# 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 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_000
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 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2145.0192   -2145.0192   -2225.9344   -2225.9344       313.15       313.15    73828.774    73828.774    1170.6385    1170.6385 
    1000   -2050.8334   -2050.8334   -2131.0125   -2131.0125     310.3012     310.3012    77921.564    77921.564   -272.08541   -272.08541 
Loop time of 20.1886 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.280 ns/day, 5.608 hours/ns, 49.533 timesteps/s
88.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.004     | 20.004     | 20.004     |   0.0 | 99.08
Neigh   | 0.04603    | 0.04603    | 0.04603    |   0.0 |  0.23
Comm    | 0.042452   | 0.042452   | 0.042452   |   0.0 |  0.21
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.086245   | 0.086245   | 0.086245   |   0.0 |  0.43
Other   |            | 0.01028    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2777.00 ave        2777 max        2777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63326.0 ave       63326 max       63326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63326
Ave neighs/atom = 31.663000
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2050.8334   -2050.8334   -2131.0125   -2131.0125     310.3012     310.3012    77921.564    77921.564   -272.08541   -272.08541 
    2000   -2057.0877   -2057.0877   -2137.9137   -2137.9137    312.80503    312.80503    77485.571    77485.571   -89.924292   -89.924292 
Loop time of 19.5611 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.417 ns/day, 5.434 hours/ns, 51.122 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.388     | 19.388     | 19.388     |   0.0 | 99.11
Neigh   | 0.045298   | 0.045298   | 0.045298   |   0.0 |  0.23
Comm    | 0.020379   | 0.020379   | 0.020379   |   0.0 |  0.10
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.097439   | 0.097439   | 0.097439   |   0.0 |  0.50
Other   |            | 0.01015    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2849.00 ave        2849 max        2849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63018.0 ave       63018 max       63018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63018
Ave neighs/atom = 31.509000
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2057.0877   -2057.0877   -2137.9137   -2137.9137    312.80503    312.80503    77485.571    77485.571   -89.924292   -89.924292 
    3000    -2056.753    -2056.753   -2136.1822   -2136.1822    307.39914    307.39914    77364.336    77364.336    261.61148    261.61148 
Loop time of 18.9799 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.552 ns/day, 5.272 hours/ns, 52.687 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.81      | 18.81      | 18.81      |   0.0 | 99.11
Neigh   | 0.044234   | 0.044234   | 0.044234   |   0.0 |  0.23
Comm    | 0.020339   | 0.020339   | 0.020339   |   0.0 |  0.11
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.094851   | 0.094851   | 0.094851   |   0.0 |  0.50
Other   |            | 0.01009    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2846.00 ave        2846 max        2846 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62952.0 ave       62952 max       62952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62952
Ave neighs/atom = 31.476000
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) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -2056.753    -2056.753   -2136.1822   -2136.1822    307.39914    307.39914    77364.336    77364.336    261.61148    261.61148 
    4000   -2054.6305   -2054.6305   -2137.2734   -2137.2734    319.83634    319.83634     77703.15     77703.15   -339.37664   -339.37664 
Loop time of 19.0157 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.544 ns/day, 5.282 hours/ns, 52.588 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.832     | 18.832     | 18.832     |   0.0 | 99.03
Neigh   | 0.047164   | 0.047164   | 0.047164   |   0.0 |  0.25
Comm    | 0.040731   | 0.040731   | 0.040731   |   0.0 |  0.21
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.085734   | 0.085734   | 0.085734   |   0.0 |  0.45
Other   |            | 0.01007    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2852.00 ave        2852 max        2852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62610.0 ave       62610 max       62610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62610
Ave neighs/atom = 31.305000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2054.6305   -2054.6305   -2137.2734   -2137.2734    319.83634    319.83634     77703.15     77703.15   -339.37664   -339.37664 
    5000   -2056.8305   -2056.8305   -2138.3168   -2138.3168    315.36036    315.36036    77412.673    77412.673    46.250123    46.250123 
Loop time of 18.8159 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.592 ns/day, 5.227 hours/ns, 53.146 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.638     | 18.638     | 18.638     |   0.0 | 99.05
Neigh   | 0.04188    | 0.04188    | 0.04188    |   0.0 |  0.22
Comm    | 0.020237   | 0.020237   | 0.020237   |   0.0 |  0.11
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.10621    | 0.10621    | 0.10621    |   0.0 |  0.56
Other   |            | 0.009979   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2829.00 ave        2829 max        2829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62892.0 ave       62892 max       62892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62892
Ave neighs/atom = 31.446000
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 = 313.990354356078, Press = -60.498492363124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2056.8305   -2056.8305   -2138.3168   -2138.3168    315.36036    315.36036    77412.673    77412.673    46.250123    46.250123 
    6000   -2054.3045   -2054.3045   -2136.5563   -2136.5563    318.32299    318.32299     77499.58     77499.58   -33.040831   -33.040831 
Loop time of 19.1626 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.509 ns/day, 5.323 hours/ns, 52.185 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.999     | 18.999     | 18.999     |   0.0 | 99.15
Neigh   | 0.042917   | 0.042917   | 0.042917   |   0.0 |  0.22
Comm    | 0.02018    | 0.02018    | 0.02018    |   0.0 |  0.11
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.090051   | 0.090051   | 0.090051   |   0.0 |  0.47
Other   |            | 0.01007    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62838.0 ave       62838 max       62838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62838
Ave neighs/atom = 31.419000
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 = 312.873542027664, Press = 0.18147447141429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2054.3045   -2054.3045   -2136.5563   -2136.5563    318.32299    318.32299     77499.58     77499.58   -33.040831   -33.040831 
    7000   -2056.3661   -2056.3661   -2137.4153   -2137.4153    313.66882    313.66882    77792.898    77792.898   -352.63239   -352.63239 
Loop time of 18.5903 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.648 ns/day, 5.164 hours/ns, 53.791 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.428     | 18.428     | 18.428     |   0.0 | 99.13
Neigh   | 0.042959   | 0.042959   | 0.042959   |   0.0 |  0.23
Comm    | 0.020179   | 0.020179   | 0.020179   |   0.0 |  0.11
Output  | 4.14e-05   | 4.14e-05   | 4.14e-05   |   0.0 |  0.00
Modify  | 0.089514   | 0.089514   | 0.089514   |   0.0 |  0.48
Other   |            | 0.009963   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2855.00 ave        2855 max        2855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62678.0 ave       62678 max       62678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62678
Ave neighs/atom = 31.339000
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 = 313.540553490077, Press = -0.34208316989727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2056.3661   -2056.3661   -2137.4153   -2137.4153    313.66882    313.66882    77792.898    77792.898   -352.63239   -352.63239 
    8000   -2054.3094   -2054.3094   -2136.0925   -2136.0925    316.50931    316.50931    77376.832    77376.832    229.64674    229.64674 
Loop time of 19.7632 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.372 ns/day, 5.490 hours/ns, 50.599 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.591     | 19.591     | 19.591     |   0.0 | 99.13
Neigh   | 0.044682   | 0.044682   | 0.044682   |   0.0 |  0.23
Comm    | 0.022994   | 0.022994   | 0.022994   |   0.0 |  0.12
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.094409   | 0.094409   | 0.094409   |   0.0 |  0.48
Other   |            | 0.01015    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2881.00 ave        2881 max        2881 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63154.0 ave       63154 max       63154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63154
Ave neighs/atom = 31.577000
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 = 314.149405537409, Press = -6.65790535516591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2054.3094   -2054.3094   -2136.0925   -2136.0925    316.50931    316.50931    77376.832    77376.832    229.64674    229.64674 
    9000   -2059.7968   -2059.7968   -2139.4299   -2139.4299    308.18822    308.18822    77499.006    77499.006   -133.44206   -133.44206 
Loop time of 18.3042 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.720 ns/day, 5.085 hours/ns, 54.632 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.141     | 18.141     | 18.141     |   0.0 | 99.11
Neigh   | 0.04331    | 0.04331    | 0.04331    |   0.0 |  0.24
Comm    | 0.020182   | 0.020182   | 0.020182   |   0.0 |  0.11
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.090059   | 0.090059   | 0.090059   |   0.0 |  0.49
Other   |            | 0.009976   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2829.00 ave        2829 max        2829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63476.0 ave       63476 max       63476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63476
Ave neighs/atom = 31.738000
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 = 313.187362872156, Press = 5.83139014728937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2059.7968   -2059.7968   -2139.4299   -2139.4299    308.18822    308.18822    77499.006    77499.006   -133.44206   -133.44206 
   10000   -2059.6705   -2059.6705   -2139.5166   -2139.5166    309.01281    309.01281    77357.917    77357.917   -11.202291   -11.202291 
Loop time of 18.5949 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.646 ns/day, 5.165 hours/ns, 53.778 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.427     | 18.427     | 18.427     |   0.0 | 99.10
Neigh   | 0.044079   | 0.044079   | 0.044079   |   0.0 |  0.24
Comm    | 0.020208   | 0.020208   | 0.020208   |   0.0 |  0.11
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.093687   | 0.093687   | 0.093687   |   0.0 |  0.50
Other   |            | 0.01005    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63094.0 ave       63094 max       63094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63094
Ave neighs/atom = 31.547000
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 = 312.903731831069, Press = -6.43631757559962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2059.6705   -2059.6705   -2139.5166   -2139.5166    309.01281    309.01281    77357.917    77357.917   -11.202291   -11.202291 
   11000   -2053.6794   -2053.6794   -2135.7191   -2135.7191    317.50212    317.50212     77397.55     77397.55    233.60531    233.60531 
Loop time of 18.8394 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.586 ns/day, 5.233 hours/ns, 53.080 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.651     | 18.651     | 18.651     |   0.0 | 99.00
Neigh   | 0.047806   | 0.047806   | 0.047806   |   0.0 |  0.25
Comm    | 0.021066   | 0.021066   | 0.021066   |   0.0 |  0.11
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.10989    | 0.10989    | 0.10989    |   0.0 |  0.58
Other   |            | 0.009996   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2860.00 ave        2860 max        2860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63364.0 ave       63364 max       63364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63364
Ave neighs/atom = 31.682000
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 = 312.982295825025, Press = 0.970317345204832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2053.6794   -2053.6794   -2135.7191   -2135.7191    317.50212    317.50212     77397.55     77397.55    233.60531    233.60531 
   12000   -2056.9693   -2056.9693   -2136.8035   -2136.8035    308.96674    308.96674    77718.021    77718.021   -222.08165   -222.08165 
Loop time of 18.7162 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.616 ns/day, 5.199 hours/ns, 53.430 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.55      | 18.55      | 18.55      |   0.0 | 99.11
Neigh   | 0.04546    | 0.04546    | 0.04546    |   0.0 |  0.24
Comm    | 0.020412   | 0.020412   | 0.020412   |   0.0 |  0.11
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.090375   | 0.090375   | 0.090375   |   0.0 |  0.48
Other   |            | 0.009979   |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62796.0 ave       62796 max       62796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62796
Ave neighs/atom = 31.398000
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 = 312.858802756621, Press = -0.817067966713922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2056.9693   -2056.9693   -2136.8035   -2136.8035    308.96674    308.96674    77718.021    77718.021   -222.08165   -222.08165 
   13000   -2055.8665   -2055.8665   -2137.4282   -2137.4282    315.65198    315.65198    77315.864    77315.864    191.33956    191.33956 
Loop time of 18.3671 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.704 ns/day, 5.102 hours/ns, 54.445 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.205     | 18.205     | 18.205     |   0.0 | 99.12
Neigh   | 0.041404   | 0.041404   | 0.041404   |   0.0 |  0.23
Comm    | 0.020338   | 0.020338   | 0.020338   |   0.0 |  0.11
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.089583   | 0.089583   | 0.089583   |   0.0 |  0.49
Other   |            | 0.01031    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2844.00 ave        2844 max        2844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62780.0 ave       62780 max       62780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62780
Ave neighs/atom = 31.390000
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 = 312.918484868654, Press = -1.24373039974037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2055.8665   -2055.8665   -2137.4282   -2137.4282    315.65198    315.65198    77315.864    77315.864    191.33956    191.33956 
   14000   -2057.6724   -2057.6724   -2138.5031   -2138.5031    312.82303    312.82303    77535.239    77535.239   -190.23644   -190.23644 
Loop time of 18.9192 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.567 ns/day, 5.255 hours/ns, 52.856 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.733     | 18.733     | 18.733     |   0.0 | 99.02
Neigh   | 0.043391   | 0.043391   | 0.043391   |   0.0 |  0.23
Comm    | 0.020589   | 0.020589   | 0.020589   |   0.0 |  0.11
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.59
Other   |            | 0.01041    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2852.00 ave        2852 max        2852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63140.0 ave       63140 max       63140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63140
Ave neighs/atom = 31.570000
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 = 312.705774216116, Press = 1.52329934710079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2057.6724   -2057.6724   -2138.5031   -2138.5031    312.82303    312.82303    77535.239    77535.239   -190.23644   -190.23644 
   15000   -2060.2804   -2060.2804   -2140.4851   -2140.4851    310.40048    310.40048    77562.868    77562.868   -216.19202   -216.19202 
Loop time of 17.7875 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.857 ns/day, 4.941 hours/ns, 56.219 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.624     | 17.624     | 17.624     |   0.0 | 99.08
Neigh   | 0.0444     | 0.0444     | 0.0444     |   0.0 |  0.25
Comm    | 0.019929   | 0.019929   | 0.019929   |   0.0 |  0.11
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.089598   | 0.089598   | 0.089598   |   0.0 |  0.50
Other   |            | 0.01003    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2834.00 ave        2834 max        2834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62610.0 ave       62610 max       62610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62610
Ave neighs/atom = 31.305000
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 = 312.743035427272, Press = -2.22502464383704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2060.2804   -2060.2804   -2140.4851   -2140.4851    310.40048    310.40048    77562.868    77562.868   -216.19202   -216.19202 
   16000    -2053.947    -2053.947   -2137.0654   -2137.0654    321.67673    321.67673    77183.237    77183.237    316.41529    316.41529 
Loop time of 17.651 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.895 ns/day, 4.903 hours/ns, 56.654 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.487     | 17.487     | 17.487     |   0.0 | 99.07
Neigh   | 0.045857   | 0.045857   | 0.045857   |   0.0 |  0.26
Comm    | 0.019839   | 0.019839   | 0.019839   |   0.0 |  0.11
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.088964   | 0.088964   | 0.088964   |   0.0 |  0.50
Other   |            | 0.009787   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2853.00 ave        2853 max        2853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63574.0 ave       63574 max       63574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63574
Ave neighs/atom = 31.787000
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 = 312.989794447, Press = -0.277264240747407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -2053.947    -2053.947   -2137.0654   -2137.0654    321.67673    321.67673    77183.237    77183.237    316.41529    316.41529 
   17000    -2052.705    -2052.705   -2133.1498   -2133.1498     311.3298     311.3298    77798.836    77798.836     -269.205     -269.205 
Loop time of 17.1699 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.032 ns/day, 4.769 hours/ns, 58.241 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.01      | 17.01      | 17.01      |   0.0 | 99.07
Neigh   | 0.043867   | 0.043867   | 0.043867   |   0.0 |  0.26
Comm    | 0.019472   | 0.019472   | 0.019472   |   0.0 |  0.11
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.087392   | 0.087392   | 0.087392   |   0.0 |  0.51
Other   |            | 0.009596   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2854.00 ave        2854 max        2854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62402.0 ave       62402 max       62402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62402
Ave neighs/atom = 31.201000
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 = 313.183302167611, Press = 0.230087740431366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -2052.705    -2052.705   -2133.1498   -2133.1498     311.3298     311.3298    77798.836    77798.836     -269.205     -269.205 
   18000   -2058.9176   -2058.9176   -2138.9927   -2138.9927    309.89902    309.89902    77462.105    77462.105    17.068212    17.068212 
Loop time of 17.0191 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.077 ns/day, 4.728 hours/ns, 58.758 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.861     | 16.861     | 16.861     |   0.0 | 99.07
Neigh   | 0.041028   | 0.041028   | 0.041028   |   0.0 |  0.24
Comm    | 0.019451   | 0.019451   | 0.019451   |   0.0 |  0.11
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.088194   | 0.088194   | 0.088194   |   0.0 |  0.52
Other   |            | 0.009523   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2842.00 ave        2842 max        2842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62880.0 ave       62880 max       62880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62880
Ave neighs/atom = 31.440000
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 = 313.164823080406, Press = -0.396039183383833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2058.9176   -2058.9176   -2138.9927   -2138.9927    309.89902    309.89902    77462.105    77462.105    17.068212    17.068212 
   19000   -2059.0618   -2059.0618   -2138.7573   -2138.7573     308.4299     308.4299     77250.68     77250.68    219.10466    219.10466 
Loop time of 16.2145 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.329 ns/day, 4.504 hours/ns, 61.673 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.062     | 16.062     | 16.062     |   0.0 | 99.06
Neigh   | 0.039504   | 0.039504   | 0.039504   |   0.0 |  0.24
Comm    | 0.01889    | 0.01889    | 0.01889    |   0.0 |  0.12
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.084654   | 0.084654   | 0.084654   |   0.0 |  0.52
Other   |            | 0.009228   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2849.00 ave        2849 max        2849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63108.0 ave       63108 max       63108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63108
Ave neighs/atom = 31.554000
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 = 313.126331943736, Press = 1.47369488250595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2059.0618   -2059.0618   -2138.7573   -2138.7573     308.4299     308.4299     77250.68     77250.68    219.10466    219.10466 
   20000   -2057.4044   -2057.4044   -2137.1689   -2137.1689    308.69667    308.69667    77952.372    77952.372   -412.94306   -412.94306 
Loop time of 15.5382 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.560 ns/day, 4.316 hours/ns, 64.357 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.39      | 15.39      | 15.39      |   0.0 | 99.04
Neigh   | 0.037815   | 0.037815   | 0.037815   |   0.0 |  0.24
Comm    | 0.01984    | 0.01984    | 0.01984    |   0.0 |  0.13
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.081814   | 0.081814   | 0.081814   |   0.0 |  0.53
Other   |            | 0.009013   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2853.00 ave        2853 max        2853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62486.0 ave       62486 max       62486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62486
Ave neighs/atom = 31.243000
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 = 313.050236694657, Press = -1.25991214674569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2057.4044   -2057.4044   -2137.1689   -2137.1689    308.69667    308.69667    77952.372    77952.372   -412.94306   -412.94306 
   21000   -2057.9919   -2057.9919   -2138.2496   -2138.2496    310.60575    310.60575    77329.877    77329.877    187.86204    187.86204 
Loop time of 15.138 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.707 ns/day, 4.205 hours/ns, 66.059 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.994     | 14.994     | 14.994     |   0.0 | 99.05
Neigh   | 0.036868   | 0.036868   | 0.036868   |   0.0 |  0.24
Comm    | 0.017937   | 0.017937   | 0.017937   |   0.0 |  0.12
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.080767   | 0.080767   | 0.080767   |   0.0 |  0.53
Other   |            | 0.008745   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2864.00 ave        2864 max        2864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62950.0 ave       62950 max       62950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62950
Ave neighs/atom = 31.475000
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 = 313.026112391876, Press = -0.704455576258384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -2057.9919   -2057.9919   -2138.2496   -2138.2496    310.60575    310.60575    77329.877    77329.877    187.86204    187.86204 
   22000   -2053.7316   -2053.7316   -2136.1794   -2136.1794    319.08159    319.08159    77501.187    77501.187    91.039304    91.039304 
Loop time of 15.6352 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.526 ns/day, 4.343 hours/ns, 63.958 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.485     | 15.485     | 15.485     |   0.0 | 99.04
Neigh   | 0.040877   | 0.040877   | 0.040877   |   0.0 |  0.26
Comm    | 0.018405   | 0.018405   | 0.018405   |   0.0 |  0.12
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.081852   | 0.081852   | 0.081852   |   0.0 |  0.52
Other   |            | 0.009011   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2827.00 ave        2827 max        2827 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62972.0 ave       62972 max       62972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62972
Ave neighs/atom = 31.486000
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 = 312.955837190407, Press = 0.243855135316867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -2053.7316   -2053.7316   -2136.1794   -2136.1794    319.08159    319.08159    77501.187    77501.187    91.039304    91.039304 
   23000   -2055.0213   -2055.0213   -2136.6422   -2136.6422    315.88129    315.88129     77693.89     77693.89   -85.957402   -85.957402 
Loop time of 15.166 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.697 ns/day, 4.213 hours/ns, 65.937 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.019     | 15.019     | 15.019     |   0.0 | 99.03
Neigh   | 0.039162   | 0.039162   | 0.039162   |   0.0 |  0.26
Comm    | 0.018184   | 0.018184   | 0.018184   |   0.0 |  0.12
Output  | 6.6e-05    | 6.6e-05    | 6.6e-05    |   0.0 |  0.00
Modify  | 0.081238   | 0.081238   | 0.081238   |   0.0 |  0.54
Other   |            | 0.008814   |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2846.00 ave        2846 max        2846 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62636.0 ave       62636 max       62636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62636
Ave neighs/atom = 31.318000
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
77502.1300119198

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0