# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.368100389838219*${_u_distance}
variable latticeconst_converted equal 3.368100389838219*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.36810038983822
Lattice spacing in x,y,z = 3.3681 3.3681 3.3681
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.681 33.681 33.681)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000293016 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 38208.068427331    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38208.068427331/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38208.068427331/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 38208.068427331/(1*1*${_u_distance})
variable      V0_metal equal 38208.068427331/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 38208.068427331*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 38208.068427331 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43738.374   -43738.374   -43819.289   -43819.289       313.15       313.15    38208.068    38208.068    2262.0724    2262.0724 
    1000   -44472.598   -44472.598   -44555.286   -44555.286    320.01264    320.01264    37963.094    37963.094   -1018.6928   -1018.6928 
Loop time of 54.6142 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.582 ns/day, 15.171 hours/ns, 18.310 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.722     | 52.722     | 52.722     |   0.0 | 96.53
Neigh   | 1.0044     | 1.0044     | 1.0044     |   0.0 |  1.84
Comm    | 0.47155    | 0.47155    | 0.47155    |   0.0 |  0.86
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26618    | 0.26618    | 0.26618    |   0.0 |  0.49
Other   |            | 0.1504     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20066 ave 20066 max 20066 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82267e+06 ave 3.82267e+06 max 3.82267e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3822666
Ave neighs/atom = 1911.33
Neighbor list builds = 4
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) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -44472.598   -44472.598   -44555.286   -44555.286    320.01264    320.01264    37963.094    37963.094   -1018.6928   -1018.6928 
    2000   -44570.457   -44570.457   -44644.595   -44644.595    286.92184    286.92184    37897.696    37897.696    4445.5425    4445.5425 
Loop time of 53.2153 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.624 ns/day, 14.782 hours/ns, 18.792 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.087     | 52.087     | 52.087     |   0.0 | 97.88
Neigh   | 0.23826    | 0.23826    | 0.23826    |   0.0 |  0.45
Comm    | 0.44309    | 0.44309    | 0.44309    |   0.0 |  0.83
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.34664    | 0.34664    | 0.34664    |   0.0 |  0.65
Other   |            | 0.09998    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20098 ave 20098 max 20098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82829e+06 ave 3.82829e+06 max 3.82829e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828294
Ave neighs/atom = 1914.15
Neighbor list builds = 1
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) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -44570.457   -44570.457   -44644.595   -44644.595    286.92184    286.92184    37897.696    37897.696    4445.5425    4445.5425 
    3000   -44556.857   -44556.857   -44641.193   -44641.193    326.38993    326.38993    37926.206    37926.206   -6425.1623   -6425.1623 
Loop time of 50.7006 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.704 ns/day, 14.084 hours/ns, 19.724 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.916     | 49.916     | 49.916     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45694    | 0.45694    | 0.45694    |   0.0 |  0.90
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28772    | 0.28772    | 0.28772    |   0.0 |  0.57
Other   |            | 0.04007    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20109 ave 20109 max 20109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82938e+06 ave 3.82938e+06 max 3.82938e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3829378
Ave neighs/atom = 1914.69
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -44556.857   -44556.857   -44641.193   -44641.193    326.38993    326.38993    37926.206    37926.206   -6425.1623   -6425.1623 
    4000   -44568.208   -44568.208   -44645.854   -44645.854    300.49639    300.49639    37899.089    37899.089    4138.8703    4138.8703 
Loop time of 49.0639 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.761 ns/day, 13.629 hours/ns, 20.382 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.545     | 48.545     | 48.545     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25151    | 0.25151    | 0.25151    |   0.0 |  0.51
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20713    | 0.20713    | 0.20713    |   0.0 |  0.42
Other   |            | 0.05997    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20062 ave 20062 max 20062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82646e+06 ave 3.82646e+06 max 3.82646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3826464
Ave neighs/atom = 1913.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -44568.208   -44568.208   -44645.854   -44645.854    300.49639    300.49639    37899.089    37899.089    4138.8703    4138.8703 
    5000   -44559.389   -44559.389   -44646.609   -44646.609    337.55095    337.55095    37912.082    37912.082   -1799.5724   -1799.5724 
Loop time of 45.7885 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.887 ns/day, 12.719 hours/ns, 21.840 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.187     | 45.187     | 45.187     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30758    | 0.30758    | 0.30758    |   0.0 |  0.67
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23377    | 0.23377    | 0.23377    |   0.0 |  0.51
Other   |            | 0.05973    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20068 ave 20068 max 20068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82888e+06 ave 3.82888e+06 max 3.82888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828884
Ave neighs/atom = 1914.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 321.000719727859, Press = -294.114149549887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -44559.389   -44559.389   -44646.609   -44646.609    337.55095    337.55095    37912.082    37912.082   -1799.5724   -1799.5724 
    6000   -44565.273   -44565.273   -44648.319   -44648.319    321.39753    321.39753    37916.053    37916.053   -3981.2357   -3981.2357 
Loop time of 43.3493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.993 ns/day, 12.041 hours/ns, 23.068 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.893     | 42.893     | 42.893     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21099    | 0.21099    | 0.21099    |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22569    | 0.22569    | 0.22569    |   0.0 |  0.52
Other   |            | 0.01971    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20034 ave 20034 max 20034 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82736e+06 ave 3.82736e+06 max 3.82736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827364
Ave neighs/atom = 1913.68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.762255583825, Press = 2.88090445105104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -44565.273   -44565.273   -44648.319   -44648.319    321.39753    321.39753    37916.053    37916.053   -3981.2357   -3981.2357 
    7000   -44563.777   -44563.777   -44644.932   -44644.932    314.07685    314.07685    37889.506    37889.506    7187.1772    7187.1772 
Loop time of 42.4394 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.036 ns/day, 11.789 hours/ns, 23.563 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.869     | 41.869     | 41.869     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27053    | 0.27053    | 0.27053    |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25947    | 0.25947    | 0.25947    |   0.0 |  0.61
Other   |            | 0.03989    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20062 ave 20062 max 20062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82779e+06 ave 3.82779e+06 max 3.82779e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827794
Ave neighs/atom = 1913.9
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.691392875352, Press = -18.0870490201784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -44563.777   -44563.777   -44644.932   -44644.932    314.07685    314.07685    37889.506    37889.506    7187.1772    7187.1772 
    8000   -44561.178   -44561.178   -44644.691   -44644.691    323.20454    323.20454    37908.394    37908.394   -79.195611   -79.195611 
Loop time of 38.0575 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.270 ns/day, 10.572 hours/ns, 26.276 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.676     | 37.676     | 37.676     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20953    | 0.20953    | 0.20953    |   0.0 |  0.55
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.15176    | 0.15176    | 0.15176    |   0.0 |  0.40
Other   |            | 0.01969    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20085 ave 20085 max 20085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82927e+06 ave 3.82927e+06 max 3.82927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3829274
Ave neighs/atom = 1914.64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.000851016174, Press = -10.8050740260267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -44561.178   -44561.178   -44644.691   -44644.691    323.20454    323.20454    37908.394    37908.394   -79.195611   -79.195611 
    9000   -44566.439   -44566.439   -44645.703   -44645.703     306.7596     306.7596    37914.006    37914.006   -2505.6656   -2505.6656 
Loop time of 39.5115 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.187 ns/day, 10.975 hours/ns, 25.309 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.909     | 38.909     | 38.909     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2495     | 0.2495     | 0.2495     |   0.0 |  0.63
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.26317    | 0.26317    | 0.26317    |   0.0 |  0.67
Other   |            | 0.08999    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20027 ave 20027 max 20027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82792e+06 ave 3.82792e+06 max 3.82792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827920
Ave neighs/atom = 1913.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.330295690725, Press = 1.53880187643487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -44566.439   -44566.439   -44645.703   -44645.703     306.7596     306.7596    37914.006    37914.006   -2505.6656   -2505.6656 
   10000   -44559.942   -44559.942   -44642.733   -44642.733    320.41115    320.41115    37885.861    37885.861      10667.3      10667.3 
Loop time of 39.357 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.195 ns/day, 10.933 hours/ns, 25.408 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.745     | 38.745     | 38.745     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31027    | 0.31027    | 0.31027    |   0.0 |  0.79
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.28234    | 0.28234    | 0.28234    |   0.0 |  0.72
Other   |            | 0.01969    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20061 ave 20061 max 20061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82696e+06 ave 3.82696e+06 max 3.82696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3826960
Ave neighs/atom = 1913.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.220228292942, Press = 0.770053133705618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -44559.942   -44559.942   -44642.733   -44642.733    320.41115    320.41115    37885.861    37885.861      10667.3      10667.3 
   11000     -44565.9     -44565.9   -44644.202   -44644.202    303.03535    303.03535    37923.503    37923.503    -5361.154    -5361.154 
Loop time of 39.4467 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.190 ns/day, 10.957 hours/ns, 25.351 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.914     | 38.914     | 38.914     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24962    | 0.24962    | 0.24962    |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24286    | 0.24286    | 0.24286    |   0.0 |  0.62
Other   |            | 0.03984    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20065 ave 20065 max 20065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82981e+06 ave 3.82981e+06 max 3.82981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3829814
Ave neighs/atom = 1914.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139516492974, Press = -8.84241414198638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -44565.9     -44565.9   -44644.202   -44644.202    303.03535    303.03535    37923.503    37923.503    -5361.154    -5361.154 
   12000   -44562.369   -44562.369   -44641.787   -44641.787    307.35462    307.35462    37919.333    37919.333   -3224.7074   -3224.7074 
Loop time of 45.0091 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.920 ns/day, 12.503 hours/ns, 22.218 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.316     | 44.316     | 44.316     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35968    | 0.35968    | 0.35968    |   0.0 |  0.80
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27297    | 0.27297    | 0.27297    |   0.0 |  0.61
Other   |            | 0.05999    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20070 ave 20070 max 20070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82615e+06 ave 3.82615e+06 max 3.82615e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3826152
Ave neighs/atom = 1913.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.261177078653, Press = -1.73698535086253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -44562.369   -44562.369   -44641.787   -44641.787    307.35462    307.35462    37919.333    37919.333   -3224.7074   -3224.7074 
   13000   -44563.065   -44563.065   -44643.583   -44643.583    311.61322    311.61322    37905.955    37905.955    1660.5161    1660.5161 
Loop time of 43.9765 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.965 ns/day, 12.216 hours/ns, 22.739 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.433     | 43.433     | 43.433     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24944    | 0.24944    | 0.24944    |   0.0 |  0.57
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.27453    | 0.27453    | 0.27453    |   0.0 |  0.62
Other   |            | 0.01981    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20061 ave 20061 max 20061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82713e+06 ave 3.82713e+06 max 3.82713e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827132
Ave neighs/atom = 1913.57
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.107202438852, Press = -2.99395888592486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -44563.065   -44563.065   -44643.583   -44643.583    311.61322    311.61322    37905.955    37905.955    1660.5161    1660.5161 
   14000   -44565.294   -44565.294   -44645.363   -44645.363    309.87726    309.87726    37932.932    37932.932   -9627.8523   -9627.8523 
Loop time of 43.5163 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.985 ns/day, 12.088 hours/ns, 22.980 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.012     | 43.012     | 43.012     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22988    | 0.22988    | 0.22988    |   0.0 |  0.53
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19391    | 0.19391    | 0.19391    |   0.0 |  0.45
Other   |            | 0.08015    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20074 ave 20074 max 20074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82781e+06 ave 3.82781e+06 max 3.82781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827812
Ave neighs/atom = 1913.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.208292702132, Press = -10.0606426628157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -44565.294   -44565.294   -44645.363   -44645.363    309.87726    309.87726    37932.932    37932.932   -9627.8523   -9627.8523 
   15000    -44561.01    -44561.01   -44641.142   -44641.142    310.11979    310.11979    37909.267    37909.267    928.47955    928.47955 
Loop time of 43.2306 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.999 ns/day, 12.008 hours/ns, 23.132 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.617     | 42.617     | 42.617     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23443    | 0.23443    | 0.23443    |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33923    | 0.33923    | 0.33923    |   0.0 |  0.78
Other   |            | 0.03987    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20064 ave 20064 max 20064 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82557e+06 ave 3.82557e+06 max 3.82557e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3825568
Ave neighs/atom = 1912.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.154747970633, Press = 3.8634193422033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -44561.01    -44561.01   -44641.142   -44641.142    310.11979    310.11979    37909.267    37909.267    928.47955    928.47955 
   16000    -44565.97    -44565.97   -44645.666   -44645.666    308.43214    308.43214    37905.506    37905.506    1439.4819    1439.4819 
Loop time of 44.8986 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.924 ns/day, 12.472 hours/ns, 22.272 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.321     | 44.321     | 44.321     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3226     | 0.3226     | 0.3226     |   0.0 |  0.72
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23468    | 0.23468    | 0.23468    |   0.0 |  0.52
Other   |            | 0.01997    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20071 ave 20071 max 20071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.8277e+06 ave 3.8277e+06 max 3.8277e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827702
Ave neighs/atom = 1913.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158220216303, Press = -2.31978426353961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -44565.97    -44565.97   -44645.666   -44645.666    308.43214    308.43214    37905.506    37905.506    1439.4819    1439.4819 
   17000   -44561.859   -44561.859   -44645.099   -44645.099    322.14704    322.14704    37911.271    37911.271   -1016.8163   -1016.8163 
Loop time of 42.286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.043 ns/day, 11.746 hours/ns, 23.649 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.732     | 41.732     | 41.732     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30516    | 0.30516    | 0.30516    |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22891    | 0.22891    | 0.22891    |   0.0 |  0.54
Other   |            | 0.02014    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20055 ave 20055 max 20055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82802e+06 ave 3.82802e+06 max 3.82802e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828020
Ave neighs/atom = 1914.01
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.20156231093, Press = -1.92297540298248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -44561.859   -44561.859   -44645.099   -44645.099    322.14704    322.14704    37911.271    37911.271   -1016.8163   -1016.8163 
   18000   -44563.852   -44563.852    -44645.22    -44645.22    314.90582    314.90582    37910.481    37910.481   -157.29558   -157.29558 
Loop time of 43.0538 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.007 ns/day, 11.959 hours/ns, 23.227 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.429     | 42.429     | 42.429     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32994    | 0.32994    | 0.32994    |   0.0 |  0.77
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21425    | 0.21425    | 0.21425    |   0.0 |  0.50
Other   |            | 0.08035    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20069 ave 20069 max 20069 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82754e+06 ave 3.82754e+06 max 3.82754e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827542
Ave neighs/atom = 1913.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.120973146412, Press = 2.36143695699067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -44563.852   -44563.852    -44645.22    -44645.22    314.90582    314.90582    37910.481    37910.481   -157.29558   -157.29558 
   19000   -44564.012   -44564.012    -44646.01    -44646.01    317.33883    317.33883    37899.268    37899.268    3815.3791    3815.3791 
Loop time of 43.8742 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.969 ns/day, 12.187 hours/ns, 22.792 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.309     | 43.309     | 43.309     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25986    | 0.25986    | 0.25986    |   0.0 |  0.59
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23492    | 0.23492    | 0.23492    |   0.0 |  0.54
Other   |            | 0.07028    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20070 ave 20070 max 20070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82859e+06 ave 3.82859e+06 max 3.82859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828586
Ave neighs/atom = 1914.29
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.113422174248, Press = -3.89041386814009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -44564.012   -44564.012    -44646.01    -44646.01    317.33883    317.33883    37899.268    37899.268    3815.3791    3815.3791 
   20000   -44561.784   -44561.784   -44642.689   -44642.689    313.10835    313.10835    37909.911    37909.911    252.82021    252.82021 
Loop time of 42.611 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.836 hours/ns, 23.468 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.072     | 42.072     | 42.072     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26911    | 0.26911    | 0.26911    |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2094     | 0.2094     | 0.2094     |   0.0 |  0.49
Other   |            | 0.06022    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20071 ave 20071 max 20071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82883e+06 ave 3.82883e+06 max 3.82883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3828834
Ave neighs/atom = 1914.42
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.171355033087, Press = -1.36981918825464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -44561.784   -44561.784   -44642.689   -44642.689    313.10835    313.10835    37909.911    37909.911    252.82021    252.82021 
   21000    -44565.17    -44565.17   -44643.453   -44643.453    302.96458    302.96458    37908.981    37908.981    583.99183    583.99183 
Loop time of 41.0544 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.105 ns/day, 11.404 hours/ns, 24.358 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.554     | 40.554     | 40.554     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31502    | 0.31502    | 0.31502    |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16526    | 0.16526    | 0.16526    |   0.0 |  0.40
Other   |            | 0.01996    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    20058 ave 20058 max 20058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.82776e+06 ave 3.82776e+06 max 3.82776e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3827760
Ave neighs/atom = 1913.88
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
37909.4752741768

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0