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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.050199627876282*${_u_distance}
variable latticeconst_converted equal 4.050199627876282*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05019962787628
Lattice spacing in x,y,z = 4.0502 4.0502 4.0502
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.502 40.502 40.502)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000339985 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66439.9486729232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*1*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.9486729232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.9486729232 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14189.153   -14189.153   -14320.009   -14320.009       253.15       253.15    66439.949    66439.949     2103.657     2103.657 
    1000   -14024.693   -14024.693    -14159.96    -14159.96    261.68309    261.68309    69565.737    69565.737   -1492.3911   -1492.3911 
Loop time of 25.1644 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.433 ns/day, 6.990 hours/ns, 39.739 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.605     | 24.605     | 24.605     |   0.0 | 97.78
Neigh   | 0.05563    | 0.05563    | 0.05563    |   0.0 |  0.22
Comm    | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.61
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.30796    | 0.30796    | 0.30796    |   0.0 |  1.22
Other   |            | 0.04108    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7975 ave 7975 max 7975 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:  562566 ave 562566 max 562566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562566
Ave neighs/atom = 140.642
Neighbor list builds = 2
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14024.693   -14024.693    -14159.96    -14159.96    261.68309    261.68309    69565.737    69565.737   -1492.3911   -1492.3911 
    2000   -14038.853   -14038.853   -14166.402   -14166.402    246.75247    246.75247    69194.871    69194.871    491.46418    491.46418 
Loop time of 25.7367 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.357 ns/day, 7.149 hours/ns, 38.855 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.158     | 25.158     | 25.158     |   0.0 | 97.75
Neigh   | 0.038704   | 0.038704   | 0.038704   |   0.0 |  0.15
Comm    | 0.092959   | 0.092959   | 0.092959   |   0.0 |  0.36
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4066     | 0.4066     | 0.4066     |   0.0 |  1.58
Other   |            | 0.04083    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8020 ave 8020 max 8020 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:  562798 ave 562798 max 562798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562798
Ave neighs/atom = 140.7
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14038.853   -14038.853   -14166.402   -14166.402    246.75247    246.75247    69194.871    69194.871    491.46418    491.46418 
    3000   -14037.777   -14037.777   -14167.706   -14167.706      251.357      251.357    69216.223    69216.223     554.7925     554.7925 
Loop time of 25.9421 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.330 ns/day, 7.206 hours/ns, 38.547 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.408     | 25.408     | 25.408     |   0.0 | 97.94
Neigh   | 0.11301    | 0.11301    | 0.11301    |   0.0 |  0.44
Comm    | 0.093434   | 0.093434   | 0.093434   |   0.0 |  0.36
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.30743    | 0.30743    | 0.30743    |   0.0 |  1.19
Other   |            | 0.02068    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7994 ave 7994 max 7994 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:  562280 ave 562280 max 562280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562280
Ave neighs/atom = 140.57
Neighbor list builds = 3
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14037.777   -14037.777   -14167.706   -14167.706      251.357      251.357    69216.223    69216.223     554.7925     554.7925 
    4000   -14035.241   -14035.241   -14166.998   -14166.998    254.89411    254.89411    69255.762    69255.762    21.253634    21.253634 
Loop time of 23.0247 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.752 ns/day, 6.396 hours/ns, 43.432 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.396     | 22.396     | 22.396     |   0.0 | 97.27
Neigh   | 0.07572    | 0.07572    | 0.07572    |   0.0 |  0.33
Comm    | 0.20456    | 0.20456    | 0.20456    |   0.0 |  0.89
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.32712    | 0.32712    | 0.32712    |   0.0 |  1.42
Other   |            | 0.02084    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8021 ave 8021 max 8021 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:  562490 ave 562490 max 562490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562490
Ave neighs/atom = 140.623
Neighbor list builds = 2
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14035.241   -14035.241   -14166.998   -14166.998    254.89411    254.89411    69255.762    69255.762    21.253634    21.253634 
    5000   -14038.055   -14038.055   -14166.209   -14166.209    247.92304    247.92304    69239.028    69239.028     331.5637     331.5637 
Loop time of 28.8929 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.026 hours/ns, 34.611 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.258     | 28.258     | 28.258     |   0.0 | 97.80
Neigh   | 0.041046   | 0.041046   | 0.041046   |   0.0 |  0.14
Comm    | 0.11324    | 0.11324    | 0.11324    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43913    | 0.43913    | 0.43913    |   0.0 |  1.52
Other   |            | 0.04137    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8048 ave 8048 max 8048 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:  562456 ave 562456 max 562456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562456
Ave neighs/atom = 140.614
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 = 253.655861423951, Press = 32.92201774327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14038.055   -14038.055   -14166.209   -14166.209    247.92304    247.92304    69239.028    69239.028     331.5637     331.5637 
    6000    -14034.73    -14034.73   -14168.522   -14168.522    258.83039    258.83039    69287.827    69287.827   -495.93911   -495.93911 
Loop time of 33.1089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.610 ns/day, 9.197 hours/ns, 30.203 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.42      | 32.42      | 32.42      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51428    | 0.51428    | 0.51428    |   0.0 |  1.55
Other   |            | 0.04137    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8029 ave 8029 max 8029 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:  562418 ave 562418 max 562418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562418
Ave neighs/atom = 140.605
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 = 253.556845453561, Press = -11.0255924907659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -14034.73    -14034.73   -14168.522   -14168.522    258.83039    258.83039    69287.827    69287.827   -495.93911   -495.93911 
    7000   -14039.261   -14039.261   -14168.108   -14168.108    249.26468    249.26468    69362.116    69362.116    -1145.987    -1145.987 
Loop time of 31.3653 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.755 ns/day, 8.713 hours/ns, 31.882 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.562     | 30.562     | 30.562     |   0.0 | 97.44
Neigh   | 0.16884    | 0.16884    | 0.16884    |   0.0 |  0.54
Comm    | 0.11421    | 0.11421    | 0.11421    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45847    | 0.45847    | 0.45847    |   0.0 |  1.46
Other   |            | 0.06138    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7991 ave 7991 max 7991 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:  561694 ave 561694 max 561694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561694
Ave neighs/atom = 140.423
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 = 252.993992057252, Press = -17.9718120712642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14039.261   -14039.261   -14168.108   -14168.108    249.26468    249.26468    69362.116    69362.116    -1145.987    -1145.987 
    8000   -14034.808   -14034.808   -14166.099   -14166.099     253.9908     253.9908    69201.485    69201.485    749.93855    749.93855 
Loop time of 33.3235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.593 ns/day, 9.257 hours/ns, 30.009 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.609     | 32.609     | 32.609     |   0.0 | 97.86
Neigh   | 0.11847    | 0.11847    | 0.11847    |   0.0 |  0.36
Comm    | 0.21681    | 0.21681    | 0.21681    |   0.0 |  0.65
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3176     | 0.3176     | 0.3176     |   0.0 |  0.95
Other   |            | 0.06114    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8035 ave 8035 max 8035 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:  562310 ave 562310 max 562310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562310
Ave neighs/atom = 140.577
Neighbor list builds = 2
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 = 253.250858298115, Press = -7.17612166562759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14034.808   -14034.808   -14166.099   -14166.099     253.9908     253.9908    69201.485    69201.485    749.93855    749.93855 
    9000   -14036.668   -14036.668   -14167.477   -14167.477    253.06042    253.06042    69291.304    69291.304   -341.17997   -341.17997 
Loop time of 31.8364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.843 hours/ns, 31.411 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.058     | 31.058     | 31.058     |   0.0 | 97.55
Neigh   | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.47
Comm    | 0.13376    | 0.13376    | 0.13376    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.473      | 0.473      | 0.473      |   0.0 |  1.49
Other   |            | 0.02104    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8012 ave 8012 max 8012 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:  562748 ave 562748 max 562748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562748
Ave neighs/atom = 140.687
Neighbor list builds = 3
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 = 253.040532942372, Press = -5.42774940741684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14036.668   -14036.668   -14167.477   -14167.477    253.06042    253.06042    69291.304    69291.304   -341.17997   -341.17997 
   10000   -14036.965   -14036.965   -14168.415   -14168.415    254.29995    254.29995    69321.644    69321.644   -745.84628   -745.84628 
Loop time of 28.6729 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.013 ns/day, 7.965 hours/ns, 34.876 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.852     | 27.852     | 27.852     |   0.0 | 97.14
Neigh   | 0.082094   | 0.082094   | 0.082094   |   0.0 |  0.29
Comm    | 0.13331    | 0.13331    | 0.13331    |   0.0 |  0.46
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.55451    | 0.55451    | 0.55451    |   0.0 |  1.93
Other   |            | 0.05133    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7989 ave 7989 max 7989 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:  562018 ave 562018 max 562018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562018
Ave neighs/atom = 140.505
Neighbor list builds = 3
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 = 252.838919084022, Press = -2.37286865632105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14036.965   -14036.965   -14168.415   -14168.415    254.29995    254.29995    69321.644    69321.644   -745.84628   -745.84628 
   11000    -14032.99    -14032.99   -14165.761   -14165.761    256.85493    256.85493    69305.472    69305.472   -156.80134   -156.80134 
Loop time of 34.1564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.530 ns/day, 9.488 hours/ns, 29.277 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.422     | 33.422     | 33.422     |   0.0 | 97.85
Neigh   | 0.035723   | 0.035723   | 0.035723   |   0.0 |  0.10
Comm    | 0.17548    | 0.17548    | 0.17548    |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46196    | 0.46196    | 0.46196    |   0.0 |  1.35
Other   |            | 0.06131    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7984 ave 7984 max 7984 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:  562462 ave 562462 max 562462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562462
Ave neighs/atom = 140.615
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 = 252.980918511356, Press = -2.82877859519238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -14032.99    -14032.99   -14165.761   -14165.761    256.85493    256.85493    69305.472    69305.472   -156.80134   -156.80134 
   12000   -14038.737   -14038.737   -14169.434   -14169.434      252.841      252.841    69310.128    69310.128    -671.4895    -671.4895 
Loop time of 34.0809 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.535 ns/day, 9.467 hours/ns, 29.342 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.207     | 33.207     | 33.207     |   0.0 | 97.43
Neigh   | 0.12888    | 0.12888    | 0.12888    |   0.0 |  0.38
Comm    | 0.1744     | 0.1744     | 0.1744     |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44927    | 0.44927    | 0.44927    |   0.0 |  1.32
Other   |            | 0.1216     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7978 ave 7978 max 7978 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:  562414 ave 562414 max 562414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562414
Ave neighs/atom = 140.603
Neighbor list builds = 2
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 = 253.087801323845, Press = 0.278508279296607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14038.737   -14038.737   -14169.434   -14169.434      252.841      252.841    69310.128    69310.128    -671.4895    -671.4895 
   13000   -14034.662   -14034.662   -14166.646   -14166.646    255.33131    255.33131    69207.297    69207.297    382.43606    382.43606 
Loop time of 34.2218 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.525 ns/day, 9.506 hours/ns, 29.221 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.36      | 33.36      | 33.36      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60643    | 0.60643    | 0.60643    |   0.0 |  1.77
Other   |            | 0.1018     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7998 ave 7998 max 7998 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:  561928 ave 561928 max 561928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561928
Ave neighs/atom = 140.482
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 = 253.089936096253, Press = 1.85631970858451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14034.662   -14034.662   -14166.646   -14166.646    255.33131    255.33131    69207.297    69207.297    382.43606    382.43606 
   14000   -14031.859   -14031.859   -14165.618   -14165.618    258.76523    258.76523    69239.509    69239.509    557.65501    557.65501 
Loop time of 32.6177 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.658 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.973     | 31.973     | 31.973     |   0.0 | 98.02
Neigh   | 0.055048   | 0.055048   | 0.055048   |   0.0 |  0.17
Comm    | 0.053627   | 0.053627   | 0.053627   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49453    | 0.49453    | 0.49453    |   0.0 |  1.52
Other   |            | 0.04142    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8031 ave 8031 max 8031 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:  562584 ave 562584 max 562584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562584
Ave neighs/atom = 140.646
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 = 253.193398006581, Press = -1.35015643402779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14031.859   -14031.859   -14165.618   -14165.618    258.76523    258.76523    69239.509    69239.509    557.65501    557.65501 
   15000   -14032.144   -14032.144   -14165.773   -14165.773    258.51543    258.51543    69190.736    69190.736     840.8272     840.8272 
Loop time of 34.4677 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.574 hours/ns, 29.013 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    | 33.698     | 33.698     | 33.698     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093332   | 0.093332   | 0.093332   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57485    | 0.57485    | 0.57485    |   0.0 |  1.67
Other   |            | 0.1015     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7958 ave 7958 max 7958 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:  562726 ave 562726 max 562726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562726
Ave neighs/atom = 140.681
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 = 253.189754437187, Press = 3.54735392193027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14032.144   -14032.144   -14165.773   -14165.773    258.51543    258.51543    69190.736    69190.736     840.8272     840.8272 
   16000   -14037.088   -14037.088   -14168.501   -14168.501    254.22696    254.22696    69203.884    69203.884    440.85658    440.85658 
Loop time of 34.1712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.528 ns/day, 9.492 hours/ns, 29.264 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.32      | 33.32      | 33.32      |   0.0 | 97.51
Neigh   | 0.26786    | 0.26786    | 0.26786    |   0.0 |  0.78
Comm    | 0.13497    | 0.13497    | 0.13497    |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40694    | 0.40694    | 0.40694    |   0.0 |  1.19
Other   |            | 0.04095    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7974 ave 7974 max 7974 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:  561982 ave 561982 max 561982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561982
Ave neighs/atom = 140.495
Neighbor list builds = 6
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 = 253.268517311974, Press = -4.54999156059102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14037.088   -14037.088   -14168.501   -14168.501    254.22696    254.22696    69203.884    69203.884    440.85658    440.85658 
   17000   -14032.103   -14032.103   -14165.564   -14165.564    258.18865    258.18865    69320.031    69320.031   -301.52214   -301.52214 
Loop time of 31.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.737 ns/day, 8.768 hours/ns, 31.680 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.845     | 30.845     | 30.845     |   0.0 | 97.72
Neigh   | 0.043456   | 0.043456   | 0.043456   |   0.0 |  0.14
Comm    | 0.14405    | 0.14405    | 0.14405    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49177    | 0.49177    | 0.49177    |   0.0 |  1.56
Other   |            | 0.0415     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7972 ave 7972 max 7972 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:  562112 ave 562112 max 562112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562112
Ave neighs/atom = 140.528
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 = 253.316196397639, Press = -1.23164992041118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14032.103   -14032.103   -14165.564   -14165.564    258.18865    258.18865    69320.031    69320.031   -301.52214   -301.52214 
   18000     -14038.7     -14038.7   -14167.364   -14167.364    248.90865    248.90865    69257.487    69257.487    188.43108    188.43108 
Loop time of 30.9831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.606 hours/ns, 32.276 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.037     | 30.037     | 30.037     |   0.0 | 96.94
Neigh   | 0.15545    | 0.15545    | 0.15545    |   0.0 |  0.50
Comm    | 0.11383    | 0.11383    | 0.11383    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.63596    | 0.63596    | 0.63596    |   0.0 |  2.05
Other   |            | 0.04127    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8030 ave 8030 max 8030 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:  562028 ave 562028 max 562028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562028
Ave neighs/atom = 140.507
Neighbor list builds = 3
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 = 253.283296581194, Press = -1.50364157235169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000     -14038.7     -14038.7   -14167.364   -14167.364    248.90865    248.90865    69257.487    69257.487    188.43108    188.43108 
   19000   -14033.727   -14033.727   -14166.252   -14166.252     256.3777     256.3777    69230.041    69230.041    445.83548    445.83548 
Loop time of 30.7962 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.806 ns/day, 8.555 hours/ns, 32.472 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.138     | 30.138     | 30.138     |   0.0 | 97.86
Neigh   | 0.035626   | 0.035626   | 0.035626   |   0.0 |  0.12
Comm    | 0.19356    | 0.19356    | 0.19356    |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40715    | 0.40715    | 0.40715    |   0.0 |  1.32
Other   |            | 0.02138    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7996 ave 7996 max 7996 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:  562420 ave 562420 max 562420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562420
Ave neighs/atom = 140.605
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 = 253.249298345357, Press = -0.311602611624589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14033.727   -14033.727   -14166.252   -14166.252     256.3777     256.3777    69230.041    69230.041    445.83548    445.83548 
   20000   -14042.695   -14042.695   -14169.463   -14169.463    245.24222    245.24222    69182.139    69182.139    301.11238    301.11238 
Loop time of 28.5066 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.031 ns/day, 7.919 hours/ns, 35.080 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.888     | 27.888     | 27.888     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10269    | 0.10269    | 0.10269    |   0.0 |  0.36
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.4547     | 0.4547     | 0.4547     |   0.0 |  1.60
Other   |            | 0.06171    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8045 ave 8045 max 8045 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:  562394 ave 562394 max 562394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562394
Ave neighs/atom = 140.599
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 = 253.173940942577, Press = -0.748219322979098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14042.695   -14042.695   -14169.463   -14169.463    245.24222    245.24222    69182.139    69182.139    301.11238    301.11238 
   21000   -14034.469   -14034.469   -14164.461   -14164.461    251.47817    251.47817    69284.146    69284.146    250.69935    250.69935 
Loop time of 29.1186 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.967 ns/day, 8.088 hours/ns, 34.342 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.49      | 28.49      | 28.49      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072938   | 0.072938   | 0.072938   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49468    | 0.49468    | 0.49468    |   0.0 |  1.70
Other   |            | 0.06135    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8038 ave 8038 max 8038 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:  562500 ave 562500 max 562500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562500
Ave neighs/atom = 140.625
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 = 253.12822101383, Press = -1.07211873911382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14034.469   -14034.469   -14164.461   -14164.461    251.47817    251.47817    69284.146    69284.146    250.69935    250.69935 
   22000   -14032.746   -14032.746   -14164.654   -14164.654    255.18543    255.18543    69262.016    69262.016    300.38558    300.38558 
Loop time of 29.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.235 hours/ns, 33.732 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.811     | 28.811     | 28.811     |   0.0 | 97.19
Neigh   | 0.22073    | 0.22073    | 0.22073    |   0.0 |  0.74
Comm    | 0.097058   | 0.097058   | 0.097058   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43524    | 0.43524    | 0.43524    |   0.0 |  1.47
Other   |            | 0.08131    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7993 ave 7993 max 7993 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:  562690 ave 562690 max 562690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562690
Ave neighs/atom = 140.673
Neighbor list builds = 5
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 = 253.156876545609, Press = 1.01974875460222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14032.746   -14032.746   -14164.654   -14164.654    255.18543    255.18543    69262.016    69262.016    300.38558    300.38558 
   23000   -14042.042   -14042.042    -14170.94    -14170.94    249.36131    249.36131     69113.13     69113.13    656.25583    656.25583 
Loop time of 29.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.976 ns/day, 8.065 hours/ns, 34.441 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.397     | 28.397     | 28.397     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13342    | 0.13342    | 0.13342    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44316    | 0.44316    | 0.44316    |   0.0 |  1.53
Other   |            | 0.0617     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8021 ave 8021 max 8021 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:  562538 ave 562538 max 562538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562538
Ave neighs/atom = 140.635
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 = 253.117770693227, Press = -2.31315038729878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14042.042   -14042.042    -14170.94    -14170.94    249.36131    249.36131     69113.13     69113.13    656.25583    656.25583 
   24000   -14035.471   -14035.471    -14167.68    -14167.68    255.76706    255.76706    69207.684    69207.684    431.27114    431.27114 
Loop time of 29.5765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.216 hours/ns, 33.811 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.939     | 28.939     | 28.939     |   0.0 | 97.85
Neigh   | 0.096439   | 0.096439   | 0.096439   |   0.0 |  0.33
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30488    | 0.30488    | 0.30488    |   0.0 |  1.03
Other   |            | 0.1014     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7989 ave 7989 max 7989 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:  562678 ave 562678 max 562678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562678
Ave neighs/atom = 140.669
Neighbor list builds = 2
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 = 253.066768983942, Press = 1.3250410669685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14035.471   -14035.471    -14167.68    -14167.68    255.76706    255.76706    69207.684    69207.684    431.27114    431.27114 
   25000   -14034.892   -14034.892   -14163.676   -14163.676    249.14053    249.14053    69396.668    69396.668   -741.69707   -741.69707 
Loop time of 26.4171 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.271 ns/day, 7.338 hours/ns, 37.854 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.711     | 25.711     | 25.711     |   0.0 | 97.33
Neigh   | 0.13594    | 0.13594    | 0.13594    |   0.0 |  0.51
Comm    | 0.18399    | 0.18399    | 0.18399    |   0.0 |  0.70
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34475    | 0.34475    | 0.34475    |   0.0 |  1.31
Other   |            | 0.04095    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7974 ave 7974 max 7974 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:  561986 ave 561986 max 561986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561986
Ave neighs/atom = 140.496
Neighbor list builds = 3
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 = 253.053519542533, Press = -1.30453045215709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14034.892   -14034.892   -14163.676   -14163.676    249.14053    249.14053    69396.668    69396.668   -741.69707   -741.69707 
   26000   -14042.409   -14042.409   -14170.493   -14170.493    247.78712    247.78712    69255.433    69255.433   -468.33142   -468.33142 
Loop time of 27.2557 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.690 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.441     | 26.441     | 26.441     |   0.0 | 97.01
Neigh   | 0.13693    | 0.13693    | 0.13693    |   0.0 |  0.50
Comm    | 0.093938   | 0.093938   | 0.093938   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51261    | 0.51261    | 0.51261    |   0.0 |  1.88
Other   |            | 0.07124    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7967 ave 7967 max 7967 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:  562566 ave 562566 max 562566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562566
Ave neighs/atom = 140.642
Neighbor list builds = 3
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
69257.2162615127

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0