# 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 2.860195450484753*${_u_distance}
variable latticeconst_converted equal 2.860195450484753*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86019545048475
Lattice spacing in x,y,z = 2.8602 2.8602 2.8602
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.602 28.602 28.602)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.020426 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_002
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23398.4524481263    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23398.4524481263/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23398.4524481263/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23398.4524481263/(1*1*${_u_distance})
variable      V0_metal equal 23398.4524481263/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23398.4524481263*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23398.4524481263 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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8484.2564   -8484.2564   -8560.0037   -8560.0037       293.15       293.15    23398.452    23398.452    3457.8066    3457.8066 
    1000    -8414.147    -8414.147   -8492.0595   -8492.0595    301.52943    301.52943    23484.007    23484.007    423.50978    423.50978 
Loop time of 142.829 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.675 hours/ns, 7.001 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.49     | 142.49     | 142.49     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039687   | 0.039687   | 0.039687   |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28686    | 0.28686    | 0.28686    |   0.0 |  0.20
Other   |            | 0.01085    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8414.147    -8414.147   -8492.0595   -8492.0595    301.52943    301.52943    23484.007    23484.007    423.50978    423.50978 
    2000   -8409.0303   -8409.0303   -8486.1109   -8486.1109    298.30984    298.30984    23497.493    23497.493   -1183.5013   -1183.5013 
Loop time of 149.953 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.654 hours/ns, 6.669 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.62     | 149.62     | 149.62     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059833   | 0.059833   | 0.059833   |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22593    | 0.22593    | 0.22593    |   0.0 |  0.15
Other   |            | 0.05107    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8409.0303   -8409.0303   -8486.1109   -8486.1109    298.30984    298.30984    23497.493    23497.493   -1183.5013   -1183.5013 
    3000   -8414.7884   -8414.7884   -8490.1881   -8490.1881    291.80465    291.80465    23420.391    23420.391    4972.4054    4972.4054 
Loop time of 144.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.197 hours/ns, 6.910 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    | 144.4      | 144.4      | 144.4      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07968    | 0.07968    | 0.07968    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21652    | 0.21652    | 0.21652    |   0.0 |  0.15
Other   |            | 0.01094    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8414.7884   -8414.7884   -8490.1881   -8490.1881    291.80465    291.80465    23420.391    23420.391    4972.4054    4972.4054 
    4000   -8409.9355   -8409.9355   -8486.4618   -8486.4618    296.16501    296.16501     23511.04     23511.04   -1977.7654   -1977.7654 
Loop time of 124.653 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.626 hours/ns, 8.022 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.48     | 124.48     | 124.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0193     | 0.0193     | 0.0193     |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.144      | 0.144      | 0.144      |   0.0 |  0.12
Other   |            | 0.01083    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8409.9355   -8409.9355   -8486.4618   -8486.4618    296.16501    296.16501     23511.04     23511.04   -1977.7654   -1977.7654 
    5000   -8412.0407   -8412.0407    -8487.251    -8487.251    291.07131    291.07131    23483.281    23483.281   -263.74242   -263.74242 
Loop time of 128.591 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.672 ns/day, 35.720 hours/ns, 7.777 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.32     | 128.32     | 128.32     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019567   | 0.019567   | 0.019567   |   0.0 |  0.02
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18522    | 0.18522    | 0.18522    |   0.0 |  0.14
Other   |            | 0.071      |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.7980801339, Press = -1217.94171807551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8412.0407   -8412.0407    -8487.251    -8487.251    291.07131    291.07131    23483.281    23483.281   -263.74242   -263.74242 
    6000   -8412.6079   -8412.6079   -8486.8924   -8486.8924     287.4884     287.4884    23474.095    23474.095    1294.9376    1294.9376 
Loop time of 158.141 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.546 ns/day, 43.928 hours/ns, 6.323 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.9      | 157.9      | 157.9      |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039761   | 0.039761   | 0.039761   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1464     | 0.1464     | 0.1464     |   0.0 |  0.09
Other   |            | 0.05079    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 295.095281350243, Press = 4.45387328101343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8412.6079   -8412.6079   -8486.8924   -8486.8924     287.4884     287.4884    23474.095    23474.095    1294.9376    1294.9376 
    7000   -8410.5474   -8410.5474   -8486.2251   -8486.2251    292.88061    292.88061    23519.646    23519.646   -3088.8563   -3088.8563 
Loop time of 136.012 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.635 ns/day, 37.781 hours/ns, 7.352 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.81     | 135.81     | 135.81     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064075   | 0.064075   | 0.064075   |   0.0 |  0.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12766    | 0.12766    | 0.12766    |   0.0 |  0.09
Other   |            | 0.01073    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.722487683326, Press = -49.2140880014576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8410.5474   -8410.5474   -8486.2251   -8486.2251    292.88061    292.88061    23519.646    23519.646   -3088.8563   -3088.8563 
    8000   -8413.6989   -8413.6989   -8486.3351   -8486.3351    281.10964    281.10964    23473.409    23473.409    679.05378    679.05378 
Loop time of 133.207 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.649 ns/day, 37.002 hours/ns, 7.507 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.94     | 132.94     | 132.94     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03948    | 0.03948    | 0.03948    |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19789    | 0.19789    | 0.19789    |   0.0 |  0.15
Other   |            | 0.03093    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  115998 ave 115998 max 115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.311535965243, Press = -13.8954932696514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8413.6989   -8413.6989   -8486.3351   -8486.3351    281.10964    281.10964    23473.409    23473.409    679.05378    679.05378 
    9000   -8413.9067   -8413.9067   -8488.0162   -8488.0162    286.81135    286.81135     23494.39     23494.39   -376.76669   -376.76669 
Loop time of 126.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.682 ns/day, 35.195 hours/ns, 7.893 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.51     | 126.51     | 126.51     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019411   | 0.019411   | 0.019411   |   0.0 |  0.02
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.15794    | 0.15794    | 0.15794    |   0.0 |  0.12
Other   |            | 0.01092    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.267251853749, Press = -4.57938933914406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8413.9067   -8413.9067   -8488.0162   -8488.0162    286.81135    286.81135     23494.39     23494.39   -376.76669   -376.76669 
   10000   -8409.8186   -8409.8186   -8486.8967   -8486.8967    298.30024    298.30024    23485.767    23485.767   -465.21509   -465.21509 
Loop time of 114.573 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.754 ns/day, 31.826 hours/ns, 8.728 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.29     | 114.29     | 114.29     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059838   | 0.059838   | 0.059838   |   0.0 |  0.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.20843    | 0.20843    | 0.20843    |   0.0 |  0.18
Other   |            | 0.01086    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.770577316602, Press = -11.3597870496978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8409.8186   -8409.8186   -8486.8967   -8486.8967    298.30024    298.30024    23485.767    23485.767   -465.21509   -465.21509 
   11000   -8414.1262   -8414.1262   -8487.6927   -8487.6927    284.71007    284.71007    23483.772    23483.772     86.02418     86.02418 
Loop time of 93.3943 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.925 ns/day, 25.943 hours/ns, 10.707 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.216     | 93.216     | 93.216     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039528   | 0.039528   | 0.039528   |   0.0 |  0.04
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.12824    | 0.12824    | 0.12824    |   0.0 |  0.14
Other   |            | 0.01082    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.583172343956, Press = -5.37615912385481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8414.1262   -8414.1262   -8487.6927   -8487.6927    284.71007    284.71007    23483.772    23483.772     86.02418     86.02418 
   12000   -8409.1721   -8409.1721    -8485.324    -8485.324    294.71584    294.71584     23513.18     23513.18   -2089.7012   -2089.7012 
Loop time of 95.3022 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.907 ns/day, 26.473 hours/ns, 10.493 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.112     | 95.112     | 95.112     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069649   | 0.069649   | 0.069649   |   0.0 |  0.07
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.10902    | 0.10902    | 0.10902    |   0.0 |  0.11
Other   |            | 0.01097    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.849813490903, Press = -10.0163245382427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8409.1721   -8409.1721    -8485.324    -8485.324    294.71584    294.71584     23513.18     23513.18   -2089.7012   -2089.7012 
   13000   -8412.1321   -8412.1321   -8487.8476   -8487.8476    293.02675    293.02675    23449.409    23449.409    3199.0605    3199.0605 
Loop time of 91.6227 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.943 ns/day, 25.451 hours/ns, 10.914 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.484     | 91.484     | 91.484     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019382   | 0.019382   | 0.019382   |   0.0 |  0.02
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.10838    | 0.10838    | 0.10838    |   0.0 |  0.12
Other   |            | 0.01088    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.746535949116, Press = -6.70345744174517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8412.1321   -8412.1321   -8487.8476   -8487.8476    293.02675    293.02675    23449.409    23449.409    3199.0605    3199.0605 
   14000   -8411.0071   -8411.0071   -8487.2157   -8487.2157    294.93501    294.93501    23520.957    23520.957   -2934.2294   -2934.2294 
Loop time of 98.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.361 hours/ns, 10.152 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.308     | 98.308     | 98.308     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019327   | 0.019327   | 0.019327   |   0.0 |  0.02
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.11967    | 0.11967    | 0.11967    |   0.0 |  0.12
Other   |            | 0.05079    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.453939391059, Press = -4.63554823615292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8411.0071   -8411.0071   -8487.2157   -8487.2157    294.93501    294.93501    23520.957    23520.957   -2934.2294   -2934.2294 
   15000   -8412.0175   -8412.0175   -8486.1745   -8486.1745    286.99542    286.99542    23485.765    23485.765   -74.209688   -74.209688 
Loop time of 95.7401 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.594 hours/ns, 10.445 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.601     | 95.601     | 95.601     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019305   | 0.019305   | 0.019305   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10863    | 0.10863    | 0.10863    |   0.0 |  0.11
Other   |            | 0.01075    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.295116215436, Press = -7.16760375089077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8412.0175   -8412.0175   -8486.1745   -8486.1745    286.99542    286.99542    23485.765    23485.765   -74.209688   -74.209688 
   16000   -8409.8684   -8409.8684   -8486.0282   -8486.0282    294.74601    294.74601    23460.597    23460.597    2541.3902    2541.3902 
Loop time of 115.579 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.748 ns/day, 32.105 hours/ns, 8.652 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.44     | 115.44     | 115.44     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019745   | 0.019745   | 0.019745   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10834    | 0.10834    | 0.10834    |   0.0 |  0.09
Other   |            | 0.01068    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.308301249916, Press = -2.7751192612589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8409.8684   -8409.8684   -8486.0282   -8486.0282    294.74601    294.74601    23460.597    23460.597    2541.3902    2541.3902 
   17000   -8411.0708   -8411.0708   -8487.4799   -8487.4799     295.7112     295.7112    23507.169    23507.169   -909.26111   -909.26111 
Loop time of 187.471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.461 ns/day, 52.075 hours/ns, 5.334 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.16     | 187.16     | 187.16     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040087   | 0.040087   | 0.040087   |   0.0 |  0.02
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22361    | 0.22361    | 0.22361    |   0.0 |  0.12
Other   |            | 0.05086    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.305354242411, Press = -2.89762142074185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8411.0708   -8411.0708   -8487.4799   -8487.4799     295.7112     295.7112    23507.169    23507.169   -909.26111   -909.26111 
   18000   -8413.1783   -8413.1783   -8488.9845   -8488.9845    293.37755    293.37755    23478.672    23478.672    520.94807    520.94807 
Loop time of 178.09 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.485 ns/day, 49.470 hours/ns, 5.615 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.72     | 177.72     | 177.72     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019894   | 0.019894   | 0.019894   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.27856    | 0.27856    | 0.27856    |   0.0 |  0.16
Other   |            | 0.07097    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.4822071994, Press = -8.51178158903189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8413.1783   -8413.1783   -8488.9845   -8488.9845    293.37755    293.37755    23478.672    23478.672    520.94807    520.94807 
   19000   -8408.4612   -8408.4612   -8487.3916   -8487.3916    305.46847    305.46847    23484.618    23484.618    200.78662    200.78662 
Loop time of 155.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.557 ns/day, 43.067 hours/ns, 6.450 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.74     | 154.74     | 154.74     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040045   | 0.040045   | 0.040045   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24688    | 0.24688    | 0.24688    |   0.0 |  0.16
Other   |            | 0.01097    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.589368512967, Press = 4.87632304771197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8408.4612   -8408.4612   -8487.3916   -8487.3916    305.46847    305.46847    23484.618    23484.618    200.78662    200.78662 
   20000   -8414.2611   -8414.2611   -8489.8246   -8489.8246    292.43853    292.43853    23506.215    23506.215   -1506.2102   -1506.2102 
Loop time of 140.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.614 ns/day, 39.082 hours/ns, 7.108 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    | 140.44     | 140.44     | 140.44     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020092   | 0.020092   | 0.020092   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20622    | 0.20622    | 0.20622    |   0.0 |  0.15
Other   |            | 0.03091    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.606166406576, Press = -5.89967706575255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8414.2611   -8414.2611   -8489.8246   -8489.8246    292.43853    292.43853    23506.215    23506.215   -1506.2102   -1506.2102 
   21000   -8410.3804   -8410.3804   -8486.5889   -8486.5889    294.93499    294.93499    23478.576    23478.576    575.60058    575.60058 
Loop time of 102.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.562 hours/ns, 9.725 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.58     | 102.58     | 102.58     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019821   | 0.019821   | 0.019821   |   0.0 |  0.02
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18789    | 0.18789    | 0.18789    |   0.0 |  0.18
Other   |            | 0.03095    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.606979518184, Press = -1.76618918300432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8410.3804   -8410.3804   -8486.5889   -8486.5889    294.93499    294.93499    23478.576    23478.576    575.60058    575.60058 
   22000   -8410.1585   -8410.1585    -8487.302    -8487.302    298.55323    298.55323    23490.238    23490.238   -288.27108   -288.27108 
Loop time of 115.954 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.745 ns/day, 32.210 hours/ns, 8.624 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.77     | 115.77     | 115.77     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040052   | 0.040052   | 0.040052   |   0.0 |  0.03
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10886    | 0.10886    | 0.10886    |   0.0 |  0.09
Other   |            | 0.03097    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.563114683851, Press = -1.70212390820391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8410.1585   -8410.1585    -8487.302    -8487.302    298.55323    298.55323    23490.238    23490.238   -288.27108   -288.27108 
   23000   -8414.0303   -8414.0303   -8487.7882   -8487.7882    285.45059    285.45059    23481.622    23481.622    316.24013    316.24013 
Loop time of 118.256 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.731 ns/day, 32.849 hours/ns, 8.456 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.98     | 117.98     | 117.98     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01991    | 0.01991    | 0.01991    |   0.0 |  0.02
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24967    | 0.24967    | 0.24967    |   0.0 |  0.21
Other   |            | 0.01096    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.573390716103, Press = -4.12077905335732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8414.0303   -8414.0303   -8487.7882   -8487.7882    285.45059    285.45059    23481.622    23481.622    316.24013    316.24013 
   24000   -8413.1177   -8413.1177   -8487.3921   -8487.3921    287.44954    287.44954     23485.01     23485.01    280.09468    280.09468 
Loop time of 171.094 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.505 ns/day, 47.526 hours/ns, 5.845 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.8      | 170.8      | 170.8      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040027   | 0.040027   | 0.040027   |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22532    | 0.22532    | 0.22532    |   0.0 |  0.13
Other   |            | 0.03081    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.463953422296, Press = -2.95227872244457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8413.1177   -8413.1177   -8487.3921   -8487.3921    287.44954    287.44954     23485.01     23485.01    280.09468    280.09468 
   25000    -8413.736    -8413.736   -8488.9985   -8488.9985    291.27346    291.27346    23496.492    23496.492   -591.62961   -591.62961 
Loop time of 184.405 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.469 ns/day, 51.224 hours/ns, 5.423 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.13     | 184.13     | 184.13     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020531   | 0.020531   | 0.020531   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22531    | 0.22531    | 0.22531    |   0.0 |  0.12
Other   |            | 0.03077    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.399781302727, Press = -0.303517594183532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -8413.736    -8413.736   -8488.9985   -8488.9985    291.27346    291.27346    23496.492    23496.492   -591.62961   -591.62961 
   26000   -8405.1051   -8405.1051   -8483.9171   -8483.9171    305.01075    305.01075    23469.552    23469.552    1843.8942    1843.8942 
Loop time of 154.645 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.559 ns/day, 42.957 hours/ns, 6.466 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.29     | 154.29     | 154.29     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080173   | 0.080173   | 0.080173   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22453    | 0.22453    | 0.22453    |   0.0 |  0.15
Other   |            | 0.05098    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.443344574947, Press = -5.27512512534441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8405.1051   -8405.1051   -8483.9171   -8483.9171    305.01075    305.01075    23469.552    23469.552    1843.8942    1843.8942 
   27000   -8412.7977   -8412.7977   -8489.4499   -8489.4499    296.65216    296.65216    23484.612    23484.612    209.56927    209.56927 
Loop time of 149.911 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.642 hours/ns, 6.671 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.48     | 149.48     | 149.48     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051644   | 0.051644   | 0.051644   |   0.0 |  0.03
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.00
Modify  | 0.32477    | 0.32477    | 0.32477    |   0.0 |  0.22
Other   |            | 0.05089    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.514518608161, Press = 2.47363368046699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8412.7977   -8412.7977   -8489.4499   -8489.4499    296.65216    296.65216    23484.612    23484.612    209.56927    209.56927 
   28000   -8411.1698   -8411.1698   -8487.9606   -8487.9606    297.18817    297.18817    23487.075    23487.075   -372.80692   -372.80692 
Loop time of 141.78 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.609 ns/day, 39.383 hours/ns, 7.053 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.5      | 141.5      | 141.5      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060044   | 0.060044   | 0.060044   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18455    | 0.18455    | 0.18455    |   0.0 |  0.13
Other   |            | 0.03086    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.543276913602, Press = -3.96600811600729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8411.1698   -8411.1698   -8487.9606   -8487.9606    297.18817    297.18817    23487.075    23487.075   -372.80692   -372.80692 
   29000   -8413.9325   -8413.9325   -8487.5387   -8487.5387    284.86384    284.86384    23472.474    23472.474    377.98456    377.98456 
Loop time of 117.081 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.738 ns/day, 32.523 hours/ns, 8.541 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.87     | 116.87     | 116.87     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039871   | 0.039871   | 0.039871   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16551    | 0.16551    | 0.16551    |   0.0 |  0.14
Other   |            | 0.01085    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.467821989183, Press = -1.12845156930395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8413.9325   -8413.9325   -8487.5387   -8487.5387    284.86384    284.86384    23472.474    23472.474    377.98456    377.98456 
   30000   -8412.9272   -8412.9272   -8489.1069   -8489.1069    294.82315    294.82315    23496.434    23496.434   -1364.5013   -1364.5013 
Loop time of 118.775 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.727 ns/day, 32.993 hours/ns, 8.419 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.62     | 118.62     | 118.62     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019718   | 0.019718   | 0.019718   |   0.0 |  0.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12492    | 0.12492    | 0.12492    |   0.0 |  0.11
Other   |            | 0.01085    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.427346316029, Press = -2.15327994110208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8412.9272   -8412.9272   -8489.1069   -8489.1069    294.82315    294.82315    23496.434    23496.434   -1364.5013   -1364.5013 
   31000   -8410.7509   -8410.7509   -8487.7253   -8487.7253    297.89907    297.89907    23463.184    23463.184    1916.7401    1916.7401 
Loop time of 124.993 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.720 hours/ns, 8.000 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.84     | 124.84     | 124.84     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019456   | 0.019456   | 0.019456   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12457    | 0.12457    | 0.12457    |   0.0 |  0.10
Other   |            | 0.01064    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.301071250959, Press = -1.67538713025387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8410.7509   -8410.7509   -8487.7253   -8487.7253    297.89907    297.89907    23463.184    23463.184    1916.7401    1916.7401 
   32000   -8414.5784   -8414.5784   -8488.9337   -8488.9337     287.7626     287.7626    23510.586    23510.586   -2167.0986   -2167.0986 
Loop time of 121.694 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.710 ns/day, 33.804 hours/ns, 8.217 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.5      | 121.5      | 121.5      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039481   | 0.039481   | 0.039481   |   0.0 |  0.03
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.12519    | 0.12519    | 0.12519    |   0.0 |  0.10
Other   |            | 0.0309     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.256988412876, Press = -1.53639360484879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8414.5784   -8414.5784   -8488.9337   -8488.9337     287.7626     287.7626    23510.586    23510.586   -2167.0986   -2167.0986 
   33000   -8410.4082   -8410.4082   -8486.7867   -8486.7867    295.59257    295.59257    23447.269    23447.269    3150.0232    3150.0232 
Loop time of 115.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.745 ns/day, 32.204 hours/ns, 8.626 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.79     | 115.79     | 115.79     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019574   | 0.019574   | 0.019574   |   0.0 |  0.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11556    | 0.11556    | 0.11556    |   0.0 |  0.10
Other   |            | 0.01079    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.216979164205, Press = -4.23579016434896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8410.4082   -8410.4082   -8486.7867   -8486.7867    295.59257    295.59257    23447.269    23447.269    3150.0232    3150.0232 
   34000   -8412.8539   -8412.8539   -8488.0958   -8488.0958    291.19384    291.19384    23492.494    23492.494     -694.387     -694.387 
Loop time of 139.785 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.618 ns/day, 38.829 hours/ns, 7.154 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    | 139.53     | 139.53     | 139.53     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019843   | 0.019843   | 0.019843   |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16686    | 0.16686    | 0.16686    |   0.0 |  0.12
Other   |            | 0.07077    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.254015746115, Press = 0.214924844743857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8412.8539   -8412.8539   -8488.0958   -8488.0958    291.19384    291.19384    23492.494    23492.494     -694.387     -694.387 
   35000   -8409.5278   -8409.5278   -8486.7557   -8486.7557    298.87992    298.87992    23491.926    23491.926   -453.13519   -453.13519 
Loop time of 133.118 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.649 ns/day, 36.977 hours/ns, 7.512 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.82     | 132.82     | 132.82     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099697   | 0.099697   | 0.099697   |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.18642    | 0.18642    | 0.18642    |   0.0 |  0.14
Other   |            | 0.01086    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.295207161179, Press = -2.96626900761263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8409.5278   -8409.5278   -8486.7557   -8486.7557    298.87992    298.87992    23491.926    23491.926   -453.13519   -453.13519 
   36000   -8411.2686   -8411.2686   -8488.0784   -8488.0784    297.26176    297.26176    23464.367    23464.367    1965.9629    1965.9629 
Loop time of 130.252 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.663 ns/day, 36.181 hours/ns, 7.677 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    | 130.01     | 130.01     | 130.01     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059709   | 0.059709   | 0.059709   |   0.0 |  0.05
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16705    | 0.16705    | 0.16705    |   0.0 |  0.13
Other   |            | 0.01075    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23486.1678436084

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0