# 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_NaSn__MO_329881861557_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 32.2804 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.677 ns/day, 8.967 hours/ns, 30.979 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.038     | 32.038     | 32.038     |   0.0 | 99.25
Neigh   | 0.069521   | 0.069521   | 0.069521   |   0.0 |  0.22
Comm    | 0.051434   | 0.051434   | 0.051434   |   0.0 |  0.16
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.11126    | 0.11126    | 0.11126    |   0.0 |  0.34
Other   |            | 0.01025    |            |       |  0.03

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 31.9028 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.694     | 31.694     | 31.694     |   0.0 | 99.35
Neigh   | 0.051896   | 0.051896   | 0.051896   |   0.0 |  0.16
Comm    | 0.040262   | 0.040262   | 0.040262   |   0.0 |  0.13
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.1061     | 0.1061     | 0.1061     |   0.0 |  0.33
Other   |            | 0.009993   |            |       |  0.03

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 29.2765 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.951 ns/day, 8.132 hours/ns, 34.157 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.078     | 29.078     | 29.078     |   0.0 | 99.32
Neigh   | 0.043691   | 0.043691   | 0.043691   |   0.0 |  0.15
Comm    | 0.019956   | 0.019956   | 0.019956   |   0.0 |  0.07
Output  | 4.28e-05   | 4.28e-05   | 4.28e-05   |   0.0 |  0.00
Modify  | 0.12509    | 0.12509    | 0.12509    |   0.0 |  0.43
Other   |            | 0.01001    |            |       |  0.03

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 31.8369 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.714 ns/day, 8.844 hours/ns, 31.410 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    | 31.572     | 31.572     | 31.572     |   0.0 | 99.17
Neigh   | 0.10959    | 0.10959    | 0.10959    |   0.0 |  0.34
Comm    | 0.040039   | 0.040039   | 0.040039   |   0.0 |  0.13
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.10506    | 0.10506    | 0.10506    |   0.0 |  0.33
Other   |            | 0.01003    |            |       |  0.03

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 31.994 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.701 ns/day, 8.887 hours/ns, 31.256 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.816     | 31.816     | 31.816     |   0.0 | 99.44
Neigh   | 0.062625   | 0.062625   | 0.062625   |   0.0 |  0.20
Comm    | 0.019943   | 0.019943   | 0.019943   |   0.0 |  0.06
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.085977   | 0.085977   | 0.085977   |   0.0 |  0.27
Other   |            | 0.009916   |            |       |  0.03

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 33.4552 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.583 ns/day, 9.293 hours/ns, 29.891 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.231     | 33.231     | 33.231     |   0.0 | 99.33
Neigh   | 0.06357    | 0.06357    | 0.06357    |   0.0 |  0.19
Comm    | 0.019932   | 0.019932   | 0.019932   |   0.0 |  0.06
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.13047    | 0.13047    | 0.13047    |   0.0 |  0.39
Other   |            | 0.01007    |            |       |  0.03

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 31.7283 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.723 ns/day, 8.813 hours/ns, 31.518 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    | 31.484     | 31.484     | 31.484     |   0.0 | 99.23
Neigh   | 0.042087   | 0.042087   | 0.042087   |   0.0 |  0.13
Comm    | 0.020124   | 0.020124   | 0.020124   |   0.0 |  0.06
Output  | 3.88e-05   | 3.88e-05   | 3.88e-05   |   0.0 |  0.00
Modify  | 0.17159    | 0.17159    | 0.17159    |   0.0 |  0.54
Other   |            | 0.01015    |            |       |  0.03

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 31.9955 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.700 ns/day, 8.888 hours/ns, 31.254 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.763     | 31.763     | 31.763     |   0.0 | 99.27
Neigh   | 0.058135   | 0.058135   | 0.058135   |   0.0 |  0.18
Comm    | 0.020054   | 0.020054   | 0.020054   |   0.0 |  0.06
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.39
Other   |            | 0.03004    |            |       |  0.09

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 31.5315 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.740 ns/day, 8.759 hours/ns, 31.714 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.349     | 31.349     | 31.349     |   0.0 | 99.42
Neigh   | 0.042451   | 0.042451   | 0.042451   |   0.0 |  0.13
Comm    | 0.019991   | 0.019991   | 0.019991   |   0.0 |  0.06
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.11047    | 0.11047    | 0.11047    |   0.0 |  0.35
Other   |            | 0.01       |            |       |  0.03

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 35.4731 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.436 ns/day, 9.854 hours/ns, 28.190 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.187     | 35.187     | 35.187     |   0.0 | 99.19
Neigh   | 0.06215    | 0.06215    | 0.06215    |   0.0 |  0.18
Comm    | 0.020727   | 0.020727   | 0.020727   |   0.0 |  0.06
Output  | 0.0004378  | 0.0004378  | 0.0004378  |   0.0 |  0.00
Modify  | 0.19218    | 0.19218    | 0.19218    |   0.0 |  0.54
Other   |            | 0.01014    |            |       |  0.03

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 27.8231 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.105 ns/day, 7.729 hours/ns, 35.941 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    | 27.637     | 27.637     | 27.637     |   0.0 | 99.33
Neigh   | 0.046657   | 0.046657   | 0.046657   |   0.0 |  0.17
Comm    | 0.020022   | 0.020022   | 0.020022   |   0.0 |  0.07
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.089823   | 0.089823   | 0.089823   |   0.0 |  0.32
Other   |            | 0.02993    |            |       |  0.11

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 30.1165 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.869 ns/day, 8.366 hours/ns, 33.204 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.882     | 29.882     | 29.882     |   0.0 | 99.22
Neigh   | 0.065935   | 0.065935   | 0.065935   |   0.0 |  0.22
Comm    | 0.029992   | 0.029992   | 0.029992   |   0.0 |  0.10
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.12918    | 0.12918    | 0.12918    |   0.0 |  0.43
Other   |            | 0.009818   |            |       |  0.03

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 32.088 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.693 ns/day, 8.913 hours/ns, 31.164 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.816     | 31.816     | 31.816     |   0.0 | 99.15
Neigh   | 0.0624     | 0.0624     | 0.0624     |   0.0 |  0.19
Comm    | 0.060026   | 0.060026   | 0.060026   |   0.0 |  0.19
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.13987    | 0.13987    | 0.13987    |   0.0 |  0.44
Other   |            | 0.009934   |            |       |  0.03

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 31.3558 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.755 ns/day, 8.710 hours/ns, 31.892 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.132     | 31.132     | 31.132     |   0.0 | 99.29
Neigh   | 0.083644   | 0.083644   | 0.083644   |   0.0 |  0.27
Comm    | 0.040072   | 0.040072   | 0.040072   |   0.0 |  0.13
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.090043   | 0.090043   | 0.090043   |   0.0 |  0.29
Other   |            | 0.009975   |            |       |  0.03

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 27.6186 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.128 ns/day, 7.672 hours/ns, 36.207 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.295     | 27.295     | 27.295     |   0.0 | 98.83
Neigh   | 0.063424   | 0.063424   | 0.063424   |   0.0 |  0.23
Comm    | 0.020122   | 0.020122   | 0.020122   |   0.0 |  0.07
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.22987    | 0.22987    | 0.22987    |   0.0 |  0.83
Other   |            | 0.01027    |            |       |  0.04

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 30.3887 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.843 ns/day, 8.441 hours/ns, 32.907 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.187     | 30.187     | 30.187     |   0.0 | 99.34
Neigh   | 0.047059   | 0.047059   | 0.047059   |   0.0 |  0.15
Comm    | 0.020039   | 0.020039   | 0.020039   |   0.0 |  0.07
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.12461    | 0.12461    | 0.12461    |   0.0 |  0.41
Other   |            | 0.009925   |            |       |  0.03

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 29.486 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.930 ns/day, 8.191 hours/ns, 33.914 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.157     | 29.157     | 29.157     |   0.0 | 98.88
Neigh   | 0.07808    | 0.07808    | 0.07808    |   0.0 |  0.26
Comm    | 0.060104   | 0.060104   | 0.060104   |   0.0 |  0.20
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.18082    | 0.18082    | 0.18082    |   0.0 |  0.61
Other   |            | 0.01004    |            |       |  0.03

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 27.9859 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.087 ns/day, 7.774 hours/ns, 35.732 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.796     | 27.796     | 27.796     |   0.0 | 99.32
Neigh   | 0.06457    | 0.06457    | 0.06457    |   0.0 |  0.23
Comm    | 0.020004   | 0.020004   | 0.020004   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.095469   | 0.095469   | 0.095469   |   0.0 |  0.34
Other   |            | 0.009919   |            |       |  0.04

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 24.9448 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.464 ns/day, 6.929 hours/ns, 40.089 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.776     | 24.776     | 24.776     |   0.0 | 99.32
Neigh   | 0.044134   | 0.044134   | 0.044134   |   0.0 |  0.18
Comm    | 0.020122   | 0.020122   | 0.020122   |   0.0 |  0.08
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.09412    | 0.09412    | 0.09412    |   0.0 |  0.38
Other   |            | 0.01006    |            |       |  0.04

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 24.6708 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.502 ns/day, 6.853 hours/ns, 40.534 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.486     | 24.486     | 24.486     |   0.0 | 99.25
Neigh   | 0.063826   | 0.063826   | 0.063826   |   0.0 |  0.26
Comm    | 0.021289   | 0.021289   | 0.021289   |   0.0 |  0.09
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.089327   | 0.089327   | 0.089327   |   0.0 |  0.36
Other   |            | 0.009936   |            |       |  0.04

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 24.2666 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.560 ns/day, 6.741 hours/ns, 41.209 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    | 24.079     | 24.079     | 24.079     |   0.0 | 99.23
Neigh   | 0.043587   | 0.043587   | 0.043587   |   0.0 |  0.18
Comm    | 0.041078   | 0.041078   | 0.041078   |   0.0 |  0.17
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.092622   | 0.092622   | 0.092622   |   0.0 |  0.38
Other   |            | 0.01008    |            |       |  0.04

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 24.8965 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.470 ns/day, 6.916 hours/ns, 40.166 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.675     | 24.675     | 24.675     |   0.0 | 99.11
Neigh   | 0.084676   | 0.084676   | 0.084676   |   0.0 |  0.34
Comm    | 0.02009    | 0.02009    | 0.02009    |   0.0 |  0.08
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10654    | 0.10654    | 0.10654    |   0.0 |  0.43
Other   |            | 0.01009    |            |       |  0.04

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 23.7013 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.645 ns/day, 6.584 hours/ns, 42.192 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.499     | 23.499     | 23.499     |   0.0 | 99.14
Neigh   | 0.063218   | 0.063218   | 0.063218   |   0.0 |  0.27
Comm    | 0.019801   | 0.019801   | 0.019801   |   0.0 |  0.08
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.089875   | 0.089875   | 0.089875   |   0.0 |  0.38
Other   |            | 0.02985    |            |       |  0.13

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