# 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 4.8430149257183075*${_u_distance}
variable latticeconst_converted equal 4.8430149257183075*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.84301492571831
Lattice spacing in x,y,z = 4.84301 4.84301 4.84301
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.4301 48.4301 48.4301)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203221 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Rb
mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 113591.915342689    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113591.915342689/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 113591.915342689/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 113591.915342689/(1*1*${_u_distance})
variable      V0_metal equal 113591.915342689/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 113591.915342689*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 113591.915342689 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -7368.636    -7368.636    -7454.719    -7454.719       333.15       333.15    113591.92    113591.92    809.44848    809.44848 
    1000   -7338.9183   -7338.9183   -7428.9909   -7428.9909    348.59006    348.59006    114188.26    114188.26    216.79842    216.79842 
Loop time of 21.9614 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.934 ns/day, 6.100 hours/ns, 45.534 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.335     | 21.335     | 21.335     |   0.0 | 97.15
Neigh   | 0.24602    | 0.24602    | 0.24602    |   0.0 |  1.12
Comm    | 0.13992    | 0.13992    | 0.13992    |   0.0 |  0.64
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.20613    | 0.20613    | 0.20613    |   0.0 |  0.94
Other   |            | 0.03468    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10691 ave 10691 max 10691 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:  1.2459e+06 ave 1.2459e+06 max 1.2459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245896
Ave neighs/atom = 622.948
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) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7338.9183   -7338.9183   -7428.9909   -7428.9909    348.59006    348.59006    114188.26    114188.26    216.79842    216.79842 
    2000   -7411.3918   -7411.3918   -7501.2589   -7501.2589    347.79522    347.79522    113696.05    113696.05   -162.70684   -162.70684 
Loop time of 22.1498 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.901 ns/day, 6.153 hours/ns, 45.147 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.445     | 21.445     | 21.445     |   0.0 | 96.82
Neigh   | 0.3103     | 0.3103     | 0.3103     |   0.0 |  1.40
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.54
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.21726    | 0.21726    | 0.21726    |   0.0 |  0.98
Other   |            | 0.0575     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10656 ave 10656 max 10656 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:  1.26022e+06 ave 1.26022e+06 max 1.26022e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1260224
Ave neighs/atom = 630.112
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7411.3918   -7411.3918   -7501.2589   -7501.2589    347.79522    347.79522    113696.05    113696.05   -162.70684   -162.70684 
    3000   -7430.6457   -7430.6457   -7510.0576   -7510.0576    307.33215    307.33215    113555.28    113555.28    472.13462    472.13462 
Loop time of 22.1016 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.909 ns/day, 6.139 hours/ns, 45.246 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.51      | 21.51      | 21.51      |   0.0 | 97.32
Neigh   | 0.29777    | 0.29777    | 0.29777    |   0.0 |  1.35
Comm    | 0.081201   | 0.081201   | 0.081201   |   0.0 |  0.37
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.18744    | 0.18744    | 0.18744    |   0.0 |  0.85
Other   |            | 0.0251     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10643 ave 10643 max 10643 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:  1.26748e+06 ave 1.26748e+06 max 1.26748e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1267476
Ave neighs/atom = 633.738
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7430.6457   -7430.6457   -7510.0576   -7510.0576    307.33215    307.33215    113555.28    113555.28    472.13462    472.13462 
    4000   -7432.4397   -7432.4397   -7516.1222   -7516.1222       323.86       323.86    113530.59    113530.59     394.9603     394.9603 
Loop time of 22.1639 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.898 ns/day, 6.157 hours/ns, 45.118 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.7       | 21.7       | 21.7       |   0.0 | 97.91
Neigh   | 0.10397    | 0.10397    | 0.10397    |   0.0 |  0.47
Comm    | 0.11866    | 0.11866    | 0.11866    |   0.0 |  0.54
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20652    | 0.20652    | 0.20652    |   0.0 |  0.93
Other   |            | 0.03495    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10601 ave 10601 max 10601 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:  1.2703e+06 ave 1.2703e+06 max 1.2703e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270302
Ave neighs/atom = 635.151
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) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7432.4397   -7432.4397   -7516.1222   -7516.1222       323.86       323.86    113530.59    113530.59     394.9603     394.9603 
    5000   -7428.6854   -7428.6854   -7517.9133   -7517.9133    345.32152    345.32152    113638.68    113638.68    -436.0097    -436.0097 
Loop time of 21.2186 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.072 ns/day, 5.894 hours/ns, 47.128 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.898     | 20.898     | 20.898     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07848    | 0.07848    | 0.07848    |   0.0 |  0.37
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20721    | 0.20721    | 0.20721    |   0.0 |  0.98
Other   |            | 0.03497    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10639 ave 10639 max 10639 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:  1.26969e+06 ave 1.26969e+06 max 1.26969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269692
Ave neighs/atom = 634.846
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 = 344.046551115985, Press = 23.6037971174978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7428.6854   -7428.6854   -7517.9133   -7517.9133    345.32152    345.32152    113638.68    113638.68    -436.0097    -436.0097 
    6000   -7427.3527   -7427.3527   -7515.7834   -7515.7834    342.23563    342.23563       113621       113621   -218.81496   -218.81496 
Loop time of 20.3367 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.248 ns/day, 5.649 hours/ns, 49.172 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.004     | 20.004     | 20.004     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077852   | 0.077852   | 0.077852   |   0.0 |  0.38
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21944    | 0.21944    | 0.21944    |   0.0 |  1.08
Other   |            | 0.03485    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10621 ave 10621 max 10621 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:  1.26963e+06 ave 1.26963e+06 max 1.26963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269634
Ave neighs/atom = 634.817
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 = 333.714059843234, Press = 11.7862672681062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7427.3527   -7427.3527   -7515.7834   -7515.7834    342.23563    342.23563       113621       113621   -218.81496   -218.81496 
    7000   -7428.6146   -7428.6146    -7512.652    -7512.652    325.23368    325.23368    113766.76    113766.76   -1198.7247   -1198.7247 
Loop time of 21.5653 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.006 ns/day, 5.990 hours/ns, 46.371 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.131     | 21.131     | 21.131     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13869    | 0.13869    | 0.13869    |   0.0 |  0.64
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26034    | 0.26034    | 0.26034    |   0.0 |  1.21
Other   |            | 0.03507    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10607 ave 10607 max 10607 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:  1.26967e+06 ave 1.26967e+06 max 1.26967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269670
Ave neighs/atom = 634.835
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 = 333.61363160199, Press = 13.8380468013969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7428.6146   -7428.6146    -7512.652    -7512.652    325.23368    325.23368    113766.76    113766.76   -1198.7247   -1198.7247 
    8000   -7432.7123   -7432.7123   -7515.8377   -7515.8377    321.70419    321.70419    113480.41    113480.41     761.3662     761.3662 
Loop time of 21.701 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.298     | 21.298     | 21.298     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14614    | 0.14614    | 0.14614    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20168    | 0.20168    | 0.20168    |   0.0 |  0.93
Other   |            | 0.05542    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10605 ave 10605 max 10605 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:  1.26772e+06 ave 1.26772e+06 max 1.26772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1267722
Ave neighs/atom = 633.861
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 = 333.651324088726, Press = 8.57245019443667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7432.7123   -7432.7123   -7515.8377   -7515.8377    321.70419    321.70419    113480.41    113480.41     761.3662     761.3662 
    9000    -7430.533    -7430.533   -7518.0426   -7518.0426    338.67114    338.67114    113543.45    113543.45    219.93174    219.93174 
Loop time of 21.798 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.494     | 21.494     | 21.494     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11863    | 0.11863    | 0.11863    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17027    | 0.17027    | 0.17027    |   0.0 |  0.78
Other   |            | 0.01525    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10648 ave 10648 max 10648 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:  1.27102e+06 ave 1.27102e+06 max 1.27102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1271016
Ave neighs/atom = 635.508
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 = 333.758334843325, Press = 1.84311069307245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7430.533    -7430.533   -7518.0426   -7518.0426    338.67114    338.67114    113543.45    113543.45    219.93174    219.93174 
   10000   -7431.0607   -7431.0607   -7516.9253   -7516.9253     332.3047     332.3047    113557.07    113557.07    201.18949    201.18949 
Loop time of 21.8478 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 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    | 21.4       | 21.4       | 21.4       |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11928    | 0.11928    | 0.11928    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25054    | 0.25054    | 0.25054    |   0.0 |  1.15
Other   |            | 0.07756    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10652 ave 10652 max 10652 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:  1.27054e+06 ave 1.27054e+06 max 1.27054e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270544
Ave neighs/atom = 635.272
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 = 333.414876935268, Press = 4.49356300549272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7431.0607   -7431.0607   -7516.9253   -7516.9253     332.3047     332.3047    113557.07    113557.07    201.18949    201.18949 
   11000   -7429.2182   -7429.2182   -7516.2985   -7516.2985    337.00966    337.00966    113549.47    113549.47    298.66374    298.66374 
Loop time of 21.2713 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.062 ns/day, 5.909 hours/ns, 47.012 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.89      | 20.89      | 20.89      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15564    | 0.15564    | 0.15564    |   0.0 |  0.73
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19022    | 0.19022    | 0.19022    |   0.0 |  0.89
Other   |            | 0.03498    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 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:  1.27083e+06 ave 1.27083e+06 max 1.27083e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270830
Ave neighs/atom = 635.415
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 = 333.291191732046, Press = 2.61668119961269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7429.2182   -7429.2182   -7516.2985   -7516.2985    337.00966    337.00966    113549.47    113549.47    298.66374    298.66374 
   12000   -7428.9508   -7428.9508   -7513.2745   -7513.2745    326.34156    326.34156    113510.27    113510.27    796.48233    796.48233 
Loop time of 22.7174 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.803 ns/day, 6.310 hours/ns, 44.019 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    | 22.323     | 22.323     | 22.323     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11851    | 0.11851    | 0.11851    |   0.0 |  0.52
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24091    | 0.24091    | 0.24091    |   0.0 |  1.06
Other   |            | 0.03511    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10609 ave 10609 max 10609 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:  1.27083e+06 ave 1.27083e+06 max 1.27083e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270834
Ave neighs/atom = 635.417
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 = 333.45041262532, Press = 1.26872398873809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7428.9508   -7428.9508   -7513.2745   -7513.2745    326.34156    326.34156    113510.27    113510.27    796.48233    796.48233 
   13000   -7430.8356   -7430.8356   -7517.6994   -7517.6994    336.17177    336.17177    113621.68    113621.68   -394.20905   -394.20905 
Loop time of 21.3643 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.044 ns/day, 5.935 hours/ns, 46.807 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.06      | 21.06      | 21.06      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11853    | 0.11853    | 0.11853    |   0.0 |  0.55
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16072    | 0.16072    | 0.16072    |   0.0 |  0.75
Other   |            | 0.02505    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10632 ave 10632 max 10632 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:  1.27069e+06 ave 1.27069e+06 max 1.27069e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270690
Ave neighs/atom = 635.345
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 = 333.730643606464, Press = 0.0457606671312237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7430.8356   -7430.8356   -7517.6994   -7517.6994    336.17177    336.17177    113621.68    113621.68   -394.20905   -394.20905 
   14000   -7431.3332   -7431.3332   -7517.2371   -7517.2371    332.45662    332.45662    113610.01    113610.01   -296.21745   -296.21745 
Loop time of 20.8406 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.146 ns/day, 5.789 hours/ns, 47.983 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.496     | 20.496     | 20.496     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098695   | 0.098695   | 0.098695   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21107    | 0.21107    | 0.21107    |   0.0 |  1.01
Other   |            | 0.03514    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10612 ave 10612 max 10612 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:  1.26956e+06 ave 1.26956e+06 max 1.26956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269564
Ave neighs/atom = 634.782
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 = 333.764324114989, Press = 0.398458887379109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7431.3332   -7431.3332   -7517.2371   -7517.2371    332.45662    332.45662    113610.01    113610.01   -296.21745   -296.21745 
   15000   -7425.6507   -7425.6507   -7514.1001   -7514.1001    342.30853    342.30853    113814.59    113814.59   -1515.3181   -1515.3181 
Loop time of 20.6151 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.191 ns/day, 5.726 hours/ns, 48.508 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    | 20.332     | 20.332     | 20.332     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098029   | 0.098029   | 0.098029   |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16991    | 0.16991    | 0.16991    |   0.0 |  0.82
Other   |            | 0.01481    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10624 ave 10624 max 10624 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:  1.26958e+06 ave 1.26958e+06 max 1.26958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269584
Ave neighs/atom = 634.792
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 = 333.783797375715, Press = 0.88278919240589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7425.6507   -7425.6507   -7514.1001   -7514.1001    342.30853    342.30853    113814.59    113814.59   -1515.3181   -1515.3181 
   16000   -7429.9737   -7429.9737   -7516.1701   -7516.1701    333.58878    333.58878    113635.96    113635.96   -338.97017   -338.97017 
Loop time of 19.5596 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.417 ns/day, 5.433 hours/ns, 51.126 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    | 19.335     | 19.335     | 19.335     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097951   | 0.097951   | 0.097951   |   0.0 |  0.50
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.11139    | 0.11139    | 0.11139    |   0.0 |  0.57
Other   |            | 0.01493    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10605 ave 10605 max 10605 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:  1.26781e+06 ave 1.26781e+06 max 1.26781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1267808
Ave neighs/atom = 633.904
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 = 333.735109262135, Press = 2.00096964622961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7429.9737   -7429.9737   -7516.1701   -7516.1701    333.58878    333.58878    113635.96    113635.96   -338.97017   -338.97017 
   17000   -7436.5505   -7436.5505   -7520.3863   -7520.3863    324.45332    324.45332    113525.35    113525.35    116.08519    116.08519 
Loop time of 21.0546 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.104 ns/day, 5.848 hours/ns, 47.496 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.751     | 20.751     | 20.751     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13793    | 0.13793    | 0.13793    |   0.0 |  0.66
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15098    | 0.15098    | 0.15098    |   0.0 |  0.72
Other   |            | 0.01488    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10623 ave 10623 max 10623 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:  1.26958e+06 ave 1.26958e+06 max 1.26958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269578
Ave neighs/atom = 634.789
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 = 333.420003197291, Press = 0.370584160061646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7436.5505   -7436.5505   -7520.3863   -7520.3863    324.45332    324.45332    113525.35    113525.35    116.08519    116.08519 
   18000   -7428.8206   -7428.8206   -7515.4453   -7515.4453    335.24667    335.24667    113524.62    113524.62     496.6172     496.6172 
Loop time of 20.1653 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.285 ns/day, 5.601 hours/ns, 49.590 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.807     | 19.807     | 19.807     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13821    | 0.13821    | 0.13821    |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18499    | 0.18499    | 0.18499    |   0.0 |  0.92
Other   |            | 0.035      |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10632 ave 10632 max 10632 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:  1.27091e+06 ave 1.27091e+06 max 1.27091e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270910
Ave neighs/atom = 635.455
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 = 333.318040814956, Press = 0.669007851528961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7428.8206   -7428.8206   -7515.4453   -7515.4453    335.24667    335.24667    113524.62    113524.62     496.6172     496.6172 
   19000   -7430.1928   -7430.1928   -7516.7014   -7516.7014    334.79708    334.79708     113498.3     113498.3    587.54042    587.54042 
Loop time of 21.926 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.941 ns/day, 6.091 hours/ns, 45.608 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.557     | 21.557     | 21.557     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15886    | 0.15886    | 0.15886    |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.195      | 0.195      | 0.195      |   0.0 |  0.89
Other   |            | 0.01496    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10618 ave 10618 max 10618 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:  1.27062e+06 ave 1.27062e+06 max 1.27062e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270620
Ave neighs/atom = 635.31
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 = 333.289381263257, Press = 0.370324230057748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7430.1928   -7430.1928   -7516.7014   -7516.7014    334.79708    334.79708     113498.3     113498.3    587.54042    587.54042 
   20000   -7433.7386   -7433.7386   -7517.0488   -7517.0488    322.41932    322.41932    113604.17    113604.17   -231.08312   -231.08312 
Loop time of 20.3023 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.256 ns/day, 5.640 hours/ns, 49.255 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.018     | 20.018     | 20.018     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13818    | 0.13818    | 0.13818    |   0.0 |  0.68
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13104    | 0.13104    | 0.13104    |   0.0 |  0.65
Other   |            | 0.01489    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10610 ave 10610 max 10610 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:  1.27102e+06 ave 1.27102e+06 max 1.27102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1271016
Ave neighs/atom = 635.508
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 = 333.236854457602, Press = 1.88862731959842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7433.7386   -7433.7386   -7517.0488   -7517.0488    322.41932    322.41932    113604.17    113604.17   -231.08312   -231.08312 
   21000   -7431.1162   -7431.1162   -7517.5091   -7517.5091    334.34957    334.34957    113610.84    113610.84   -299.92823   -299.92823 
Loop time of 19.3767 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.459 ns/day, 5.382 hours/ns, 51.608 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.072     | 19.072     | 19.072     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097536   | 0.097536   | 0.097536   |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1724     | 0.1724     | 0.1724     |   0.0 |  0.89
Other   |            | 0.0349     |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10616 ave 10616 max 10616 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:  1.2696e+06 ave 1.2696e+06 max 1.2696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269602
Ave neighs/atom = 634.801
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 = 333.15484185377, Press = 2.21769202643357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7431.1162   -7431.1162   -7517.5091   -7517.5091    334.34957    334.34957    113610.84    113610.84   -299.92823   -299.92823 
   22000   -7429.5492   -7429.5492   -7515.6151   -7515.6151    333.08387    333.08387    113522.27    113522.27    591.55958    591.55958 
Loop time of 19.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.422 ns/day, 5.427 hours/ns, 51.182 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    | 19.213     | 19.213     | 19.213     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.61
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.19184    | 0.19184    | 0.19184    |   0.0 |  0.98
Other   |            | 0.01478    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10616 ave 10616 max 10616 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:  1.26983e+06 ave 1.26983e+06 max 1.26983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1269830
Ave neighs/atom = 634.915
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 = 333.08906383603, Press = 1.09413476195602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7429.5492   -7429.5492   -7515.6151   -7515.6151    333.08387    333.08387    113522.27    113522.27    591.55958    591.55958 
   23000   -7431.7572   -7431.7572   -7517.1619   -7517.1619    330.52481    330.52481    113596.59    113596.59   -169.69502   -169.69502 
Loop time of 19.3458 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.466 ns/day, 5.374 hours/ns, 51.691 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    | 18.883     | 18.883     | 18.883     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19789    | 0.19789    | 0.19789    |   0.0 |  1.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20986    | 0.20986    | 0.20986    |   0.0 |  1.08
Other   |            | 0.0548     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10656 ave 10656 max 10656 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:  1.27104e+06 ave 1.27104e+06 max 1.27104e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1271040
Ave neighs/atom = 635.52
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 = 333.053307303163, Press = 0.625552258479218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7431.7572   -7431.7572   -7517.1619   -7517.1619    330.52481    330.52481    113596.59    113596.59   -169.69502   -169.69502 
   24000   -7431.2235   -7431.2235   -7519.1577   -7519.1577     340.3142     340.3142    113557.05    113557.05    18.832448    18.832448 
Loop time of 19.4916 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.433 ns/day, 5.414 hours/ns, 51.304 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    | 19.168     | 19.168     | 19.168     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13809    | 0.13809    | 0.13809    |   0.0 |  0.71
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17056    | 0.17056    | 0.17056    |   0.0 |  0.88
Other   |            | 0.01517    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10636 ave 10636 max 10636 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:  1.2701e+06 ave 1.2701e+06 max 1.2701e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1270098
Ave neighs/atom = 635.049
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
113577.135980015

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0