# 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 4.03203821182251*${_u_distance}
variable latticeconst_converted equal 4.03203821182251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03203821182251
Lattice spacing in x,y,z = 4.03204 4.03204 4.03204
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3204 40.3204 40.3204)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 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_LiuAdams_1998_AlMg__MO_019873715786_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 65550.1844172088    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65550.1844172088*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65550.1844172088 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.68
  ghost atom cutoff = 8.68
  binsize = 4.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.68
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.655   -13267.655   -13439.864   -13439.864       333.15       333.15    65550.184    65550.184    2806.0741    2806.0741 
    1000   -13088.771   -13088.771   -13262.181   -13262.181    335.47472    335.47472     66561.93     66561.93     1479.363     1479.363 
Loop time of 30.3946 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.843 ns/day, 8.443 hours/ns, 32.901 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.766     | 29.766     | 29.766     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1916     | 0.1916     | 0.1916     |   0.0 |  0.63
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.41596    | 0.41596    | 0.41596    |   0.0 |  1.37
Other   |            | 0.02084    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13088.771   -13088.771   -13262.181   -13262.181    335.47472    335.47472     66561.93     66561.93     1479.363     1479.363 
    2000     -13098.2     -13098.2   -13272.308   -13272.308    336.82367    336.82367    66610.299    66610.299    199.58616    199.58616 
Loop time of 32.6991 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.083 hours/ns, 30.582 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.262     | 32.262     | 32.262     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10564    | 0.10564    | 0.10564    |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31063    | 0.31063    | 0.31063    |   0.0 |  0.95
Other   |            | 0.02078    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663712 ave 663712 max 663712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663712
Ave neighs/atom = 165.928
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -13098.2     -13098.2   -13272.308   -13272.308    336.82367    336.82367    66610.299    66610.299    199.58616    199.58616 
    3000   -13098.002   -13098.002   -13267.695   -13267.695    328.28089    328.28089    66631.478    66631.478    281.11441    281.11441 
Loop time of 30.9906 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.788 ns/day, 8.608 hours/ns, 32.268 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.393     | 30.393     | 30.393     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19572    | 0.19572    | 0.19572    |   0.0 |  0.63
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30084    | 0.30084    | 0.30084    |   0.0 |  0.97
Other   |            | 0.1007     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663724 ave 663724 max 663724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663724
Ave neighs/atom = 165.931
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13098.002   -13098.002   -13267.695   -13267.695    328.28089    328.28089    66631.478    66631.478    281.11441    281.11441 
    4000   -13093.825   -13093.825   -13266.898   -13266.898    334.82284    334.82284    66659.045    66659.045    85.879209    85.879209 
Loop time of 29.0726 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.972 ns/day, 8.076 hours/ns, 34.397 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.584     | 28.584     | 28.584     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12347    | 0.12347    | 0.12347    |   0.0 |  0.42
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32341    | 0.32341    | 0.32341    |   0.0 |  1.11
Other   |            | 0.04141    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663174 ave 663174 max 663174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663174
Ave neighs/atom = 165.793
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13093.825   -13093.825   -13266.898   -13266.898    334.82284    334.82284    66659.045    66659.045    85.879209    85.879209 
    5000   -13101.194   -13101.194   -13270.601   -13270.601    327.73019    327.73019     66643.33     66643.33   -166.48788   -166.48788 
Loop time of 28.2911 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.054 ns/day, 7.859 hours/ns, 35.347 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.713     | 27.713     | 27.713     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07164    | 0.07164    | 0.07164    |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.46542    | 0.46542    | 0.46542    |   0.0 |  1.65
Other   |            | 0.04101    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662560 ave 662560 max 662560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662560
Ave neighs/atom = 165.64
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 = 329.441575715615, Press = 149.404304827086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13101.194   -13101.194   -13270.601   -13270.601    327.73019    327.73019     66643.33     66643.33   -166.48788   -166.48788 
    6000   -13093.971   -13093.971   -13265.962   -13265.962    332.72743    332.72743    66689.067    66689.067   -545.42519   -545.42519 
Loop time of 26.1896 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.299 ns/day, 7.275 hours/ns, 38.183 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.823     | 25.823     | 25.823     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07162    | 0.07162    | 0.07162    |   0.0 |  0.27
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.27485    | 0.27485    | 0.27485    |   0.0 |  1.05
Other   |            | 0.02053    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662968 ave 662968 max 662968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662968
Ave neighs/atom = 165.742
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 = 332.69739125294, Press = 5.65705814182521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13093.971   -13093.971   -13265.962   -13265.962    332.72743    332.72743    66689.067    66689.067   -545.42519   -545.42519 
    7000   -13100.896   -13100.896   -13266.712   -13266.712    320.78394    320.78394    66684.845    66684.845   -545.36723   -545.36723 
Loop time of 26.6972 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.416 hours/ns, 37.457 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.239     | 26.239     | 26.239     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092163   | 0.092163   | 0.092163   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32567    | 0.32567    | 0.32567    |   0.0 |  1.22
Other   |            | 0.04076    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  661912 ave 661912 max 661912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661912
Ave neighs/atom = 165.478
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 = 332.87520708842, Press = -2.29885443928043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13100.896   -13100.896   -13266.712   -13266.712    320.78394    320.78394    66684.845    66684.845   -545.36723   -545.36723 
    8000   -13099.991   -13099.991   -13268.902   -13268.902    326.77016    326.77016    66776.869    66776.869   -1998.3751   -1998.3751 
Loop time of 25.4836 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.390 ns/day, 7.079 hours/ns, 39.241 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.087     | 25.087     | 25.087     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11133    | 0.11133    | 0.11133    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23528    | 0.23528    | 0.23528    |   0.0 |  0.92
Other   |            | 0.0504     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662054 ave 662054 max 662054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662054
Ave neighs/atom = 165.513
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 = 332.8396758301, Press = -10.4535159948338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13099.991   -13099.991   -13268.902   -13268.902    326.77016    326.77016    66776.869    66776.869   -1998.3751   -1998.3751 
    9000   -13094.171   -13094.171   -13267.564   -13267.564    335.44023    335.44023    66708.068    66708.068   -767.61366   -767.61366 
Loop time of 23.7739 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.634 ns/day, 6.604 hours/ns, 42.063 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.394     | 23.394     | 23.394     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071495   | 0.071495   | 0.071495   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28711    | 0.28711    | 0.28711    |   0.0 |  1.21
Other   |            | 0.02075    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  660724 ave 660724 max 660724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660724
Ave neighs/atom = 165.181
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 = 332.505577431201, Press = -3.49073270562343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13094.171   -13094.171   -13267.564   -13267.564    335.44023    335.44023    66708.068    66708.068   -767.61366   -767.61366 
   10000   -13094.948   -13094.948    -13267.67    -13267.67    334.14288    334.14288    66690.008    66690.008    -476.7433    -476.7433 
Loop time of 24.0164 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.598 ns/day, 6.671 hours/ns, 41.638 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.659     | 23.659     | 23.659     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091182   | 0.091182   | 0.091182   |   0.0 |  0.38
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.22541    | 0.22541    | 0.22541    |   0.0 |  0.94
Other   |            | 0.0406     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  661822 ave 661822 max 661822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661822
Ave neighs/atom = 165.456
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 = 332.345015973734, Press = 0.0821993504214634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13094.948   -13094.948    -13267.67    -13267.67    334.14288    334.14288    66690.008    66690.008    -476.7433    -476.7433 
   11000   -13105.652   -13105.652   -13272.386   -13272.386    322.55975    322.55975    66640.435    66640.435   -135.21921   -135.21921 
Loop time of 25.1638 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.990 hours/ns, 39.740 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.763     | 24.763     | 24.763     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068355   | 0.068355   | 0.068355   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2664     | 0.2664     | 0.2664     |   0.0 |  1.06
Other   |            | 0.06607    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  661888 ave 661888 max 661888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661888
Ave neighs/atom = 165.472
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 = 332.185551075462, Press = 1.15395866011867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13105.652   -13105.652   -13272.386   -13272.386    322.55975    322.55975    66640.435    66640.435   -135.21921   -135.21921 
   12000   -13094.481   -13094.481   -13269.179   -13269.179    337.96493    337.96493    66668.243    66668.243   -291.19645   -291.19645 
Loop time of 37.3222 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.367 hours/ns, 26.794 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.659     | 36.659     | 36.659     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13301    | 0.13301    | 0.13301    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44906    | 0.44906    | 0.44906    |   0.0 |  1.20
Other   |            | 0.08112    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663348 ave 663348 max 663348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663348
Ave neighs/atom = 165.837
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 = 332.259012699546, Press = 1.76634331212562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13094.481   -13094.481   -13269.179   -13269.179    337.96493    337.96493    66668.243    66668.243   -291.19645   -291.19645 
   13000   -13095.037   -13095.037   -13267.538   -13267.538    333.71521    333.71521    66657.835    66657.835   -137.80107   -137.80107 
Loop time of 40.9928 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.108 ns/day, 11.387 hours/ns, 24.395 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.247     | 40.247     | 40.247     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21301    | 0.21301    | 0.21301    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45138    | 0.45138    | 0.45138    |   0.0 |  1.10
Other   |            | 0.08106    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662566 ave 662566 max 662566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662566
Ave neighs/atom = 165.642
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 = 332.370079540958, Press = 3.43900137334407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13095.037   -13095.037   -13267.538   -13267.538    333.71521    333.71521    66657.835    66657.835   -137.80107   -137.80107 
   14000   -13100.838   -13100.838   -13272.386   -13272.386    331.87195    331.87195    66640.281    66640.281   -71.664246   -71.664246 
Loop time of 42.8637 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.016 ns/day, 11.907 hours/ns, 23.330 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.997     | 41.997     | 41.997     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17373    | 0.17373    | 0.17373    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60143    | 0.60143    | 0.60143    |   0.0 |  1.40
Other   |            | 0.09148    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662330 ave 662330 max 662330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662330
Ave neighs/atom = 165.583
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 = 332.518301653406, Press = 3.17756491888195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13100.838   -13100.838   -13272.386   -13272.386    331.87195    331.87195    66640.281    66640.281   -71.664246   -71.664246 
   15000   -13093.526   -13093.526   -13268.411   -13268.411    338.32575    338.32575    66659.778    66659.778    -98.32342    -98.32342 
Loop time of 44.9471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.922 ns/day, 12.485 hours/ns, 22.248 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.082     | 44.082     | 44.082     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12297    | 0.12297    | 0.12297    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.721      | 0.721      | 0.721      |   0.0 |  1.60
Other   |            | 0.02122    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663340 ave 663340 max 663340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663340
Ave neighs/atom = 165.835
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 = 332.642218061199, Press = 3.08272028381921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13093.526   -13093.526   -13268.411   -13268.411    338.32575    338.32575    66659.778    66659.778    -98.32342    -98.32342 
   16000   -13096.382   -13096.382   -13269.659   -13269.659    335.21657    335.21657    66630.344    66630.344    180.26102    180.26102 
Loop time of 44.0666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.241 hours/ns, 22.693 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.149     | 43.149     | 43.149     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19327    | 0.19327    | 0.19327    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.59168    | 0.59168    | 0.59168    |   0.0 |  1.34
Other   |            | 0.1322     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662124 ave 662124 max 662124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662124
Ave neighs/atom = 165.531
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 = 332.537508274739, Press = 4.8329873718931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13096.382   -13096.382   -13269.659   -13269.659    335.21657    335.21657    66630.344    66630.344    180.26102    180.26102 
   17000   -13097.028   -13097.028   -13270.542   -13270.542    335.67288    335.67288    66617.805    66617.805    267.43734    267.43734 
Loop time of 47.7748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.271 hours/ns, 20.932 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.108     | 47.108     | 47.108     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12421    | 0.12421    | 0.12421    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46154    | 0.46154    | 0.46154    |   0.0 |  0.97
Other   |            | 0.08124    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663238 ave 663238 max 663238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663238
Ave neighs/atom = 165.81
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 = 332.514958880196, Press = 4.80555878915053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13097.028   -13097.028   -13270.542   -13270.542    335.67288    335.67288    66617.805    66617.805    267.43734    267.43734 
   18000   -13091.383   -13091.383   -13268.575   -13268.575    342.78855    342.78855    66648.425    66648.425     4.782456     4.782456 
Loop time of 48.2913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.789 ns/day, 13.414 hours/ns, 20.708 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.399     | 47.399     | 47.399     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21351    | 0.21351    | 0.21351    |   0.0 |  0.44
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.59797    | 0.59797    | 0.59797    |   0.0 |  1.24
Other   |            | 0.08126    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663418 ave 663418 max 663418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663418
Ave neighs/atom = 165.855
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 = 332.577558492912, Press = 2.89169796349241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13091.383   -13091.383   -13268.575   -13268.575    342.78855    342.78855    66648.425    66648.425     4.782456     4.782456 
   19000   -13097.228   -13097.228   -13268.135   -13268.135    330.63254    330.63254    66626.826    66626.826    338.78739    338.78739 
Loop time of 45.9554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.880 ns/day, 12.765 hours/ns, 21.760 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.189     | 45.189     | 45.189     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10338    | 0.10338    | 0.10338    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54172    | 0.54172    | 0.54172    |   0.0 |  1.18
Other   |            | 0.1215     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662886 ave 662886 max 662886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662886
Ave neighs/atom = 165.721
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 = 332.665846877358, Press = 1.42207879521969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13097.228   -13097.228   -13268.135   -13268.135    330.63254    330.63254    66626.826    66626.826    338.78739    338.78739 
   20000   -13092.263   -13092.263   -13267.355   -13267.355    338.72832    338.72832    66633.661    66633.661    394.43124    394.43124 
Loop time of 46.7201 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.978 hours/ns, 21.404 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.025     | 46.025     | 46.025     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16278    | 0.16278    | 0.16278    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.511      | 0.511      | 0.511      |   0.0 |  1.09
Other   |            | 0.02125    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663382 ave 663382 max 663382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663382
Ave neighs/atom = 165.845
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 = 332.85752137913, Press = 1.81306050713533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13092.263   -13092.263   -13267.355   -13267.355    338.72832    338.72832    66633.661    66633.661    394.43124    394.43124 
   21000   -13098.056   -13098.056   -13272.395   -13272.395     337.2719     337.2719    66647.037    66647.037   -122.15757   -122.15757 
Loop time of 45.0057 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.502 hours/ns, 22.219 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.304     | 44.304     | 44.304     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14339    | 0.14339    | 0.14339    |   0.0 |  0.32
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.47623    | 0.47623    | 0.47623    |   0.0 |  1.06
Other   |            | 0.08161    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663136 ave 663136 max 663136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663136
Ave neighs/atom = 165.784
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 = 332.918671266947, Press = 1.30370403040847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13098.056   -13098.056   -13272.395   -13272.395     337.2719     337.2719    66647.037    66647.037   -122.15757   -122.15757 
   22000   -13095.221   -13095.221   -13270.742   -13270.742    339.55846    339.55846    66645.243    66645.243   -94.174626   -94.174626 
Loop time of 46.4212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.861 ns/day, 12.895 hours/ns, 21.542 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.721     | 45.721     | 45.721     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17358    | 0.17358    | 0.17358    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47488    | 0.47488    | 0.47488    |   0.0 |  1.02
Other   |            | 0.05145    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663376 ave 663376 max 663376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663376
Ave neighs/atom = 165.844
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 = 333.040354638251, Press = 1.89242886601914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13095.221   -13095.221   -13270.742   -13270.742    339.55846    339.55846    66645.243    66645.243   -94.174626   -94.174626 
   23000   -13098.325   -13098.325   -13269.266   -13269.266    330.69703    330.69703    66648.887    66648.887   -19.210829   -19.210829 
Loop time of 44.9 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.924 ns/day, 12.472 hours/ns, 22.272 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.092     | 44.092     | 44.092     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22395    | 0.22395    | 0.22395    |   0.0 |  0.50
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.49275    | 0.49275    | 0.49275    |   0.0 |  1.10
Other   |            | 0.09163    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663358 ave 663358 max 663358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663358
Ave neighs/atom = 165.839
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 = 333.130884758351, Press = 2.66847228965899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13098.325   -13098.325   -13269.266   -13269.266    330.69703    330.69703    66648.887    66648.887   -19.210829   -19.210829 
   24000   -13101.596   -13101.596   -13275.287   -13275.287    336.01823    336.01823      66638.4      66638.4   -59.417252   -59.417252 
Loop time of 42.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.037 ns/day, 11.783 hours/ns, 23.574 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.646     | 41.646     | 41.646     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2331     | 0.2331     | 0.2331     |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46931    | 0.46931    | 0.46931    |   0.0 |  1.11
Other   |            | 0.07128    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663210 ave 663210 max 663210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663210
Ave neighs/atom = 165.803
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 = 333.157303675913, Press = 2.43787509360998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13101.596   -13101.596   -13275.287   -13275.287    336.01823    336.01823      66638.4      66638.4   -59.417252   -59.417252 
   25000   -13097.704   -13097.704   -13267.306   -13267.306    328.10754    328.10754    66657.435    66657.435    40.781629    40.781629 
Loop time of 43.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.996 ns/day, 12.025 hours/ns, 23.100 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.55      | 42.55      | 42.55      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14367    | 0.14367    | 0.14367    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44675    | 0.44675    | 0.44675    |   0.0 |  1.03
Other   |            | 0.1492     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  664002 ave 664002 max 664002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664002
Ave neighs/atom = 166
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 = 333.032717265635, Press = 2.00944538930416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13097.704   -13097.704   -13267.306   -13267.306    328.10754    328.10754    66657.435    66657.435    40.781629    40.781629 
   26000   -13098.557   -13098.557   -13269.054   -13269.054    329.83733    329.83733    66631.829    66631.829    279.41397    279.41397 
Loop time of 42.4859 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.802 hours/ns, 23.537 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.785     | 41.785     | 41.785     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19375    | 0.19375    | 0.19375    |   0.0 |  0.46
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.43628    | 0.43628    | 0.43628    |   0.0 |  1.03
Other   |            | 0.07123    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663266 ave 663266 max 663266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663266
Ave neighs/atom = 165.816
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 = 333.014291379403, Press = 1.08350290128887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13098.557   -13098.557   -13269.054   -13269.054    329.83733    329.83733    66631.829    66631.829    279.41397    279.41397 
   27000   -13095.318   -13095.318   -13268.521   -13268.521    335.07326    335.07326    66659.182    66659.182   -270.04892   -270.04892 
Loop time of 41.6069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.557 hours/ns, 24.035 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.788     | 40.788     | 40.788     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30438    | 0.30438    | 0.30438    |   0.0 |  0.73
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4935     | 0.4935     | 0.4935     |   0.0 |  1.19
Other   |            | 0.02143    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663774 ave 663774 max 663774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663774
Ave neighs/atom = 165.944
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 = 332.932682952575, Press = -0.265396753927737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13095.318   -13095.318   -13268.521   -13268.521    335.07326    335.07326    66659.182    66659.182   -270.04892   -270.04892 
   28000   -13097.648   -13097.648    -13271.94    -13271.94    337.17821    337.17821    66634.373    66634.373    61.409389    61.409389 
Loop time of 40.2395 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.532     | 39.532     | 39.532     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11352    | 0.11352    | 0.11352    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5324     | 0.5324     | 0.5324     |   0.0 |  1.32
Other   |            | 0.06142    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  662580 ave 662580 max 662580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662580
Ave neighs/atom = 165.645
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 = 332.943212406277, Press = -0.417480672367287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13097.648   -13097.648    -13271.94    -13271.94    337.17821    337.17821    66634.373    66634.373    61.409389    61.409389 
   29000   -13093.367   -13093.367   -13266.841   -13266.841    335.59875    335.59875    66693.224    66693.224   -498.90976   -498.90976 
Loop time of 40.3391 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.514     | 39.514     | 39.514     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15361    | 0.15361    | 0.15361    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.59475    | 0.59475    | 0.59475    |   0.0 |  1.47
Other   |            | 0.07718    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  663576 ave 663576 max 663576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663576
Ave neighs/atom = 165.894
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
66646.579297102

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0