# 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 4.2905998453497896*${_u_distance}
variable latticeconst_converted equal 4.2905998453497896*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.29059984534979
Lattice spacing in x,y,z = 4.2906 4.2906 4.2906
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.906 42.906 42.906)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000301123 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 78986.7124724339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 78986.7124724339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 78986.7124724339 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.57778
  ghost atom cutoff = 7.57778
  binsize = 3.78889, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.57778
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2137.0849   -2137.0849   -2218.0001   -2218.0001       313.15       313.15    78986.712    78986.712    1094.1955    1094.1955 
    1000   -2066.2963   -2066.2963   -2145.9206   -2145.9206    308.15421    308.15421    83688.046    83688.046    -171.3577    -171.3577 
Loop time of 5.01061 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.243 ns/day, 1.392 hours/ns, 199.577 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6408     | 4.6408     | 4.6408     |   0.0 | 92.62
Neigh   | 0.087798   | 0.087798   | 0.087798   |   0.0 |  1.75
Comm    | 0.039404   | 0.039404   | 0.039404   |   0.0 |  0.79
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22289    | 0.22289    | 0.22289    |   0.0 |  4.45
Other   |            | 0.01966    |            |       |  0.39

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:  96774 ave 96774 max 96774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96774
Ave neighs/atom = 48.387
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2066.2963   -2066.2963   -2145.9206   -2145.9206    308.15421    308.15421    83688.046    83688.046    -171.3577    -171.3577 
    2000   -2065.5636   -2065.5636   -2143.3871   -2143.3871    301.18495    301.18495    83601.904    83601.904   -89.339735   -89.339735 
Loop time of 5.27292 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.386 ns/day, 1.465 hours/ns, 189.648 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.819      | 4.819      | 4.819      |   0.0 | 91.39
Neigh   | 0.12765    | 0.12765    | 0.12765    |   0.0 |  2.42
Comm    | 0.12961    | 0.12961    | 0.12961    |   0.0 |  2.46
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16665    | 0.16665    | 0.16665    |   0.0 |  3.16
Other   |            | 0.02996    |            |       |  0.57

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:  97558 ave 97558 max 97558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97558
Ave neighs/atom = 48.779
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2065.5636   -2065.5636   -2143.3871   -2143.3871    301.18495    301.18495    83601.904    83601.904   -89.339735   -89.339735 
    3000   -2063.6805   -2063.6805   -2145.7539   -2145.7539    317.63235    317.63235    83646.384    83646.384   -103.27368   -103.27368 
Loop time of 6.1284 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.098 ns/day, 1.702 hours/ns, 163.175 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6478     | 5.6478     | 5.6478     |   0.0 | 92.16
Neigh   | 0.10731    | 0.10731    | 0.10731    |   0.0 |  1.75
Comm    | 0.019101   | 0.019101   | 0.019101   |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30449    | 0.30449    | 0.30449    |   0.0 |  4.97
Other   |            | 0.04964    |            |       |  0.81

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:  97332 ave 97332 max 97332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97332
Ave neighs/atom = 48.666
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2063.6805   -2063.6805   -2145.7539   -2145.7539    317.63235    317.63235    83646.384    83646.384   -103.27368   -103.27368 
    4000   -2064.6588   -2064.6588   -2146.4289   -2146.4289    316.45872    316.45872    83280.975    83280.975    200.85998    200.85998 
Loop time of 5.58294 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.476 ns/day, 1.551 hours/ns, 179.117 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1847     | 5.1847     | 5.1847     |   0.0 | 92.87
Neigh   | 0.18563    | 0.18563    | 0.18563    |   0.0 |  3.32
Comm    | 0.039539   | 0.039539   | 0.039539   |   0.0 |  0.71
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.16312    | 0.16312    | 0.16312    |   0.0 |  2.92
Other   |            | 0.009902   |            |       |  0.18

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:  97952 ave 97952 max 97952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97952
Ave neighs/atom = 48.976
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2064.6588   -2064.6588   -2146.4289   -2146.4289    316.45872    316.45872    83280.975    83280.975    200.85998    200.85998 
    5000   -2063.1167   -2063.1167    -2145.758    -2145.758    319.83041    319.83041    83636.437    83636.437   -42.032351   -42.032351 
Loop time of 5.93875 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.549 ns/day, 1.650 hours/ns, 168.386 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    | 5.3545     | 5.3545     | 5.3545     |   0.0 | 90.16
Neigh   | 0.23104    | 0.23104    | 0.23104    |   0.0 |  3.89
Comm    | 0.059761   | 0.059761   | 0.059761   |   0.0 |  1.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26352    | 0.26352    | 0.26352    |   0.0 |  4.44
Other   |            | 0.02995    |            |       |  0.50

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:  97248 ave 97248 max 97248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97248
Ave neighs/atom = 48.624
Neighbor list builds = 14
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 = 315.987792339074, Press = 72.6292383669668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2063.1167   -2063.1167    -2145.758    -2145.758    319.83041    319.83041    83636.437    83636.437   -42.032351   -42.032351 
    6000   -2066.4824   -2066.4824   -2147.2222   -2147.2222    312.47139    312.47139    83607.798    83607.798   -41.191692   -41.191692 
Loop time of 5.75789 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.005 ns/day, 1.599 hours/ns, 173.675 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2847     | 5.2847     | 5.2847     |   0.0 | 91.78
Neigh   | 0.16627    | 0.16627    | 0.16627    |   0.0 |  2.89
Comm    | 0.059448   | 0.059448   | 0.059448   |   0.0 |  1.03
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2376     | 0.2376     | 0.2376     |   0.0 |  4.13
Other   |            | 0.00987    |            |       |  0.17

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:  96934 ave 96934 max 96934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96934
Ave neighs/atom = 48.467
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.564324065265, Press = -26.3356072909354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2066.4824   -2066.4824   -2147.2222   -2147.2222    312.47139    312.47139    83607.798    83607.798   -41.191692   -41.191692 
    7000   -2062.9347   -2062.9347   -2145.2594   -2145.2594    318.60517    318.60517    83297.275    83297.275    295.52734    295.52734 
Loop time of 6.46602 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.362 ns/day, 1.796 hours/ns, 154.655 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1168     | 6.1168     | 6.1168     |   0.0 | 94.60
Neigh   | 0.11195    | 0.11195    | 0.11195    |   0.0 |  1.73
Comm    | 0.01969    | 0.01969    | 0.01969    |   0.0 |  0.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2074     | 0.2074     | 0.2074     |   0.0 |  3.21
Other   |            | 0.01016    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2939 ave 2939 max 2939 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:  97918 ave 97918 max 97918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97918
Ave neighs/atom = 48.959
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.229258885957, Press = -1.75498655097305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2062.9347   -2062.9347   -2145.2594   -2145.2594    318.60517    318.60517    83297.275    83297.275    295.52734    295.52734 
    8000   -2065.1084   -2065.1084   -2147.2149   -2147.2149    317.76072    317.76072    83872.293    83872.293    -348.3538    -348.3538 
Loop time of 6.28451 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.748 ns/day, 1.746 hours/ns, 159.121 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7323     | 5.7323     | 5.7323     |   0.0 | 91.21
Neigh   | 0.1641     | 0.1641     | 0.1641     |   0.0 |  2.61
Comm    | 0.079442   | 0.079442   | 0.079442   |   0.0 |  1.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.25869    | 0.25869    | 0.25869    |   0.0 |  4.12
Other   |            | 0.04995    |            |       |  0.79

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:  97222 ave 97222 max 97222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97222
Ave neighs/atom = 48.611
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.066430990186, Press = -3.96212202395754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2065.1084   -2065.1084   -2147.2149   -2147.2149    317.76072    317.76072    83872.293    83872.293    -348.3538    -348.3538 
    9000   -2062.1865   -2062.1865    -2145.292    -2145.292    321.62686    321.62686    83264.223    83264.223     351.3108     351.3108 
Loop time of 6.36457 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.575 ns/day, 1.768 hours/ns, 157.120 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7562     | 5.7562     | 5.7562     |   0.0 | 90.44
Neigh   | 0.15154    | 0.15154    | 0.15154    |   0.0 |  2.38
Comm    | 0.13958    | 0.13958    | 0.13958    |   0.0 |  2.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28735    | 0.28735    | 0.28735    |   0.0 |  4.51
Other   |            | 0.02988    |            |       |  0.47

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:  97540 ave 97540 max 97540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97540
Ave neighs/atom = 48.77
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.454986235268, Press = -2.51753602386451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2062.1865   -2062.1865    -2145.292    -2145.292    321.62686    321.62686    83264.223    83264.223     351.3108     351.3108 
   10000   -2065.9459   -2065.9459   -2147.7409   -2147.7409    316.55517    316.55517    83760.252    83760.252   -202.73841   -202.73841 
Loop time of 6.46191 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.371 ns/day, 1.795 hours/ns, 154.753 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9377     | 5.9377     | 5.9377     |   0.0 | 91.89
Neigh   | 0.13306    | 0.13306    | 0.13306    |   0.0 |  2.06
Comm    | 0.059613   | 0.059613   | 0.059613   |   0.0 |  0.92
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30167    | 0.30167    | 0.30167    |   0.0 |  4.67
Other   |            | 0.02986    |            |       |  0.46

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:  97272 ave 97272 max 97272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97272
Ave neighs/atom = 48.636
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.347569355179, Press = 0.965473928429723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2065.9459   -2065.9459   -2147.7409   -2147.7409    316.55517    316.55517    83760.252    83760.252   -202.73841   -202.73841 
   11000   -2067.3905   -2067.3905   -2145.2159   -2145.2159    301.19214    301.19214     83398.28     83398.28    63.044896    63.044896 
Loop time of 6.44014 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.416 ns/day, 1.789 hours/ns, 155.276 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.997      | 5.997      | 5.997      |   0.0 | 93.12
Neigh   | 0.10681    | 0.10681    | 0.10681    |   0.0 |  1.66
Comm    | 0.019599   | 0.019599   | 0.019599   |   0.0 |  0.30
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28667    | 0.28667    | 0.28667    |   0.0 |  4.45
Other   |            | 0.02999    |            |       |  0.47

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:  97434 ave 97434 max 97434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97434
Ave neighs/atom = 48.717
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.049433187434, Press = -2.05387050344247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2067.3905   -2067.3905   -2145.2159   -2145.2159    301.19214    301.19214     83398.28     83398.28    63.044896    63.044896 
   12000   -2069.3156   -2069.3156   -2147.2253   -2147.2253    301.51859    301.51859    83433.467    83433.467    36.942953    36.942953 
Loop time of 6.38914 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.523 ns/day, 1.775 hours/ns, 156.516 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8868     | 5.8868     | 5.8868     |   0.0 | 92.14
Neigh   | 0.14742    | 0.14742    | 0.14742    |   0.0 |  2.31
Comm    | 0.01935    | 0.01935    | 0.01935    |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32571    | 0.32571    | 0.32571    |   0.0 |  5.10
Other   |            | 0.00985    |            |       |  0.15

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:  98118 ave 98118 max 98118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98118
Ave neighs/atom = 49.059
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.94100794832, Press = 0.683494645729278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2069.3156   -2069.3156   -2147.2253   -2147.2253    301.51859    301.51859    83433.467    83433.467    36.942953    36.942953 
   13000   -2066.5551   -2066.5551   -2146.2292   -2146.2292    308.34716    308.34716    83620.121    83620.121   -139.11217   -139.11217 
Loop time of 5.77071 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.972 ns/day, 1.603 hours/ns, 173.289 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    | 5.3492     | 5.3492     | 5.3492     |   0.0 | 92.70
Neigh   | 0.14713    | 0.14713    | 0.14713    |   0.0 |  2.55
Comm    | 0.059198   | 0.059198   | 0.059198   |   0.0 |  1.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20541    | 0.20541    | 0.20541    |   0.0 |  3.56
Other   |            | 0.009723   |            |       |  0.17

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:  97136 ave 97136 max 97136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97136
Ave neighs/atom = 48.568
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.921801924097, Press = -3.30146639052737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2066.5551   -2066.5551   -2146.2292   -2146.2292    308.34716    308.34716    83620.121    83620.121   -139.11217   -139.11217 
   14000   -2063.9757   -2063.9757   -2146.1761   -2146.1761    318.12379    318.12379    83301.068    83301.068    199.66248    199.66248 
Loop time of 6.13073 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.093 ns/day, 1.703 hours/ns, 163.113 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6732     | 5.6732     | 5.6732     |   0.0 | 92.54
Neigh   | 0.14033    | 0.14033    | 0.14033    |   0.0 |  2.29
Comm    | 0.019805   | 0.019805   | 0.019805   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28747    | 0.28747    | 0.28747    |   0.0 |  4.69
Other   |            | 0.009943   |            |       |  0.16

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:  97790 ave 97790 max 97790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97790
Ave neighs/atom = 48.895
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.977800633942, Press = -0.520422025252413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2063.9757   -2063.9757   -2146.1761   -2146.1761    318.12379    318.12379    83301.068    83301.068    199.66248    199.66248 
   15000   -2062.3683   -2062.3683   -2143.4235   -2143.4235     313.6919     313.6919    83839.519    83839.519   -240.06555   -240.06555 
Loop time of 5.98 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.448 ns/day, 1.661 hours/ns, 167.224 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5374     | 5.5374     | 5.5374     |   0.0 | 92.60
Neigh   | 0.14692    | 0.14692    | 0.14692    |   0.0 |  2.46
Comm    | 0.079217   | 0.079217   | 0.079217   |   0.0 |  1.32
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20688    | 0.20688    | 0.20688    |   0.0 |  3.46
Other   |            | 0.009529   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2939 ave 2939 max 2939 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:  97184 ave 97184 max 97184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97184
Ave neighs/atom = 48.592
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.121755300125, Press = -0.92243607065199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2062.3683   -2062.3683   -2143.4235   -2143.4235     313.6919     313.6919    83839.519    83839.519   -240.06555   -240.06555 
   16000   -2069.7795   -2069.7795   -2148.1998   -2148.1998    303.49476    303.49476    83355.545    83355.545    28.237094    28.237094 
Loop time of 5.65516 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.278 ns/day, 1.571 hours/ns, 176.830 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2719     | 5.2719     | 5.2719     |   0.0 | 93.22
Neigh   | 0.10665    | 0.10665    | 0.10665    |   0.0 |  1.89
Comm    | 0.059422   | 0.059422   | 0.059422   |   0.0 |  1.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20728    | 0.20728    | 0.20728    |   0.0 |  3.67
Other   |            | 0.009912   |            |       |  0.18

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:  97788 ave 97788 max 97788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97788
Ave neighs/atom = 48.894
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018374428101, Press = -0.429230793852847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2069.7795   -2069.7795   -2148.1998   -2148.1998    303.49476    303.49476    83355.545    83355.545    28.237094    28.237094 
   17000   -2064.0197   -2064.0197   -2144.3697   -2144.3697    310.96255    310.96255    83385.448    83385.448    128.12227    128.12227 
Loop time of 6.35173 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.603 ns/day, 1.764 hours/ns, 157.437 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8818     | 5.8818     | 5.8818     |   0.0 | 92.60
Neigh   | 0.16231    | 0.16231    | 0.16231    |   0.0 |  2.56
Comm    | 0.059622   | 0.059622   | 0.059622   |   0.0 |  0.94
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19798    | 0.19798    | 0.19798    |   0.0 |  3.12
Other   |            | 0.05001    |            |       |  0.79

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:  97504 ave 97504 max 97504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97504
Ave neighs/atom = 48.752
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.936299411262, Press = -0.392899607539958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2064.0197   -2064.0197   -2144.3697   -2144.3697    310.96255    310.96255    83385.448    83385.448    128.12227    128.12227 
   18000   -2067.3183   -2067.3183   -2148.2521   -2148.2521    313.22212    313.22212    83745.343    83745.343   -241.05924   -241.05924 
Loop time of 6.05275 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.275 ns/day, 1.681 hours/ns, 165.214 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.491      | 5.491      | 5.491      |   0.0 | 90.72
Neigh   | 0.20605    | 0.20605    | 0.20605    |   0.0 |  3.40
Comm    | 0.079413   | 0.079413   | 0.079413   |   0.0 |  1.31
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26657    | 0.26657    | 0.26657    |   0.0 |  4.40
Other   |            | 0.009726   |            |       |  0.16

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:  97480 ave 97480 max 97480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97480
Ave neighs/atom = 48.74
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.890338659287, Press = -0.7127352692984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2067.3183   -2067.3183   -2148.2521   -2148.2521    313.22212    313.22212    83745.343    83745.343   -241.05924   -241.05924 
   19000   -2062.4977   -2062.4977   -2144.5086   -2144.5086    317.39083    317.39083    83354.763    83354.763    206.74886    206.74886 
Loop time of 5.37707 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.068 ns/day, 1.494 hours/ns, 185.975 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9585     | 4.9585     | 4.9585     |   0.0 | 92.22
Neigh   | 0.087016   | 0.087016   | 0.087016   |   0.0 |  1.62
Comm    | 0.069793   | 0.069793   | 0.069793   |   0.0 |  1.30
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25197    | 0.25197    | 0.25197    |   0.0 |  4.69
Other   |            | 0.009785   |            |       |  0.18

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:  97554 ave 97554 max 97554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97554
Ave neighs/atom = 48.777
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911074963308, Press = -0.91252336733006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2062.4977   -2062.4977   -2144.5086   -2144.5086    317.39083    317.39083    83354.763    83354.763    206.74886    206.74886 
   20000   -2065.4711   -2065.4711   -2146.0403   -2146.0403    311.81103    311.81103     83636.51     83636.51   -134.09238   -134.09238 
Loop time of 5.62634 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.356 ns/day, 1.563 hours/ns, 177.735 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3033     | 5.3033     | 5.3033     |   0.0 | 94.26
Neigh   | 0.087458   | 0.087458   | 0.087458   |   0.0 |  1.55
Comm    | 0.059117   | 0.059117   | 0.059117   |   0.0 |  1.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12646    | 0.12646    | 0.12646    |   0.0 |  2.25
Other   |            | 0.05002    |            |       |  0.89

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 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:  97608 ave 97608 max 97608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97608
Ave neighs/atom = 48.804
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.974594567424, Press = 0.284172394733779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2065.4711   -2065.4711   -2146.0403   -2146.0403    311.81103    311.81103     83636.51     83636.51   -134.09238   -134.09238 
   21000   -2063.0574   -2063.0574   -2146.0688   -2146.0688    321.26276    321.26276    83479.399    83479.399     96.50136     96.50136 
Loop time of 6.12005 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.118 ns/day, 1.700 hours/ns, 163.397 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.675      | 5.675      | 5.675      |   0.0 | 92.73
Neigh   | 0.14892    | 0.14892    | 0.14892    |   0.0 |  2.43
Comm    | 0.019778   | 0.019778   | 0.019778   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24635    | 0.24635    | 0.24635    |   0.0 |  4.03
Other   |            | 0.03       |            |       |  0.49

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:  97424 ave 97424 max 97424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97424
Ave neighs/atom = 48.712
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.876661420443, Press = -1.45293345031351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -2063.0574   -2063.0574   -2146.0688   -2146.0688    321.26276    321.26276    83479.399    83479.399     96.50136     96.50136 
   22000   -2069.7563   -2069.7563   -2147.0889   -2147.0889    299.28517    299.28517    83339.451    83339.451    54.381854    54.381854 
Loop time of 5.17433 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.698 ns/day, 1.437 hours/ns, 193.262 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.787      | 4.787      | 4.787      |   0.0 | 92.51
Neigh   | 0.10959    | 0.10959    | 0.10959    |   0.0 |  2.12
Comm    | 0.039074   | 0.039074   | 0.039074   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20886    | 0.20886    | 0.20886    |   0.0 |  4.04
Other   |            | 0.02981    |            |       |  0.58

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:  97962 ave 97962 max 97962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97962
Ave neighs/atom = 48.981
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.847176393389, Press = 1.27500717908013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -2069.7563   -2069.7563   -2147.0889   -2147.0889    299.28517    299.28517    83339.451    83339.451    54.381854    54.381854 
   23000   -2063.8149   -2063.8149   -2145.7193   -2145.7193    316.97837    316.97837    83717.126    83717.126   -208.92037   -208.92037 
Loop time of 4.34314 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.893 ns/day, 1.206 hours/ns, 230.248 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0486     | 4.0486     | 4.0486     |   0.0 | 93.22
Neigh   | 0.10683    | 0.10683    | 0.10683    |   0.0 |  2.46
Comm    | 0.039234   | 0.039234   | 0.039234   |   0.0 |  0.90
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.11865    | 0.11865    | 0.11865    |   0.0 |  2.73
Other   |            | 0.02977    |            |       |  0.69

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:  97088 ave 97088 max 97088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97088
Ave neighs/atom = 48.544
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.797659909031, Press = -1.10320190131747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -2063.8149   -2063.8149   -2145.7193   -2145.7193    316.97837    316.97837    83717.126    83717.126   -208.92037   -208.92037 
   24000   -2063.2003   -2063.2003   -2145.2769   -2145.2769      317.645      317.645    83208.155    83208.155    377.03719    377.03719 
Loop time of 5.69737 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.165 ns/day, 1.583 hours/ns, 175.520 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2814     | 5.2814     | 5.2814     |   0.0 | 92.70
Neigh   | 0.13598    | 0.13598    | 0.13598    |   0.0 |  2.39
Comm    | 0.039215   | 0.039215   | 0.039215   |   0.0 |  0.69
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23071    | 0.23071    | 0.23071    |   0.0 |  4.05
Other   |            | 0.01002    |            |       |  0.18

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:  97864 ave 97864 max 97864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97864
Ave neighs/atom = 48.932
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.860298822827, Press = 0.124044036398227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -2063.2003   -2063.2003   -2145.2769   -2145.2769      317.645      317.645    83208.155    83208.155    377.03719    377.03719 
   25000   -2064.4795   -2064.4795   -2146.0452   -2146.0452    315.66777    315.66777    83535.023    83535.023   -42.565674   -42.565674 
Loop time of 5.74784 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.032 ns/day, 1.597 hours/ns, 173.978 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3622     | 5.3622     | 5.3622     |   0.0 | 93.29
Neigh   | 0.065036   | 0.065036   | 0.065036   |   0.0 |  1.13
Comm    | 0.059318   | 0.059318   | 0.059318   |   0.0 |  1.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23117    | 0.23117    | 0.23117    |   0.0 |  4.02
Other   |            | 0.03011    |            |       |  0.52

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:  97396 ave 97396 max 97396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97396
Ave neighs/atom = 48.698
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.905657683093, Press = -0.892113085379317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -2064.4795   -2064.4795   -2146.0452   -2146.0452    315.66777    315.66777    83535.023    83535.023   -42.565674   -42.565674 
   26000   -2064.9448   -2064.9448   -2146.9855   -2146.9855     317.5061     317.5061    83426.704    83426.704    76.310825    76.310825 
Loop time of 5.15536 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.759 ns/day, 1.432 hours/ns, 193.973 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7923     | 4.7923     | 4.7923     |   0.0 | 92.96
Neigh   | 0.10562    | 0.10562    | 0.10562    |   0.0 |  2.05
Comm    | 0.039051   | 0.039051   | 0.039051   |   0.0 |  0.76
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.20849    | 0.20849    | 0.20849    |   0.0 |  4.04
Other   |            | 0.009824   |            |       |  0.19

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:  97764 ave 97764 max 97764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97764
Ave neighs/atom = 48.882
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.929452107937, Press = 0.46648614088572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -2064.9448   -2064.9448   -2146.9855   -2146.9855     317.5061     317.5061    83426.704    83426.704    76.310825    76.310825 
   27000   -2065.3606   -2065.3606    -2146.214    -2146.214    312.91093    312.91093    83523.011    83523.011   -38.483114   -38.483114 
Loop time of 5.37656 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.070 ns/day, 1.493 hours/ns, 185.992 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9922     | 4.9922     | 4.9922     |   0.0 | 92.85
Neigh   | 0.14607    | 0.14607    | 0.14607    |   0.0 |  2.72
Comm    | 0.018874   | 0.018874   | 0.018874   |   0.0 |  0.35
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.20962    | 0.20962    | 0.20962    |   0.0 |  3.90
Other   |            | 0.009731   |            |       |  0.18

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:  97440 ave 97440 max 97440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97440
Ave neighs/atom = 48.72
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.964803346965, Press = -0.831028279324889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -2065.3606   -2065.3606    -2146.214    -2146.214    312.91093    312.91093    83523.011    83523.011   -38.483114   -38.483114 
   28000   -2064.4822   -2064.4822   -2145.5256   -2145.5256    313.64614    313.64614    83526.476    83526.476     90.76342     90.76342 
Loop time of 5.10933 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.910 ns/day, 1.419 hours/ns, 195.720 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6146     | 4.6146     | 4.6146     |   0.0 | 90.32
Neigh   | 0.086595   | 0.086595   | 0.086595   |   0.0 |  1.69
Comm    | 0.059331   | 0.059331   | 0.059331   |   0.0 |  1.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33898    | 0.33898    | 0.33898    |   0.0 |  6.63
Other   |            | 0.009765   |            |       |  0.19

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:  97462 ave 97462 max 97462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97462
Ave neighs/atom = 48.731
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
83537.5249334137

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0