | 47.134     | 47.134     |   0.0 | 98.10
Neigh   | 0.42188    | 0.42188    | 0.42188    |   0.0 |  0.88
Comm    | 0.11706    | 0.11706    | 0.11706    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35108    | 0.35108    | 0.35108    |   0.0 |  0.73
Other   |            | 0.021      |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  608908 ave 608908 max 608908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608908
Ave neighs/atom = 152.227
Neighbor list builds = 11
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 = 313.195421175939, Press = -4.75168782927265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14552.043   -14552.043   -14716.284   -14716.284    317.73516    317.73516    78813.433    78813.433   -170.45513   -170.45513 
   13000   -14560.085   -14560.085   -14722.915   -14722.915    315.00609    315.00609    78721.853    78721.853   -365.72049   -365.72049 
Loop time of 46.0127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.878 ns/day, 12.781 hours/ns, 21.733 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.262     | 45.262     | 45.262     |   0.0 | 98.37
Neigh   | 0.37886    | 0.37886    | 0.37886    |   0.0 |  0.82
Comm    | 0.13776    | 0.13776    | 0.13776    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21288    | 0.21288    | 0.21288    |   0.0 |  0.46
Other   |            | 0.02145    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  610840 ave 610840 max 610840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610840
Ave neighs/atom = 152.71
Neighbor list builds = 11
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 = 313.293749699191, Press = 0.675885833531796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14560.085   -14560.085   -14722.915   -14722.915    315.00609    315.00609    78721.853    78721.853   -365.72049   -365.72049 
   14000   -14560.014   -14560.014    -14721.14    -14721.14    311.70841    311.70841     78604.13     78604.13    430.16301    430.16301 
Loop time of 39.8937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.166 ns/day, 11.082 hours/ns, 25.067 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.1       | 39.1       | 39.1       |   0.0 | 98.01
Neigh   | 0.3945     | 0.3945     | 0.3945     |   0.0 |  0.99
Comm    | 0.1372     | 0.1372     | 0.1372     |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24118    | 0.24118    | 0.24118    |   0.0 |  0.60
Other   |            | 0.02108    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  611568 ave 611568 max 611568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611568
Ave neighs/atom = 152.892
Neighbor list builds = 11
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 = 313.206103639807, Press = -1.38264836018844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14560.014   -14560.014    -14721.14    -14721.14    311.70841    311.70841     78604.13     78604.13    430.16301    430.16301 
   15000   -14562.841   -14562.841   -14725.363   -14725.363    314.41013    314.41013    78625.875    78625.875   -147.08937   -147.08937 
Loop time of 43.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.993 ns/day, 12.039 hours/ns, 23.073 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.373     | 42.373     | 42.373     |   0.0 | 97.77
Neigh   | 0.33629    | 0.33629    | 0.33629    |   0.0 |  0.78
Comm    | 0.21804    | 0.21804    | 0.21804    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37207    | 0.37207    | 0.37207    |   0.0 |  0.86
Other   |            | 0.0413     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  610978 ave 610978 max 610978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610978
Ave neighs/atom = 152.744
Neighbor list builds = 11
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 = 313.104690406008, Press = 0.973520854873567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14562.841   -14562.841   -14725.363   -14725.363    314.41013    314.41013    78625.875    78625.875   -147.08937   -147.08937 
   16000   -14559.117   -14559.117   -14721.573   -14721.573     314.2822     314.2822    78756.186    78756.186    -375.5585    -375.5585 
Loop time of 47.5077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.819 ns/day, 13.197 hours/ns, 21.049 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.658     | 46.658     | 46.658     |   0.0 | 98.21
Neigh   | 0.37959    | 0.37959    | 0.37959    |   0.0 |  0.80
Comm    | 0.11696    | 0.11696    | 0.11696    |   0.0 |  0.25
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29196    | 0.29196    | 0.29196    |   0.0 |  0.61
Other   |            | 0.06102    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  610428 ave 610428 max 610428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610428
Ave neighs/atom = 152.607
Neighbor list builds = 11
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 = 312.953580886985, Press = -0.931221723299119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14559.117   -14559.117   -14721.573   -14721.573     314.2822     314.2822    78756.186    78756.186    -375.5585    -375.5585 
   17000   -14557.957   -14557.957    -14721.51    -14721.51    316.40493    316.40493     78706.51     78706.51   -179.49891   -179.49891 
Loop time of 50.3493 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.716 ns/day, 13.986 hours/ns, 19.861 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.394     | 49.394     | 49.394     |   0.0 | 98.10
Neigh   | 0.38994    | 0.38994    | 0.38994    |   0.0 |  0.77
Comm    | 0.07654    | 0.07654    | 0.07654    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44776    | 0.44776    | 0.44776    |   0.0 |  0.89
Other   |            | 0.04083    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  610384 ave 610384 max 610384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610384
Ave neighs/atom = 152.596
Neighbor list builds = 11
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 = 312.856002929839, Press = -0.598866588493366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14557.957   -14557.957    -14721.51    -14721.51    316.40493    316.40493     78706.51     78706.51   -179.49891   -179.49891 
   18000   -14562.742   -14562.742   -14725.673   -14725.673    315.20199    315.20199    78502.811    78502.811    557.56371    557.56371 
Loop time of 54.9255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.573 ns/day, 15.257 hours/ns, 18.206 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.793     | 53.793     | 53.793     |   0.0 | 97.94
Neigh   | 0.42227    | 0.42227    | 0.42227    |   0.0 |  0.77
Comm    | 0.1758     | 0.1758     | 0.1758     |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50324    | 0.50324    | 0.50324    |   0.0 |  0.92
Other   |            | 0.03091    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  609922 ave 609922 max 609922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609922
Ave neighs/atom = 152.481
Neighbor list builds = 10
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 = 312.852922429629, Press = -0.91619904571918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14562.742   -14562.742   -14725.673   -14725.673    315.20199    315.20199    78502.811    78502.811    557.56371    557.56371 
   19000   -14559.073   -14559.073   -14717.304   -14717.304      306.109      306.109    78852.115    78852.115   -485.62232   -485.62232 
Loop time of 52.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.652 ns/day, 14.531 hours/ns, 19.116 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.343     | 51.343     | 51.343     |   0.0 | 98.15
Neigh   | 0.43169    | 0.43169    | 0.43169    |   0.0 |  0.83
Comm    | 0.095967   | 0.095967   | 0.095967   |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39908    | 0.39908    | 0.39908    |   0.0 |  0.76
Other   |            | 0.04142    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8154 ave 8154 max 8154 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:  608702 ave 608702 max 608702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608702
Ave neighs/atom = 152.175
Neighbor list builds = 11
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 = 312.785693462059, Press = -2.1415148600821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14559.073   -14559.073   -14717.304   -14717.304      306.109      306.109    78852.115    78852.115   -485.62232   -485.62232 
   20000   -14560.069   -14560.069   -14724.199   -14724.199    317.52131    317.52131     78508.12     78508.12    563.00038    563.00038 
Loop time of 59.4067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.454 ns/day, 16.502 hours/ns, 16.833 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    | 58.213     | 58.213     | 58.213     |   0.0 | 97.99
Neigh   | 0.48965    | 0.48965    | 0.48965    |   0.0 |  0.82
Comm    | 0.1156     | 0.1156     | 0.1156     |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52893    | 0.52893    | 0.52893    |   0.0 |  0.89
Other   |            | 0.05961    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  611046 ave 611046 max 611046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611046
Ave neighs/atom = 152.762
Neighbor list builds = 11
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 = 312.695716156575, Press = -0.371153017470378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14560.069   -14560.069   -14724.199   -14724.199    317.52131    317.52131     78508.12     78508.12    563.00038    563.00038 
   21000   -14555.708   -14555.708   -14718.708   -14718.708    315.33383    315.33383    78793.521    78793.521   -273.72018   -273.72018 
Loop time of 59.5944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.450 ns/day, 16.554 hours/ns, 16.780 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    | 58.485     | 58.485     | 58.485     |   0.0 | 98.14
Neigh   | 0.42654    | 0.42654    | 0.42654    |   0.0 |  0.72
Comm    | 0.15541    | 0.15541    | 0.15541    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4473     | 0.4473     | 0.4473     |   0.0 |  0.75
Other   |            | 0.0804     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  611262 ave 611262 max 611262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611262
Ave neighs/atom = 152.815
Neighbor list builds = 11
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 = 312.803275465832, Press = 0.232025856916245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14555.708   -14555.708   -14718.708   -14718.708    315.33383    315.33383    78793.521    78793.521   -273.72018   -273.72018 
   22000   -14557.307   -14557.307   -14717.877   -14717.877    310.63398    310.63398    78802.326    78802.326   -370.59701   -370.59701 
Loop time of 53.9102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.603 ns/day, 14.975 hours/ns, 18.549 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.828     | 52.828     | 52.828     |   0.0 | 97.99
Neigh   | 0.50079    | 0.50079    | 0.50079    |   0.0 |  0.93
Comm    | 0.15475    | 0.15475    | 0.15475    |   0.0 |  0.29
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.40648    | 0.40648    | 0.40648    |   0.0 |  0.75
Other   |            | 0.02018    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  608904 ave 608904 max 608904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608904
Ave neighs/atom = 152.226
Neighbor list builds = 11
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 = 312.874718990569, Press = -2.82647794530102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14557.307   -14557.307   -14717.877   -14717.877    310.63398    310.63398    78802.326    78802.326   -370.59701   -370.59701 
   23000   -14558.471   -14558.471   -14722.102   -14722.102    316.55523    316.55523    78796.668    78796.668   -605.25218   -605.25218 
Loop time of 56.2554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.536 ns/day, 15.626 hours/ns, 17.776 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.987     | 54.987     | 54.987     |   0.0 | 97.75
Neigh   | 0.51336    | 0.51336    | 0.51336    |   0.0 |  0.91
Comm    | 0.1604     | 0.1604     | 0.1604     |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53396    | 0.53396    | 0.53396    |   0.0 |  0.95
Other   |            | 0.06064    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  611592 ave 611592 max 611592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611592
Ave neighs/atom = 152.898
Neighbor list builds = 11
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 = 312.855895712544, Press = 0.608008558507178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14558.471   -14558.471   -14722.102   -14722.102    316.55523    316.55523    78796.668    78796.668   -605.25218   -605.25218 
   24000   -14557.431   -14557.431   -14719.971   -14719.971    314.44386    314.44386    78636.992    78636.992    366.19597    366.19597 
Loop time of 56.9912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.516 ns/day, 15.831 hours/ns, 17.547 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.758     | 55.758     | 55.758     |   0.0 | 97.84
Neigh   | 0.50326    | 0.50326    | 0.50326    |   0.0 |  0.88
Comm    | 0.18541    | 0.18541    | 0.18541    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48385    | 0.48385    | 0.48385    |   0.0 |  0.85
Other   |            | 0.06038    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  610880 ave 610880 max 610880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610880
Ave neighs/atom = 152.72
Neighbor list builds = 11
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 = 312.933014743806, Press = -0.647216236780592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14557.431   -14557.431   -14719.971   -14719.971    314.44386    314.44386    78636.992    78636.992    366.19597    366.19597 
   25000   -14562.429   -14562.429    -14722.45    -14722.45    309.57025    309.57025    78665.332    78665.332   -62.006875   -62.006875 
Loop time of 48.6892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.525 hours/ns, 20.538 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.691     | 47.691     | 47.691     |   0.0 | 97.95
Neigh   | 0.45339    | 0.45339    | 0.45339    |   0.0 |  0.93
Comm    | 0.17483    | 0.17483    | 0.17483    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34993    | 0.34993    | 0.34993    |   0.0 |  0.72
Other   |            | 0.02001    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  610242 ave 610242 max 610242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610242
Ave neighs/atom = 152.56
Neighbor list builds = 11
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 = 312.890609996491, Press = -1.28509215193612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14562.429   -14562.429    -14722.45    -14722.45    309.57025    309.57025    78665.332    78665.332   -62.006875   -62.006875 
   26000   -14557.099   -14557.099   -14720.138   -14720.138    315.41048    315.41048    78710.425    78710.425    17.975688    17.975688 
Loop time of 48.4735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.782 ns/day, 13.465 hours/ns, 20.630 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.459     | 47.459     | 47.459     |   0.0 | 97.91
Neigh   | 0.4633     | 0.4633     | 0.4633     |   0.0 |  0.96
Comm    | 0.095009   | 0.095009   | 0.095009   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43633    | 0.43633    | 0.43633    |   0.0 |  0.90
Other   |            | 0.02014    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  611472 ave 611472 max 611472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611472
Ave neighs/atom = 152.868
Neighbor list builds = 11
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 = 312.926224930529, Press = 1.42163348286083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14557.099   -14557.099   -14720.138   -14720.138    315.41048    315.41048    78710.425    78710.425    17.975688    17.975688 
   27000   -14560.925   -14560.925   -14721.175   -14721.175    310.01367    310.01367    78586.242    78586.242    474.96048    474.96048 
Loop time of 46.2074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.345     | 45.345     | 45.345     |   0.0 | 98.13
Neigh   | 0.4443     | 0.4443     | 0.4443     |   0.0 |  0.96
Comm    | 0.074767   | 0.074767   | 0.074767   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28228    | 0.28228    | 0.28228    |   0.0 |  0.61
Other   |            | 0.06134    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  610100 ave 610100 max 610100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610100
Ave neighs/atom = 152.525
Neighbor list builds = 12
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 = 312.954517471563, Press = -1.81600061833577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14560.925   -14560.925   -14721.175   -14721.175    310.01367    310.01367    78586.242    78586.242    474.96048    474.96048 
   28000    -14562.88    -14562.88   -14722.589   -14722.589    308.96866    308.96866    78647.163    78647.163    1.3778155    1.3778155 
Loop time of 54.4829 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.525     | 53.525     | 53.525     |   0.0 | 98.24
Neigh   | 0.51048    | 0.51048    | 0.51048    |   0.0 |  0.94
Comm    | 0.13466    | 0.13466    | 0.13466    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25306    | 0.25306    | 0.25306    |   0.0 |  0.46
Other   |            | 0.05986    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  611998 ave 611998 max 611998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611998
Ave neighs/atom = 153
Neighbor list builds = 11
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 = 312.938041017789, Press = 0.42266644411649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -14562.88    -14562.88   -14722.589   -14722.589    308.96866    308.96866    78647.163    78647.163    1.3778155    1.3778155 
   29000   -14558.231   -14558.231   -14720.236   -14720.236     313.4098     313.4098    78699.637    78699.637    125.69248    125.69248 
Loop time of 55.8346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.547 ns/day, 15.510 hours/ns, 17.910 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.899     | 54.899     | 54.899     |   0.0 | 98.32
Neigh   | 0.49776    | 0.49776    | 0.49776    |   0.0 |  0.89
Comm    | 0.13465    | 0.13465    | 0.13465    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2427     | 0.2427     | 0.2427     |   0.0 |  0.43
Other   |            | 0.06015    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  610338 ave 610338 max 610338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610338
Ave neighs/atom = 152.584
Neighbor list builds = 11
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
78676.0664702958

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0