# 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 5.7913857132196505*${_u_distance}
variable latticeconst_converted equal 5.7913857132196505*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.79138571321965
Lattice spacing in x,y,z = 5.79139 5.79139 5.79139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (57.9139 57.9139 57.9139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.010308 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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 194243.936722195    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*${_u_distance})
variable      V0_metal equal 194243.936722195/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 194243.936722195*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 194243.936722195 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 21.5283
  ghost atom cutoff = 21.5283
  binsize = 10.7642, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 21.5283
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1482.4738   -1482.4738    -1563.389    -1563.389       313.15       313.15    194243.94    194243.94    444.93959    444.93959 
    1000   -1375.9459   -1375.9459    -1459.276    -1459.276    322.49619    322.49619    211129.54    211129.54   -94.679243   -94.679243 
Loop time of 45.0877 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.916 ns/day, 12.524 hours/ns, 22.179 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.326     | 44.326     | 44.326     |   0.0 | 98.31
Neigh   | 0.40677    | 0.40677    | 0.40677    |   0.0 |  0.90
Comm    | 0.11146    | 0.11146    | 0.11146    |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17017    | 0.17017    | 0.17017    |   0.0 |  0.38
Other   |            | 0.07357    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8531 ave 8531 max 8531 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:  780258 ave 780258 max 780258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 780258
Ave neighs/atom = 390.129
Neighbor list builds = 8
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1375.9459   -1375.9459    -1459.276    -1459.276    322.49619    322.49619    211129.54    211129.54   -94.679243   -94.679243 
    2000   -1385.5489   -1385.5489   -1468.9242   -1468.9242    322.67107    322.67107    208800.17    208800.17    11.151481    11.151481 
Loop time of 42.2333 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.046 ns/day, 11.731 hours/ns, 23.678 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.567     | 41.567     | 41.567     |   0.0 | 98.42
Neigh   | 0.35116    | 0.35116    | 0.35116    |   0.0 |  0.83
Comm    | 0.1396     | 0.1396     | 0.1396     |   0.0 |  0.33
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.14206    | 0.14206    | 0.14206    |   0.0 |  0.34
Other   |            | 0.03369    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8513 ave 8513 max 8513 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:  791248 ave 791248 max 791248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791248
Ave neighs/atom = 395.624
Neighbor list builds = 7
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1385.5489   -1385.5489   -1468.9242   -1468.9242    322.67107    322.67107    208800.17    208800.17    11.151481    11.151481 
    3000   -1393.7861   -1393.7861   -1473.4102   -1473.4102    308.15369    308.15369    207817.76    207817.76    34.136929    34.136929 
Loop time of 42.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.027 ns/day, 11.842 hours/ns, 23.458 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    | 42.019     | 42.019     | 42.019     |   0.0 | 98.57
Neigh   | 0.3043     | 0.3043     | 0.3043     |   0.0 |  0.71
Comm    | 0.089725   | 0.089725   | 0.089725   |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.17286    | 0.17286    | 0.17286    |   0.0 |  0.41
Other   |            | 0.04363    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8565 ave 8565 max 8565 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:  791994 ave 791994 max 791994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791994
Ave neighs/atom = 395.997
Neighbor list builds = 7
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1393.7861   -1393.7861   -1473.4102   -1473.4102    308.15369    308.15369    207817.76    207817.76    34.136929    34.136929 
    4000   -1392.7456   -1392.7456    -1471.875    -1471.875    306.23909    306.23909    208843.24    208843.24   -34.549006   -34.549006 
Loop time of 44.8345 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.927 ns/day, 12.454 hours/ns, 22.304 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    | 44.176     | 44.176     | 44.176     |   0.0 | 98.53
Neigh   | 0.32075    | 0.32075    | 0.32075    |   0.0 |  0.72
Comm    | 0.10016    | 0.10016    | 0.10016    |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.22428    | 0.22428    | 0.22428    |   0.0 |  0.50
Other   |            | 0.01355    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8516 ave 8516 max 8516 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:  783996 ave 783996 max 783996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783996
Ave neighs/atom = 391.998
Neighbor list builds = 7
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) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1392.7456   -1392.7456    -1471.875    -1471.875    306.23909    306.23909    208843.24    208843.24   -34.549006   -34.549006 
    5000   -1388.7992   -1388.7992    -1469.675    -1469.675    312.99791    312.99791    209685.87    209685.87   -72.502827   -72.502827 
Loop time of 43.5818 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.924     | 42.924     | 42.924     |   0.0 | 98.49
Neigh   | 0.40987    | 0.40987    | 0.40987    |   0.0 |  0.94
Comm    | 0.089767   | 0.089767   | 0.089767   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.14459    | 0.14459    | 0.14459    |   0.0 |  0.33
Other   |            | 0.01348    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8545 ave 8545 max 8545 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:  788822 ave 788822 max 788822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788822
Ave neighs/atom = 394.411
Neighbor list builds = 8
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 = 316.425915347149, Press = -28.0311148321442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1388.7992   -1388.7992    -1469.675    -1469.675    312.99791    312.99791    209685.87    209685.87   -72.502827   -72.502827 
    6000   -1388.7935   -1388.7935   -1470.6996   -1470.6996    316.98514    316.98514    208075.58    208075.58    45.729221    45.729221 
Loop time of 42.183 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.419     | 41.419     | 41.419     |   0.0 | 98.19
Neigh   | 0.35258    | 0.35258    | 0.35258    |   0.0 |  0.84
Comm    | 0.090498   | 0.090498   | 0.090498   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28775    | 0.28775    | 0.28775    |   0.0 |  0.68
Other   |            | 0.0336     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8611 ave 8611 max 8611 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:  789728 ave 789728 max 789728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789728
Ave neighs/atom = 394.864
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.83375692869, Press = -8.6909449134279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1388.7935   -1388.7935   -1470.6996   -1470.6996    316.98514    316.98514    208075.58    208075.58    45.729221    45.729221 
    7000   -1389.1251   -1389.1251   -1471.2182   -1471.2182    317.70878    317.70878    208129.48    208129.48    33.834909    33.834909 
Loop time of 43.1853 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.001 ns/day, 11.996 hours/ns, 23.156 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.483     | 42.483     | 42.483     |   0.0 | 98.37
Neigh   | 0.37068    | 0.37068    | 0.37068    |   0.0 |  0.86
Comm    | 0.11075    | 0.11075    | 0.11075    |   0.0 |  0.26
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18744    | 0.18744    | 0.18744    |   0.0 |  0.43
Other   |            | 0.03353    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8637 ave 8637 max 8637 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:  788616 ave 788616 max 788616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788616
Ave neighs/atom = 394.308
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.433192196573, Press = -4.74936925698153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1389.1251   -1389.1251   -1471.2182   -1471.2182    317.70878    317.70878    208129.48    208129.48    33.834909    33.834909 
    8000   -1390.8189   -1390.8189    -1471.863    -1471.863    313.64877    313.64877    208702.47    208702.47   -16.498727   -16.498727 
Loop time of 43.4032 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.991 ns/day, 12.056 hours/ns, 23.040 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    | 42.678     | 42.678     | 42.678     |   0.0 | 98.33
Neigh   | 0.33709    | 0.33709    | 0.33709    |   0.0 |  0.78
Comm    | 0.12033    | 0.12033    | 0.12033    |   0.0 |  0.28
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23412    | 0.23412    | 0.23412    |   0.0 |  0.54
Other   |            | 0.03366    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 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:  787826 ave 787826 max 787826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787826
Ave neighs/atom = 393.913
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.108473274752, Press = -2.70701501115912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1390.8189   -1390.8189    -1471.863    -1471.863    313.64877    313.64877    208702.47    208702.47   -16.498727   -16.498727 
    9000   -1390.7073   -1390.7073   -1472.2084   -1472.2084    315.41745    315.41745    207340.35    207340.35    87.355427    87.355427 
Loop time of 43.1637 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.002 ns/day, 11.990 hours/ns, 23.168 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    | 42.544     | 42.544     | 42.544     |   0.0 | 98.56
Neigh   | 0.36902    | 0.36902    | 0.36902    |   0.0 |  0.85
Comm    | 0.070153   | 0.070153   | 0.070153   |   0.0 |  0.16
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16716    | 0.16716    | 0.16716    |   0.0 |  0.39
Other   |            | 0.01339    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8543 ave 8543 max 8543 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:  793686 ave 793686 max 793686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 793686
Ave neighs/atom = 396.843
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.051871410077, Press = -2.63857291593418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1390.7073   -1390.7073   -1472.2084   -1472.2084    315.41745    315.41745    207340.35    207340.35    87.355427    87.355427 
   10000   -1389.4651   -1389.4651   -1471.6104   -1471.6104    317.91084    317.91084    209771.83    209771.83   -83.197392   -83.197392 
Loop time of 43.8359 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.971 ns/day, 12.177 hours/ns, 22.812 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.169     | 43.169     | 43.169     |   0.0 | 98.48
Neigh   | 0.40513    | 0.40513    | 0.40513    |   0.0 |  0.92
Comm    | 0.07022    | 0.07022    | 0.07022    |   0.0 |  0.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12806    | 0.12806    | 0.12806    |   0.0 |  0.29
Other   |            | 0.06339    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8544 ave 8544 max 8544 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:  782782 ave 782782 max 782782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 782782
Ave neighs/atom = 391.391
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.240548281428, Press = -3.00984396085298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1389.4651   -1389.4651   -1471.6104   -1471.6104    317.91084    317.91084    209771.83    209771.83   -83.197392   -83.197392 
   11000   -1391.1628   -1391.1628   -1468.9711   -1468.9711    301.12615    301.12615    209465.86    209465.86   -69.310266   -69.310266 
Loop time of 40.1127 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.154 ns/day, 11.142 hours/ns, 24.930 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.525     | 39.525     | 39.525     |   0.0 | 98.53
Neigh   | 0.3546     | 0.3546     | 0.3546     |   0.0 |  0.88
Comm    | 0.091452   | 0.091452   | 0.091452   |   0.0 |  0.23
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12808    | 0.12808    | 0.12808    |   0.0 |  0.32
Other   |            | 0.01366    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8583 ave 8583 max 8583 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:  788806 ave 788806 max 788806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788806
Ave neighs/atom = 394.403
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.542478109069, Press = 0.010993358196815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1391.1628   -1391.1628   -1468.9711   -1468.9711    301.12615    301.12615    209465.86    209465.86   -69.310266   -69.310266 
   12000   -1397.2746   -1397.2746   -1476.0492   -1476.0492     304.8661     304.8661    207027.77    207027.77     59.82256     59.82256 
Loop time of 39.255 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.201 ns/day, 10.904 hours/ns, 25.474 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.654     | 38.654     | 38.654     |   0.0 | 98.47
Neigh   | 0.22295    | 0.22295    | 0.22295    |   0.0 |  0.57
Comm    | 0.12977    | 0.12977    | 0.12977    |   0.0 |  0.33
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23517    | 0.23517    | 0.23517    |   0.0 |  0.60
Other   |            | 0.01334    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8645 ave 8645 max 8645 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:  792396 ave 792396 max 792396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792396
Ave neighs/atom = 396.198
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.443753800879, Press = -1.53633525237287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1397.2746   -1397.2746   -1476.0492   -1476.0492     304.8661     304.8661    207027.77    207027.77     59.82256     59.82256 
   13000   -1387.3083   -1387.3083   -1467.3883   -1467.3883    309.91795    309.91795    209797.48    209797.48   -71.309477   -71.309477 
Loop time of 38.6962 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.233 ns/day, 10.749 hours/ns, 25.842 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    | 38.197     | 38.197     | 38.197     |   0.0 | 98.71
Neigh   | 0.28798    | 0.28798    | 0.28798    |   0.0 |  0.74
Comm    | 0.070124   | 0.070124   | 0.070124   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12767    | 0.12767    | 0.12767    |   0.0 |  0.33
Other   |            | 0.01345    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8556 ave 8556 max 8556 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:  785048 ave 785048 max 785048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785048
Ave neighs/atom = 392.524
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.678008789691, Press = -1.33406969063941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1387.3083   -1387.3083   -1467.3883   -1467.3883    309.91795    309.91795    209797.48    209797.48   -71.309477   -71.309477 
   14000   -1390.9704   -1390.9704   -1472.5938   -1472.5938    315.89131    315.89131    208135.96    208135.96    21.608912    21.608912 
Loop time of 38.6481 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.236 ns/day, 10.736 hours/ns, 25.875 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    | 38.103     | 38.103     | 38.103     |   0.0 | 98.59
Neigh   | 0.3137     | 0.3137     | 0.3137     |   0.0 |  0.81
Comm    | 0.11024    | 0.11024    | 0.11024    |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10791    | 0.10791    | 0.10791    |   0.0 |  0.28
Other   |            | 0.01342    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8576 ave 8576 max 8576 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:  791434 ave 791434 max 791434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 791434
Ave neighs/atom = 395.717
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.866976121897, Press = -0.586255233109319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1390.9704   -1390.9704   -1472.5938   -1472.5938    315.89131    315.89131    208135.96    208135.96    21.608912    21.608912 
   15000   -1394.2346   -1394.2346    -1475.088    -1475.088    312.91089    312.91089    207451.51    207451.51    54.490141    54.490141 
Loop time of 38.6349 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.236 ns/day, 10.732 hours/ns, 25.883 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    | 38.033     | 38.033     | 38.033     |   0.0 | 98.44
Neigh   | 0.31072    | 0.31072    | 0.31072    |   0.0 |  0.80
Comm    | 0.13029    | 0.13029    | 0.13029    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14775    | 0.14775    | 0.14775    |   0.0 |  0.38
Other   |            | 0.01353    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8626 ave 8626 max 8626 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:  790488 ave 790488 max 790488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790488
Ave neighs/atom = 395.244
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.943614987585, Press = -1.08230957698686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1394.2346   -1394.2346    -1475.088    -1475.088    312.91089    312.91089    207451.51    207451.51    54.490141    54.490141 
   16000   -1387.1961   -1387.1961   -1469.6756   -1469.6756    319.20427    319.20427    209370.98    209370.98   -40.622221   -40.622221 
Loop time of 36.1455 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.390 ns/day, 10.040 hours/ns, 27.666 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.563     | 35.563     | 35.563     |   0.0 | 98.39
Neigh   | 0.24987    | 0.24987    | 0.24987    |   0.0 |  0.69
Comm    | 0.090719   | 0.090719   | 0.090719   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22864    | 0.22864    | 0.22864    |   0.0 |  0.63
Other   |            | 0.01373    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8554 ave 8554 max 8554 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:  786204 ave 786204 max 786204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786204
Ave neighs/atom = 393.102
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934800761118, Press = -0.8020252706555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1387.1961   -1387.1961   -1469.6756   -1469.6756    319.20427    319.20427    209370.98    209370.98   -40.622221   -40.622221 
   17000   -1387.2801   -1387.2801   -1469.3407   -1469.3407    317.58298    317.58298    207038.34    207038.34    130.32547    130.32547 
Loop time of 33.9949 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.542 ns/day, 9.443 hours/ns, 29.416 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    | 33.41      | 33.41      | 33.41      |   0.0 | 98.28
Neigh   | 0.31271    | 0.31271    | 0.31271    |   0.0 |  0.92
Comm    | 0.069695   | 0.069695   | 0.069695   |   0.0 |  0.21
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.12901    | 0.12901    | 0.12901    |   0.0 |  0.38
Other   |            | 0.0736     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8616 ave 8616 max 8616 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:  796308 ave 796308 max 796308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 796308
Ave neighs/atom = 398.154
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.942377320135, Press = -0.308411590442412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1387.2801   -1387.2801   -1469.3407   -1469.3407    317.58298    317.58298    207038.34    207038.34    130.32547    130.32547 
   18000   -1387.6419   -1387.6419   -1469.7544   -1469.7544    317.78416    317.78416    208974.95    208974.95   -18.722136   -18.722136 
Loop time of 32.5151 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.657 ns/day, 9.032 hours/ns, 30.755 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.986     | 31.986     | 31.986     |   0.0 | 98.37
Neigh   | 0.30864    | 0.30864    | 0.30864    |   0.0 |  0.95
Comm    | 0.049708   | 0.049708   | 0.049708   |   0.0 |  0.15
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11753    | 0.11753    | 0.11753    |   0.0 |  0.36
Other   |            | 0.05352    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8565 ave 8565 max 8565 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:  784664 ave 784664 max 784664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784664
Ave neighs/atom = 392.332
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.948517189153, Press = -1.12828047463698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1387.6419   -1387.6419   -1469.7544   -1469.7544    317.78416    317.78416    208974.95    208974.95   -18.722136   -18.722136 
   19000   -1390.7101   -1390.7101   -1473.7855   -1473.7855    321.51011    321.51011    208300.24    208300.24    6.4629607    6.4629607 
Loop time of 33.6467 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.568 ns/day, 9.346 hours/ns, 29.721 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.096     | 33.096     | 33.096     |   0.0 | 98.36
Neigh   | 0.27446    | 0.27446    | 0.27446    |   0.0 |  0.82
Comm    | 0.12352    | 0.12352    | 0.12352    |   0.0 |  0.37
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.13911    | 0.13911    | 0.13911    |   0.0 |  0.41
Other   |            | 0.01351    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 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:  790878 ave 790878 max 790878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790878
Ave neighs/atom = 395.439
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.950052420758, Press = -0.302362733507793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1390.7101   -1390.7101   -1473.7855   -1473.7855    321.51011    321.51011    208300.24    208300.24    6.4629607    6.4629607 
   20000   -1390.6022   -1390.6022   -1470.0112   -1470.0112    307.32111    307.32111    208185.95    208185.95    25.743178    25.743178 
Loop time of 33.9336 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.546 ns/day, 9.426 hours/ns, 29.469 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.336     | 33.336     | 33.336     |   0.0 | 98.24
Neigh   | 0.26373    | 0.26373    | 0.26373    |   0.0 |  0.78
Comm    | 0.1104     | 0.1104     | 0.1104     |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20959    | 0.20959    | 0.20959    |   0.0 |  0.62
Other   |            | 0.01366    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 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:  789564 ave 789564 max 789564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789564
Ave neighs/atom = 394.782
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.091293498902, Press = -0.652445077830823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1390.6022   -1390.6022   -1470.0112   -1470.0112    307.32111    307.32111    208185.95    208185.95    25.743178    25.743178 
   21000    -1389.165    -1389.165   -1473.4841   -1473.4841    326.32341    326.32341    208407.38    208407.38    7.6973449    7.6973449 
Loop time of 32.7252 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.640 ns/day, 9.090 hours/ns, 30.558 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.224     | 32.224     | 32.224     |   0.0 | 98.47
Neigh   | 0.26892    | 0.26892    | 0.26892    |   0.0 |  0.82
Comm    | 0.069606   | 0.069606   | 0.069606   |   0.0 |  0.21
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14872    | 0.14872    | 0.14872    |   0.0 |  0.45
Other   |            | 0.01358    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8604 ave 8604 max 8604 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:  788298 ave 788298 max 788298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788298
Ave neighs/atom = 394.149
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.075912806426, Press = -0.702057458482033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -1389.165    -1389.165   -1473.4841   -1473.4841    326.32341    326.32341    208407.38    208407.38    7.6973449    7.6973449 
   22000   -1390.1114   -1390.1114   -1469.7441   -1469.7441    308.18657    308.18657    208017.22    208017.22    42.433992    42.433992 
Loop time of 34.2191 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.525 ns/day, 9.505 hours/ns, 29.223 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.663     | 33.663     | 33.663     |   0.0 | 98.37
Neigh   | 0.28254    | 0.28254    | 0.28254    |   0.0 |  0.83
Comm    | 0.069709   | 0.069709   | 0.069709   |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.19024    | 0.19024    | 0.19024    |   0.0 |  0.56
Other   |            | 0.01363    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8561 ave 8561 max 8561 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:  790760 ave 790760 max 790760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790760
Ave neighs/atom = 395.38
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.203706454887, Press = -0.642902654970035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1390.1114   -1390.1114   -1469.7441   -1469.7441    308.18657    308.18657    208017.22    208017.22    42.433992    42.433992 
   23000   -1390.5271   -1390.5271   -1473.6983   -1473.6983    321.88109    321.88109     208401.3     208401.3    2.6134324    2.6134324 
Loop time of 33.7657 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.559 ns/day, 9.379 hours/ns, 29.616 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.353     | 33.353     | 33.353     |   0.0 | 98.78
Neigh   | 0.2389     | 0.2389     | 0.2389     |   0.0 |  0.71
Comm    | 0.049649   | 0.049649   | 0.049649   |   0.0 |  0.15
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10979    | 0.10979    | 0.10979    |   0.0 |  0.33
Other   |            | 0.01417    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8590 ave 8590 max 8590 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:  786248 ave 786248 max 786248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786248
Ave neighs/atom = 393.124
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.283033587832, Press = -0.825885941667643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1390.5271   -1390.5271   -1473.6983   -1473.6983    321.88109    321.88109     208401.3     208401.3    2.6134324    2.6134324 
   24000   -1390.0145   -1390.0145   -1471.7146   -1471.7146    316.18783    316.18783    208511.45    208511.45    9.8749351    9.8749351 
Loop time of 28.9817 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.981 ns/day, 8.050 hours/ns, 34.505 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.546     | 28.546     | 28.546     |   0.0 | 98.50
Neigh   | 0.2011     | 0.2011     | 0.2011     |   0.0 |  0.69
Comm    | 0.070279   | 0.070279   | 0.070279   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13064    | 0.13064    | 0.13064    |   0.0 |  0.45
Other   |            | 0.03367    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8592 ave 8592 max 8592 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:  788572 ave 788572 max 788572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788572
Ave neighs/atom = 394.286
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
208518.753253085

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0