# 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 4.322974419593815*${_u_distance}
variable latticeconst_converted equal 4.322974419593815*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.32297441959382
Lattice spacing in x,y,z = 4.32297 4.32297 4.32297
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000458956 secs

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

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004
pair_coeff * * Na 
#=== END kim_interactions ====================================


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 80788.2121103464    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*1*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 80788.2121103464*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 80788.2121103464 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 20.22
  ghost atom cutoff = 20.22
  binsize = 10.11, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.22
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2147.6113   -2147.6113   -2218.1908   -2218.1908       273.15       273.15    80788.212    80788.212    933.14846    933.14846 
    1000   -2069.6617   -2069.6617   -2139.6545   -2139.6545    270.87958    270.87958    83889.343    83889.343    67.668383    67.668383 
Loop time of 71.6389 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.206 ns/day, 19.900 hours/ns, 13.959 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.712     | 70.712     | 70.712     |   0.0 | 98.71
Neigh   | 0.65887    | 0.65887    | 0.65887    |   0.0 |  0.92
Comm    | 0.10021    | 0.10021    | 0.10021    |   0.0 |  0.14
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13619    | 0.13619    | 0.13619    |   0.0 |  0.19
Other   |            | 0.03196    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12763 ave 12763 max 12763 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:  1.67837e+06 ave 1.67837e+06 max 1.67837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1678366
Ave neighs/atom = 839.183
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2069.6617   -2069.6617   -2139.6545   -2139.6545    270.87958    270.87958    83889.343    83889.343    67.668383    67.668383 
    2000   -2073.0292   -2073.0292   -2144.4225   -2144.4225     276.2994     276.2994    84087.117    84087.117    -135.0343    -135.0343 
Loop time of 82.1593 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.052 ns/day, 22.822 hours/ns, 12.171 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.631     | 80.631     | 80.631     |   0.0 | 98.14
Neigh   | 1.1582     | 1.1582     | 1.1582     |   0.0 |  1.41
Comm    | 0.16709    | 0.16709    | 0.16709    |   0.0 |  0.20
Output  | 8.893e-05  | 8.893e-05  | 8.893e-05  |   0.0 |  0.00
Modify  | 0.18142    | 0.18142    | 0.18142    |   0.0 |  0.22
Other   |            | 0.0217     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12787 ave 12787 max 12787 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:  1.6775e+06 ave 1.6775e+06 max 1.6775e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677500
Ave neighs/atom = 838.75
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2073.0292   -2073.0292   -2144.4225   -2144.4225     276.2994     276.2994    84087.117    84087.117    -135.0343    -135.0343 
    3000    -2075.084    -2075.084   -2145.3387   -2145.3387    271.89306    271.89306    83946.441    83946.441   -80.693536   -80.693536 
Loop time of 86.6773 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.997 ns/day, 24.077 hours/ns, 11.537 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.168     | 84.168     | 84.168     |   0.0 | 97.10
Neigh   | 1.2249     | 1.2249     | 1.2249     |   0.0 |  1.41
Comm    | 0.16172    | 0.16172    | 0.16172    |   0.0 |  0.19
Output  | 0.01962    | 0.01962    | 0.01962    |   0.0 |  0.02
Modify  | 1.0661     | 1.0661     | 1.0661     |   0.0 |  1.23
Other   |            | 0.03719    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12793 ave 12793 max 12793 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:  1.67786e+06 ave 1.67786e+06 max 1.67786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677856
Ave neighs/atom = 838.928
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -2075.084    -2075.084   -2145.3387   -2145.3387    271.89306    271.89306    83946.441    83946.441   -80.693536   -80.693536 
    4000   -2073.3033   -2073.3033   -2144.0475   -2144.0475    273.78723    273.78723    84016.108    84016.108   -94.559092   -94.559092 
Loop time of 86.2548 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.002 ns/day, 23.960 hours/ns, 11.594 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.642     | 84.642     | 84.642     |   0.0 | 98.13
Neigh   | 1.2207     | 1.2207     | 1.2207     |   0.0 |  1.42
Comm    | 0.19666    | 0.19666    | 0.19666    |   0.0 |  0.23
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.1562     | 0.1562     | 0.1562     |   0.0 |  0.18
Other   |            | 0.03918    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12771 ave 12771 max 12771 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:  1.67692e+06 ave 1.67692e+06 max 1.67692e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1676918
Ave neighs/atom = 838.459
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2073.3033   -2073.3033   -2144.0475   -2144.0475    273.78723    273.78723    84016.108    84016.108   -94.559092   -94.559092 
    5000   -2074.4637   -2074.4637   -2144.0948   -2144.0948    269.47954    269.47954    84022.298    84022.298     -112.625     -112.625 
Loop time of 83.6698 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.033 ns/day, 23.242 hours/ns, 11.952 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.246     | 82.246     | 82.246     |   0.0 | 98.30
Neigh   | 1.018      | 1.018      | 1.018      |   0.0 |  1.22
Comm    | 0.17752    | 0.17752    | 0.17752    |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20687    | 0.20687    | 0.20687    |   0.0 |  0.25
Other   |            | 0.02114    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12775 ave 12775 max 12775 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:  1.67492e+06 ave 1.67492e+06 max 1.67492e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1674918
Ave neighs/atom = 837.459
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 268.837617386941, Press = -140.463245720026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2074.4637   -2074.4637   -2144.0948   -2144.0948    269.47954    269.47954    84022.298    84022.298     -112.625     -112.625 
    6000   -2072.6247   -2072.6247   -2142.8608   -2142.8608    271.82108    271.82108     83801.69     83801.69    55.671056    55.671056 
Loop time of 88.665 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.974 ns/day, 24.629 hours/ns, 11.278 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.2       | 87.2       | 87.2       |   0.0 | 98.35
Neigh   | 1.0689     | 1.0689     | 1.0689     |   0.0 |  1.21
Comm    | 0.16171    | 0.16171    | 0.16171    |   0.0 |  0.18
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.21302    | 0.21302    | 0.21302    |   0.0 |  0.24
Other   |            | 0.02108    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12787 ave 12787 max 12787 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:  1.6781e+06 ave 1.6781e+06 max 1.6781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1678102
Ave neighs/atom = 839.051
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.202508808183, Press = -22.29478061016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2072.6247   -2072.6247   -2142.8608   -2142.8608    271.82108    271.82108     83801.69     83801.69    55.671056    55.671056 
    7000    -2070.624    -2070.624   -2142.9178   -2142.9178    279.78442    279.78442    83463.042    83463.042    306.57085    306.57085 
Loop time of 98.118 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.881 ns/day, 27.255 hours/ns, 10.192 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.515     | 96.515     | 96.515     |   0.0 | 98.37
Neigh   | 1.1978     | 1.1978     | 1.1978     |   0.0 |  1.22
Comm    | 0.17036    | 0.17036    | 0.17036    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21374    | 0.21374    | 0.21374    |   0.0 |  0.22
Other   |            | 0.02124    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12815 ave 12815 max 12815 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:  1.6875e+06 ave 1.6875e+06 max 1.6875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1687496
Ave neighs/atom = 843.748
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 = 272.653169025592, Press = 0.39181187375553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -2070.624    -2070.624   -2142.9178   -2142.9178    279.78442    279.78442    83463.042    83463.042    306.57085    306.57085 
    8000   -2074.3086   -2074.3086   -2144.8532   -2144.8532    273.01516    273.01516    83615.109    83615.109    160.31786    160.31786 
Loop time of 82.2022 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.051 ns/day, 22.834 hours/ns, 12.165 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.761     | 80.761     | 80.761     |   0.0 | 98.25
Neigh   | 1.0823     | 1.0823     | 1.0823     |   0.0 |  1.32
Comm    | 0.16374    | 0.16374    | 0.16374    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15656    | 0.15656    | 0.15656    |   0.0 |  0.19
Other   |            | 0.03905    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12809 ave 12809 max 12809 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:  1.68857e+06 ave 1.68857e+06 max 1.68857e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1688570
Ave neighs/atom = 844.285
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 = 272.846246332653, Press = 4.64087268233133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2074.3086   -2074.3086   -2144.8532   -2144.8532    273.01516    273.01516    83615.109    83615.109    160.31786    160.31786 
    9000   -2073.6882   -2073.6882   -2144.5593   -2144.5593    274.27844    274.27844     83879.75     83879.75   -13.635948   -13.635948 
Loop time of 78.5274 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.100 ns/day, 21.813 hours/ns, 12.734 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.08      | 77.08      | 77.08      |   0.0 | 98.16
Neigh   | 1.0434     | 1.0434     | 1.0434     |   0.0 |  1.33
Comm    | 0.1482     | 0.1482     | 0.1482     |   0.0 |  0.19
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.22112    | 0.22112    | 0.22112    |   0.0 |  0.28
Other   |            | 0.03432    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12799 ave 12799 max 12799 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:  1.68035e+06 ave 1.68035e+06 max 1.68035e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1680346
Ave neighs/atom = 840.173
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.927820681191, Press = -0.814398828114341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2073.6882   -2073.6882   -2144.5593   -2144.5593    274.27844    274.27844     83879.75     83879.75   -13.635948   -13.635948 
   10000   -2073.4265   -2073.4265   -2144.8432   -2144.8432    276.38983    276.38983    84014.943    84014.943   -101.95471   -101.95471 
Loop time of 79.0358 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.093 ns/day, 21.954 hours/ns, 12.652 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.774     | 77.774     | 77.774     |   0.0 | 98.40
Neigh   | 0.84269    | 0.84269    | 0.84269    |   0.0 |  1.07
Comm    | 0.17231    | 0.17231    | 0.17231    |   0.0 |  0.22
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.20285    | 0.20285    | 0.20285    |   0.0 |  0.26
Other   |            | 0.04389    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12803 ave 12803 max 12803 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:  1.67759e+06 ave 1.67759e+06 max 1.67759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677586
Ave neighs/atom = 838.793
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.045074790802, Press = -1.18820362787459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2073.4265   -2073.4265   -2144.8432   -2144.8432    276.38983    276.38983    84014.943    84014.943   -101.95471   -101.95471 
   11000   -2073.1014   -2073.1014   -2143.5042   -2143.5042    272.46626    272.46626    84029.547    84029.547   -97.871497   -97.871497 
Loop time of 83.5115 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.035 ns/day, 23.198 hours/ns, 11.974 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.064     | 82.064     | 82.064     |   0.0 | 98.27
Neigh   | 1.119      | 1.119      | 1.119      |   0.0 |  1.34
Comm    | 0.16106    | 0.16106    | 0.16106    |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14645    | 0.14645    | 0.14645    |   0.0 |  0.18
Other   |            | 0.02095    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12771 ave 12771 max 12771 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:  1.67532e+06 ave 1.67532e+06 max 1.67532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675316
Ave neighs/atom = 837.658
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.240180578653, Press = -3.45752648376417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2073.1014   -2073.1014   -2143.5042   -2143.5042    272.46626    272.46626    84029.547    84029.547   -97.871497   -97.871497 
   12000     -2071.76     -2071.76   -2143.7451   -2143.7451    278.58971    278.58971    83698.409    83698.409    133.03675    133.03675 
Loop time of 89.6571 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.964 ns/day, 24.905 hours/ns, 11.154 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.182     | 88.182     | 88.182     |   0.0 | 98.35
Neigh   | 1.023      | 1.023      | 1.023      |   0.0 |  1.14
Comm    | 0.18584    | 0.18584    | 0.18584    |   0.0 |  0.21
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.23209    | 0.23209    | 0.23209    |   0.0 |  0.26
Other   |            | 0.03428    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12811 ave 12811 max 12811 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:  1.67571e+06 ave 1.67571e+06 max 1.67571e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675710
Ave neighs/atom = 837.855
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.312891972008, Press = -2.59613571139088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -2071.76     -2071.76   -2143.7451   -2143.7451    278.58971    278.58971    83698.409    83698.409    133.03675    133.03675 
   13000   -2075.4506   -2075.4506   -2145.1122   -2145.1122    269.59749    269.59749    83270.024    83270.024     375.3461     375.3461 
Loop time of 81.3491 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.062 ns/day, 22.597 hours/ns, 12.293 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.122     | 80.122     | 80.122     |   0.0 | 98.49
Neigh   | 0.92549    | 0.92549    | 0.92549    |   0.0 |  1.14
Comm    | 0.13849    | 0.13849    | 0.13849    |   0.0 |  0.17
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.14197    | 0.14197    | 0.14197    |   0.0 |  0.17
Other   |            | 0.02099    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12823 ave 12823 max 12823 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:  1.69496e+06 ave 1.69496e+06 max 1.69496e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1694960
Ave neighs/atom = 847.48
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.198218952356, Press = 1.50320976210852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2075.4506   -2075.4506   -2145.1122   -2145.1122    269.59749    269.59749    83270.024    83270.024     375.3461     375.3461 
   14000   -2072.6792   -2072.6792   -2143.3521   -2143.3521    273.51153    273.51153    83897.816    83897.816   -4.2562559   -4.2562559 
Loop time of 77.748 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.111 ns/day, 21.597 hours/ns, 12.862 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.527     | 76.527     | 76.527     |   0.0 | 98.43
Neigh   | 0.90696    | 0.90696    | 0.90696    |   0.0 |  1.17
Comm    | 0.14021    | 0.14021    | 0.14021    |   0.0 |  0.18
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15264    | 0.15264    | 0.15264    |   0.0 |  0.20
Other   |            | 0.02145    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12787 ave 12787 max 12787 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:  1.68662e+06 ave 1.68662e+06 max 1.68662e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1686624
Ave neighs/atom = 843.312
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.243341787673, Press = 1.56400614859421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2072.6792   -2072.6792   -2143.3521   -2143.3521    273.51153    273.51153    83897.816    83897.816   -4.2562559   -4.2562559 
   15000   -2076.4248   -2076.4248   -2145.9277   -2145.9277    268.98316    268.98316    83896.447    83896.447   -57.407839   -57.407839 
Loop time of 83.7303 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.032 ns/day, 23.258 hours/ns, 11.943 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.46      | 82.46      | 82.46      |   0.0 | 98.48
Neigh   | 0.91352    | 0.91352    | 0.91352    |   0.0 |  1.09
Comm    | 0.14868    | 0.14868    | 0.14868    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.18705    | 0.18705    | 0.18705    |   0.0 |  0.22
Other   |            | 0.02105    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12771 ave 12771 max 12771 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:  1.67734e+06 ave 1.67734e+06 max 1.67734e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1677336
Ave neighs/atom = 838.668
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.249571034623, Press = -0.993773293557859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2076.4248   -2076.4248   -2145.9277   -2145.9277    268.98316    268.98316    83896.447    83896.447   -57.407839   -57.407839 
   16000   -2072.8437   -2072.8437   -2144.1128   -2144.1128    275.81885    275.81885    83727.539    83727.539    114.30262    114.30262 
Loop time of 80.2875 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.076 ns/day, 22.302 hours/ns, 12.455 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.134     | 79.134     | 79.134     |   0.0 | 98.56
Neigh   | 0.8182     | 0.8182     | 0.8182     |   0.0 |  1.02
Comm    | 0.14871    | 0.14871    | 0.14871    |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16467    | 0.16467    | 0.16467    |   0.0 |  0.21
Other   |            | 0.02198    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12795 ave 12795 max 12795 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:  1.68102e+06 ave 1.68102e+06 max 1.68102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1681020
Ave neighs/atom = 840.51
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.221476726199, Press = -0.58997708975333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2072.8437   -2072.8437   -2144.1128   -2144.1128    275.81885    275.81885    83727.539    83727.539    114.30262    114.30262 
   17000   -2070.7996   -2070.7996   -2142.4773   -2142.4773    277.40014    277.40014    83697.356    83697.356     156.7708     156.7708 
Loop time of 91.2773 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.947 ns/day, 25.355 hours/ns, 10.956 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.749     | 89.749     | 89.749     |   0.0 | 98.33
Neigh   | 1.1436     | 1.1436     | 1.1436     |   0.0 |  1.25
Comm    | 0.19994    | 0.19994    | 0.19994    |   0.0 |  0.22
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1637     | 0.1637     | 0.1637     |   0.0 |  0.18
Other   |            | 0.02108    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12815 ave 12815 max 12815 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:  1.68282e+06 ave 1.68282e+06 max 1.68282e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682818
Ave neighs/atom = 841.409
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.366366262936, Press = 0.0088417753190784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2070.7996   -2070.7996   -2142.4773   -2142.4773    277.40014    277.40014    83697.356    83697.356     156.7708     156.7708 
   18000   -2074.3273   -2074.3273   -2144.0336   -2144.0336    269.77046    269.77046    83671.532    83671.532    113.65484    113.65484 
Loop time of 77.6876 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.112 ns/day, 21.580 hours/ns, 12.872 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.489     | 76.489     | 76.489     |   0.0 | 98.46
Neigh   | 0.8726     | 0.8726     | 0.8726     |   0.0 |  1.12
Comm    | 0.12596    | 0.12596    | 0.12596    |   0.0 |  0.16
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17882    | 0.17882    | 0.17882    |   0.0 |  0.23
Other   |            | 0.02134    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12819 ave 12819 max 12819 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:  1.69007e+06 ave 1.69007e+06 max 1.69007e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1690070
Ave neighs/atom = 845.035
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.324589369799, Press = 1.99320783451889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2074.3273   -2074.3273   -2144.0336   -2144.0336    269.77046    269.77046    83671.532    83671.532    113.65484    113.65484 
   19000   -2073.7233   -2073.7233   -2143.1246   -2143.1246    268.59024    268.59024    84238.139    84238.139   -236.46925   -236.46925 
Loop time of 81.0793 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.066 ns/day, 22.522 hours/ns, 12.334 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.701     | 79.701     | 79.701     |   0.0 | 98.30
Neigh   | 1.0675     | 1.0675     | 1.0675     |   0.0 |  1.32
Comm    | 0.12356    | 0.12356    | 0.12356    |   0.0 |  0.15
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15319    | 0.15319    | 0.15319    |   0.0 |  0.19
Other   |            | 0.03422    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12787 ave 12787 max 12787 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:  1.67398e+06 ave 1.67398e+06 max 1.67398e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1673984
Ave neighs/atom = 836.992
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 = 273.29880454275, Press = 0.673795021521361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2073.7233   -2073.7233   -2143.1246   -2143.1246    268.59024    268.59024    84238.139    84238.139   -236.46925   -236.46925 
   20000   -2071.9093   -2071.9093   -2142.1526   -2142.1526    271.84855    271.84855    84096.974    84096.974   -127.12518   -127.12518 
Loop time of 73.4974 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.176 ns/day, 20.416 hours/ns, 13.606 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.336     | 72.336     | 72.336     |   0.0 | 98.42
Neigh   | 0.89369    | 0.89369    | 0.89369    |   0.0 |  1.22
Comm    | 0.11029    | 0.11029    | 0.11029    |   0.0 |  0.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13638    | 0.13638    | 0.13638    |   0.0 |  0.19
Other   |            | 0.02097    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12733 ave 12733 max 12733 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:  1.67405e+06 ave 1.67405e+06 max 1.67405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1674052
Ave neighs/atom = 837.026
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.255546329733, Press = -0.628550583720793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2071.9093   -2071.9093   -2142.1526   -2142.1526    271.84855    271.84855    84096.974    84096.974   -127.12518   -127.12518 
   21000   -2073.5608   -2073.5608    -2143.681    -2143.681    271.37225    271.37225    83782.807    83782.807     56.67287     56.67287 
Loop time of 78.459 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.794 hours/ns, 12.746 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.056     | 77.056     | 77.056     |   0.0 | 98.21
Neigh   | 1.0803     | 1.0803     | 1.0803     |   0.0 |  1.38
Comm    | 0.17476    | 0.17476    | 0.17476    |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.16
Other   |            | 0.02207    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12801 ave 12801 max 12801 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:  1.67956e+06 ave 1.67956e+06 max 1.67956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1679558
Ave neighs/atom = 839.779
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.280130793072, Press = -0.423778829457472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -2073.5608   -2073.5608    -2143.681    -2143.681    271.37225    271.37225    83782.807    83782.807     56.67287     56.67287 
   22000   -2070.8535   -2070.8535   -2141.9848   -2141.9848    275.28559    275.28559    83860.444    83860.444    46.444329    46.444329 
Loop time of 71.4946 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.208 ns/day, 19.860 hours/ns, 13.987 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.389     | 70.389     | 70.389     |   0.0 | 98.45
Neigh   | 0.81056    | 0.81056    | 0.81056    |   0.0 |  1.13
Comm    | 0.12244    | 0.12244    | 0.12244    |   0.0 |  0.17
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.15113    | 0.15113    | 0.15113    |   0.0 |  0.21
Other   |            | 0.02116    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12795 ave 12795 max 12795 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:  1.68288e+06 ave 1.68288e+06 max 1.68288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1682884
Ave neighs/atom = 841.442
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.159213713458, Press = 0.558670883479367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -2070.8535   -2070.8535   -2141.9848   -2141.9848    275.28559    275.28559    83860.444    83860.444    46.444329    46.444329 
   23000   -2072.4789   -2072.4789     -2142.52     -2142.52    271.06632    271.06632    84197.089    84197.089   -198.43997   -198.43997 
Loop time of 73.9143 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.169 ns/day, 20.532 hours/ns, 13.529 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.694     | 72.694     | 72.694     |   0.0 | 98.35
Neigh   | 0.88944    | 0.88944    | 0.88944    |   0.0 |  1.20
Comm    | 0.18347    | 0.18347    | 0.18347    |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12621    | 0.12621    | 0.12621    |   0.0 |  0.17
Other   |            | 0.02108    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12779 ave 12779 max 12779 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:  1.67504e+06 ave 1.67504e+06 max 1.67504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1675038
Ave neighs/atom = 837.519
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.279432659528, Press = 0.722884523896058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -2072.4789   -2072.4789     -2142.52     -2142.52    271.06632    271.06632    84197.089    84197.089   -198.43997   -198.43997 
   24000   -2071.6381   -2071.6381   -2141.6266   -2141.6266    270.86275    270.86275    84504.857    84504.857   -376.75688   -376.75688 
Loop time of 72.2213 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.196 ns/day, 20.061 hours/ns, 13.846 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.044     | 71.044     | 71.044     |   0.0 | 98.37
Neigh   | 0.89701    | 0.89701    | 0.89701    |   0.0 |  1.24
Comm    | 0.10895    | 0.10895    | 0.10895    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.1502     | 0.1502     | 0.1502     |   0.0 |  0.21
Other   |            | 0.02113    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12713 ave 12713 max 12713 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:  1.66935e+06 ave 1.66935e+06 max 1.66935e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669354
Ave neighs/atom = 834.677
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
83891.0872466197

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0