# 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 4.909122220426797*${_u_distance}
variable latticeconst_converted equal 4.909122220426797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9091222204268
Lattice spacing in x,y,z = 4.90912 4.90912 4.90912
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.0912 49.0912 49.0912)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 118307.297555558    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*${_u_distance})
variable      V0_metal equal 118307.297555558/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 118307.297555558*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 118307.297555558 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7968.4831   -7968.4831   -8120.0157   -8120.0157       293.15       293.15     118307.3     118307.3    1368.0903    1368.0903 
    1000   -7836.3338   -7836.3338   -7980.8177   -7980.8177    279.51395    279.51395    121390.64    121390.64   -146.56094   -146.56094 
Loop time of 7.45671 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.587 ns/day, 2.071 hours/ns, 134.107 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9487     | 6.9487     | 6.9487     |   0.0 | 93.19
Neigh   | 0.079578   | 0.079578   | 0.079578   |   0.0 |  1.07
Comm    | 0.10115    | 0.10115    | 0.10115    |   0.0 |  1.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26743    | 0.26743    | 0.26743    |   0.0 |  3.59
Other   |            | 0.05976    |            |       |  0.80

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5717 ave 5717 max 5717 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:  241000 ave 241000 max 241000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241000
Ave neighs/atom = 60.25
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7836.3338   -7836.3338   -7980.8177   -7980.8177    279.51395    279.51395    121390.64    121390.64   -146.56094   -146.56094 
    2000   -7840.4679   -7840.4679   -7993.8177   -7993.8177    296.66545    296.66545    121190.47    121190.47    -23.11685    -23.11685 
Loop time of 7.53642 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.464 ns/day, 2.093 hours/ns, 132.689 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1278     | 7.1278     | 7.1278     |   0.0 | 94.58
Neigh   | 0.061508   | 0.061508   | 0.061508   |   0.0 |  0.82
Comm    | 0.069802   | 0.069802   | 0.069802   |   0.0 |  0.93
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.25764    | 0.25764    | 0.25764    |   0.0 |  3.42
Other   |            | 0.0196     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5711 ave 5711 max 5711 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:  241304 ave 241304 max 241304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241304
Ave neighs/atom = 60.326
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7840.4679   -7840.4679   -7993.8177   -7993.8177    296.66545    296.66545    121190.47    121190.47    -23.11685    -23.11685 
    3000   -7844.4027   -7844.4027   -7993.2313   -7993.2313    287.91919    287.91919    121161.93    121161.93    120.12418    120.12418 
Loop time of 7.58453 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.392 ns/day, 2.107 hours/ns, 131.847 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2092     | 7.2092     | 7.2092     |   0.0 | 95.05
Neigh   | 0.036804   | 0.036804   | 0.036804   |   0.0 |  0.49
Comm    | 0.079246   | 0.079246   | 0.079246   |   0.0 |  1.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.21926    | 0.21926    | 0.21926    |   0.0 |  2.89
Other   |            | 0.03995    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5725 ave 5725 max 5725 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:  240964 ave 240964 max 240964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240964
Ave neighs/atom = 60.241
Neighbor list builds = 4
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7844.4027   -7844.4027   -7993.2313   -7993.2313    287.91919    287.91919    121161.93    121161.93    120.12418    120.12418 
    4000   -7838.0916   -7838.0916   -7990.5894   -7990.5894    295.01734    295.01734    121176.58    121176.58    221.58601    221.58601 
Loop time of 7.66171 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.277 ns/day, 2.128 hours/ns, 130.519 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1485     | 7.1485     | 7.1485     |   0.0 | 93.30
Neigh   | 0.048614   | 0.048614   | 0.048614   |   0.0 |  0.63
Comm    | 0.039648   | 0.039648   | 0.039648   |   0.0 |  0.52
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37153    | 0.37153    | 0.37153    |   0.0 |  4.85
Other   |            | 0.05341    |            |       |  0.70

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5722 ave 5722 max 5722 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:  241232 ave 241232 max 241232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241232
Ave neighs/atom = 60.308
Neighbor list builds = 3
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) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7838.0916   -7838.0916   -7990.5894   -7990.5894    295.01734    295.01734    121176.58    121176.58    221.58601    221.58601 
    5000   -7842.6437   -7842.6437   -7990.2104   -7990.2104    285.47792    285.47792     121191.4     121191.4    174.04524    174.04524 
Loop time of 7.7171 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.196 ns/day, 2.144 hours/ns, 129.582 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2921     | 7.2921     | 7.2921     |   0.0 | 94.49
Neigh   | 0.028409   | 0.028409   | 0.028409   |   0.0 |  0.37
Comm    | 0.059978   | 0.059978   | 0.059978   |   0.0 |  0.78
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27639    | 0.27639    | 0.27639    |   0.0 |  3.58
Other   |            | 0.06015    |            |       |  0.78

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5697 ave 5697 max 5697 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:  240928 ave 240928 max 240928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240928
Ave neighs/atom = 60.232
Neighbor list builds = 3
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 = 291.697741867372, Press = -133.741877876855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7842.6437   -7842.6437   -7990.2104   -7990.2104    285.47792    285.47792     121191.4     121191.4    174.04524    174.04524 
    6000    -7839.118    -7839.118   -7989.4968   -7989.4968    290.91792    290.91792    121124.47    121124.47    614.11219    614.11219 
Loop time of 7.20125 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.998 ns/day, 2.000 hours/ns, 138.865 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8397     | 6.8397     | 6.8397     |   0.0 | 94.98
Neigh   | 0.058752   | 0.058752   | 0.058752   |   0.0 |  0.82
Comm    | 0.080185   | 0.080185   | 0.080185   |   0.0 |  1.11
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20306    | 0.20306    | 0.20306    |   0.0 |  2.82
Other   |            | 0.0195     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5696 ave 5696 max 5696 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:  240924 ave 240924 max 240924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240924
Ave neighs/atom = 60.231
Neighbor list builds = 4
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 = 292.784409262779, Press = -19.8958318166595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -7839.118    -7839.118   -7989.4968   -7989.4968    290.91792    290.91792    121124.47    121124.47    614.11219    614.11219 
    7000   -7842.0705   -7842.0705   -7993.1176   -7993.1176    292.21079    292.21079    121032.11    121032.11    719.17899    719.17899 
Loop time of 7.6479 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.297 ns/day, 2.124 hours/ns, 130.755 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.283      | 7.283      | 7.283      |   0.0 | 95.23
Neigh   | 0.041779   | 0.041779   | 0.041779   |   0.0 |  0.55
Comm    | 0.080244   | 0.080244   | 0.080244   |   0.0 |  1.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22311    | 0.22311    | 0.22311    |   0.0 |  2.92
Other   |            | 0.01969    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5699 ave 5699 max 5699 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:  241708 ave 241708 max 241708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241708
Ave neighs/atom = 60.427
Neighbor list builds = 4
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 = 292.943054160123, Press = -15.8735735582222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7842.0705   -7842.0705   -7993.1176   -7993.1176    292.21079    292.21079    121032.11    121032.11    719.17899    719.17899 
    8000   -7837.0563   -7837.0563   -7988.6709   -7988.6709    293.30872    293.30872    121354.74    121354.74   -351.39404   -351.39404 
Loop time of 7.81868 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.050 ns/day, 2.172 hours/ns, 127.899 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3242     | 7.3242     | 7.3242     |   0.0 | 93.68
Neigh   | 0.061654   | 0.061654   | 0.061654   |   0.0 |  0.79
Comm    | 0.080454   | 0.080454   | 0.080454   |   0.0 |  1.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26273    | 0.26273    | 0.26273    |   0.0 |  3.36
Other   |            | 0.08962    |            |       |  1.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5685 ave 5685 max 5685 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:  241022 ave 241022 max 241022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241022
Ave neighs/atom = 60.2555
Neighbor list builds = 4
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 = 293.085686204838, Press = -8.4724556997507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7837.0563   -7837.0563   -7988.6709   -7988.6709    293.30872    293.30872    121354.74    121354.74   -351.39404   -351.39404 
    9000   -7842.9462   -7842.9462   -7995.4777   -7995.4777    295.08262    295.08262    121226.74    121226.74    -222.7203    -222.7203 
Loop time of 6.74111 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.817 ns/day, 1.873 hours/ns, 148.343 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4182     | 6.4182     | 6.4182     |   0.0 | 95.21
Neigh   | 0.04047    | 0.04047    | 0.04047    |   0.0 |  0.60
Comm    | 0.039764   | 0.039764   | 0.039764   |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22309    | 0.22309    | 0.22309    |   0.0 |  3.31
Other   |            | 0.01956    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5729 ave 5729 max 5729 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:  241378 ave 241378 max 241378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241378
Ave neighs/atom = 60.3445
Neighbor list builds = 4
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 = 293.080283073937, Press = -4.66319174555438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7842.9462   -7842.9462   -7995.4777   -7995.4777    295.08262    295.08262    121226.74    121226.74    -222.7203    -222.7203 
   10000   -7840.3613   -7840.3613    -7992.093    -7992.093    293.53531    293.53531     121306.5     121306.5    -615.4763    -615.4763 
Loop time of 8.01386 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.781 ns/day, 2.226 hours/ns, 124.784 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6015     | 7.6015     | 7.6015     |   0.0 | 94.85
Neigh   | 0.026604   | 0.026604   | 0.026604   |   0.0 |  0.33
Comm    | 0.042819   | 0.042819   | 0.042819   |   0.0 |  0.53
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30331    | 0.30331    | 0.30331    |   0.0 |  3.78
Other   |            | 0.03961    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5707 ave 5707 max 5707 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:  240662 ave 240662 max 240662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240662
Ave neighs/atom = 60.1655
Neighbor list builds = 3
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 = 292.967800364503, Press = -2.87886142270187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7840.3613   -7840.3613    -7992.093    -7992.093    293.53531    293.53531     121306.5     121306.5    -615.4763    -615.4763 
   11000   -7838.9817   -7838.9817   -7991.2232   -7991.2232    294.52146    294.52146    121266.23    121266.23   -201.06327   -201.06327 
Loop time of 6.36399 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.576 ns/day, 1.768 hours/ns, 157.134 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9851     | 5.9851     | 5.9851     |   0.0 | 94.05
Neigh   | 0.03585    | 0.03585    | 0.03585    |   0.0 |  0.56
Comm    | 0.059896   | 0.059896   | 0.059896   |   0.0 |  0.94
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26347    | 0.26347    | 0.26347    |   0.0 |  4.14
Other   |            | 0.01967    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5716 ave 5716 max 5716 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:  241012 ave 241012 max 241012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241012
Ave neighs/atom = 60.253
Neighbor list builds = 4
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 = 293.177995650666, Press = -0.367999742749089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7838.9817   -7838.9817   -7991.2232   -7991.2232    294.52146    294.52146    121266.23    121266.23   -201.06327   -201.06327 
   12000   -7836.6734   -7836.6734   -7987.1784   -7987.1784    291.16225    291.16225    121241.47    121241.47     138.1265     138.1265 
Loop time of 5.55691 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.548 ns/day, 1.544 hours/ns, 179.956 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2358     | 5.2358     | 5.2358     |   0.0 | 94.22
Neigh   | 0.038912   | 0.038912   | 0.038912   |   0.0 |  0.70
Comm    | 0.06016    | 0.06016    | 0.06016    |   0.0 |  1.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20239    | 0.20239    | 0.20239    |   0.0 |  3.64
Other   |            | 0.01965    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5664 ave 5664 max 5664 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:  241680 ave 241680 max 241680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241680
Ave neighs/atom = 60.42
Neighbor list builds = 4
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 = 293.23560865269, Press = -1.28410165743044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7836.6734   -7836.6734   -7987.1784   -7987.1784    291.16225    291.16225    121241.47    121241.47     138.1265     138.1265 
   13000   -7839.0787   -7839.0787   -7990.7511   -7990.7511    293.42053    293.42053    121260.36    121260.36    -216.1551    -216.1551 
Loop time of 7.12248 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.131 ns/day, 1.978 hours/ns, 140.400 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7374     | 6.7374     | 6.7374     |   0.0 | 94.59
Neigh   | 0.042147   | 0.042147   | 0.042147   |   0.0 |  0.59
Comm    | 0.080246   | 0.080246   | 0.080246   |   0.0 |  1.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24312    | 0.24312    | 0.24312    |   0.0 |  3.41
Other   |            | 0.01954    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5700 ave 5700 max 5700 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:  240796 ave 240796 max 240796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240796
Ave neighs/atom = 60.199
Neighbor list builds = 4
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 = 293.176275556505, Press = -1.74117705979439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7839.0787   -7839.0787   -7990.7511   -7990.7511    293.42053    293.42053    121260.36    121260.36    -216.1551    -216.1551 
   14000   -7843.6069   -7843.6069   -7994.8843   -7994.8843    292.65628    292.65628     121313.9     121313.9   -557.01165   -557.01165 
Loop time of 7.21542 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.974 ns/day, 2.004 hours/ns, 138.592 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7279     | 6.7279     | 6.7279     |   0.0 | 93.24
Neigh   | 0.051694   | 0.051694   | 0.051694   |   0.0 |  0.72
Comm    | 0.061278   | 0.061278   | 0.061278   |   0.0 |  0.85
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31444    | 0.31444    | 0.31444    |   0.0 |  4.36
Other   |            | 0.06003    |            |       |  0.83

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5746 ave 5746 max 5746 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:  241284 ave 241284 max 241284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241284
Ave neighs/atom = 60.321
Neighbor list builds = 3
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 = 293.08799693967, Press = 0.265056462386837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7843.6069   -7843.6069   -7994.8843   -7994.8843    292.65628    292.65628     121313.9     121313.9   -557.01165   -557.01165 
   15000   -7839.0677   -7839.0677   -7988.6957   -7988.6957    289.46541    289.46541    121242.99    121242.99   -11.130261   -11.130261 
Loop time of 6.60953 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.072 ns/day, 1.836 hours/ns, 151.297 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2372     | 6.2372     | 6.2372     |   0.0 | 94.37
Neigh   | 0.049476   | 0.049476   | 0.049476   |   0.0 |  0.75
Comm    | 0.039919   | 0.039919   | 0.039919   |   0.0 |  0.60
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24295    | 0.24295    | 0.24295    |   0.0 |  3.68
Other   |            | 0.03996    |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5667 ave 5667 max 5667 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:  241264 ave 241264 max 241264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241264
Ave neighs/atom = 60.316
Neighbor list builds = 4
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 = 293.06051876651, Press = 1.3444611911602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7839.0677   -7839.0677   -7988.6957   -7988.6957    289.46541    289.46541    121242.99    121242.99   -11.130261   -11.130261 
   16000    -7839.583    -7839.583   -7991.7869   -7991.7869    294.44885    294.44885    121086.98    121086.98    545.77998    545.77998 
Loop time of 6.15668 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.034 ns/day, 1.710 hours/ns, 162.425 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7812     | 5.7812     | 5.7812     |   0.0 | 93.90
Neigh   | 0.031303   | 0.031303   | 0.031303   |   0.0 |  0.51
Comm    | 0.059723   | 0.059723   | 0.059723   |   0.0 |  0.97
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26429    | 0.26429    | 0.26429    |   0.0 |  4.29
Other   |            | 0.02011    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5712 ave 5712 max 5712 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:  241390 ave 241390 max 241390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241390
Ave neighs/atom = 60.3475
Neighbor list builds = 3
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 = 293.070553273915, Press = 0.485332918451285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -7839.583    -7839.583   -7991.7869   -7991.7869    294.44885    294.44885    121086.98    121086.98    545.77998    545.77998 
   17000   -7841.7158   -7841.7158   -7991.8545   -7991.8545    290.45354    290.45354    121082.12    121082.12    705.34823    705.34823 
Loop time of 7.14327 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.095 ns/day, 1.984 hours/ns, 139.992 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6902     | 6.6902     | 6.6902     |   0.0 | 93.66
Neigh   | 0.030695   | 0.030695   | 0.030695   |   0.0 |  0.43
Comm    | 0.08983    | 0.08983    | 0.08983    |   0.0 |  1.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25288    | 0.25288    | 0.25288    |   0.0 |  3.54
Other   |            | 0.07962    |            |       |  1.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5723 ave 5723 max 5723 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:  240492 ave 240492 max 240492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240492
Ave neighs/atom = 60.123
Neighbor list builds = 3
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 = 293.156271158993, Press = -0.840758024810089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7841.7158   -7841.7158   -7991.8545   -7991.8545    290.45354    290.45354    121082.12    121082.12    705.34823    705.34823 
   18000    -7845.791    -7845.791   -7994.0127   -7994.0127    286.74502    286.74502    121071.35    121071.35    529.77935    529.77935 
Loop time of 6.0923 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.182 ns/day, 1.692 hours/ns, 164.141 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    | 5.7088     | 5.7088     | 5.7088     |   0.0 | 93.71
Neigh   | 0.061153   | 0.061153   | 0.061153   |   0.0 |  1.00
Comm    | 0.059343   | 0.059343   | 0.059343   |   0.0 |  0.97
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22352    | 0.22352    | 0.22352    |   0.0 |  3.67
Other   |            | 0.03944    |            |       |  0.65

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5744 ave 5744 max 5744 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:  241092 ave 241092 max 241092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241092
Ave neighs/atom = 60.273
Neighbor list builds = 4
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 = 293.020926355764, Press = -0.939259348365856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -7845.791    -7845.791   -7994.0127   -7994.0127    286.74502    286.74502    121071.35    121071.35    529.77935    529.77935 
   19000   -7841.0825   -7841.0825   -7992.2279   -7992.2279    292.40104    292.40104     121135.3     121135.3    356.68452    356.68452 
Loop time of 6.81698 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.674 ns/day, 1.894 hours/ns, 146.693 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4834     | 6.4834     | 6.4834     |   0.0 | 95.11
Neigh   | 0.041199   | 0.041199   | 0.041199   |   0.0 |  0.60
Comm    | 0.039822   | 0.039822   | 0.039822   |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23296    | 0.23296    | 0.23296    |   0.0 |  3.42
Other   |            | 0.01958    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5698 ave 5698 max 5698 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:  241294 ave 241294 max 241294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241294
Ave neighs/atom = 60.3235
Neighbor list builds = 4
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 = 293.035493883034, Press = -1.11855383407401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7841.0825   -7841.0825   -7992.2279   -7992.2279    292.40104    292.40104     121135.3     121135.3    356.68452    356.68452 
   20000   -7841.6322   -7841.6322   -7992.1742   -7992.1742    291.23375    291.23375    121158.06    121158.06    174.43531    174.43531 
Loop time of 6.32911 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.651 ns/day, 1.758 hours/ns, 158.000 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0211     | 6.0211     | 6.0211     |   0.0 | 95.13
Neigh   | 0.07885    | 0.07885    | 0.07885    |   0.0 |  1.25
Comm    | 0.040584   | 0.040584   | 0.040584   |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16879    | 0.16879    | 0.16879    |   0.0 |  2.67
Other   |            | 0.01972    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5741 ave 5741 max 5741 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:  241026 ave 241026 max 241026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241026
Ave neighs/atom = 60.2565
Neighbor list builds = 4
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 = 292.952026724512, Press = -0.660362170209723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7841.6322   -7841.6322   -7992.1742   -7992.1742    291.23375    291.23375    121158.06    121158.06    174.43531    174.43531 
   21000   -7838.6676   -7838.6676   -7989.8006   -7989.8006    292.37696    292.37696    121223.01    121223.01    18.078241    18.078241 
Loop time of 7.98607 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.819 ns/day, 2.218 hours/ns, 125.218 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5252     | 7.5252     | 7.5252     |   0.0 | 94.23
Neigh   | 0.04913    | 0.04913    | 0.04913    |   0.0 |  0.62
Comm    | 0.059819   | 0.059819   | 0.059819   |   0.0 |  0.75
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33228    | 0.33228    | 0.33228    |   0.0 |  4.16
Other   |            | 0.01961    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5691 ave 5691 max 5691 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:  241148 ave 241148 max 241148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241148
Ave neighs/atom = 60.287
Neighbor list builds = 3
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 = 292.949520730606, Press = -1.92788242539029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7838.6676   -7838.6676   -7989.8006   -7989.8006    292.37696    292.37696    121223.01    121223.01    18.078241    18.078241 
   22000   -7838.4804   -7838.4804   -7993.2062   -7993.2062    299.32755    299.32755    121308.89    121308.89   -586.22091   -586.22091 
Loop time of 7.94538 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.874 ns/day, 2.207 hours/ns, 125.859 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    | 7.6029     | 7.6029     | 7.6029     |   0.0 | 95.69
Neigh   | 0.081665   | 0.081665   | 0.081665   |   0.0 |  1.03
Comm    | 0.03883    | 0.03883    | 0.03883    |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20255    | 0.20255    | 0.20255    |   0.0 |  2.55
Other   |            | 0.01943    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5688 ave 5688 max 5688 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:  240308 ave 240308 max 240308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240308
Ave neighs/atom = 60.077
Neighbor list builds = 4
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 = 292.974619803805, Press = -2.44504018325273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7838.4804   -7838.4804   -7993.2062   -7993.2062    299.32755    299.32755    121308.89    121308.89   -586.22091   -586.22091 
   23000   -7840.5151   -7840.5151   -7992.6683   -7992.6683    294.35065    294.35065    121274.48    121274.48   -373.71421   -373.71421 
Loop time of 7.29212 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.848 ns/day, 2.026 hours/ns, 137.134 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8064     | 6.8064     | 6.8064     |   0.0 | 93.34
Neigh   | 0.061369   | 0.061369   | 0.061369   |   0.0 |  0.84
Comm    | 0.039863   | 0.039863   | 0.039863   |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32487    | 0.32487    | 0.32487    |   0.0 |  4.46
Other   |            | 0.05964    |            |       |  0.82

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5689 ave 5689 max 5689 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:  240950 ave 240950 max 240950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240950
Ave neighs/atom = 60.2375
Neighbor list builds = 4
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 = 293.054662626383, Press = -0.832063769809633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7840.5151   -7840.5151   -7992.6683   -7992.6683    294.35065    294.35065    121274.48    121274.48   -373.71421   -373.71421 
   24000   -7841.0612   -7841.0612   -7992.2496   -7992.2496    292.48428    292.48428    121328.04    121328.04   -657.43869   -657.43869 
Loop time of 7.69661 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.226 ns/day, 2.138 hours/ns, 129.927 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2779     | 7.2779     | 7.2779     |   0.0 | 94.56
Neigh   | 0.032437   | 0.032437   | 0.032437   |   0.0 |  0.42
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  1.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26647    | 0.26647    | 0.26647    |   0.0 |  3.46
Other   |            | 0.0197     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5736 ave 5736 max 5736 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:  241482 ave 241482 max 241482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 241482
Ave neighs/atom = 60.3705
Neighbor list builds = 3
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 = 293.060426214859, Press = -0.849589808524296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7841.0612   -7841.0612   -7992.2496   -7992.2496    292.48428    292.48428    121328.04    121328.04   -657.43869   -657.43869 
   25000   -7842.2202   -7842.2202   -7994.6329   -7994.6329    294.85281    294.85281    121220.77    121220.77   -296.57175   -296.57175 
Loop time of 7.84977 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.007 ns/day, 2.180 hours/ns, 127.392 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.426      | 7.426      | 7.426      |   0.0 | 94.60
Neigh   | 0.07973    | 0.07973    | 0.07973    |   0.0 |  1.02
Comm    | 0.12013    | 0.12013    | 0.12013    |   0.0 |  1.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20426    | 0.20426    | 0.20426    |   0.0 |  2.60
Other   |            | 0.01963    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5710 ave 5710 max 5710 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:  240980 ave 240980 max 240980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240980
Ave neighs/atom = 60.245
Neighbor list builds = 3
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
121211.591720364

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0