# 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 5.58500038087368*${_u_distance}
variable latticeconst_converted equal 5.58500038087368*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.58500038087368
Lattice spacing in x,y,z = 5.585 5.585 5.585
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.85 55.85 55.85)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000226021 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 EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000
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 174208.612265895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 174208.612265895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 174208.612265895 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 = 9.2605
  ghost atom cutoff = 9.2605
  binsize = 4.63025, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2605
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1593.9165   -1593.9165   -1679.9995   -1679.9995       333.15       333.15    174208.61    174208.61    527.79641    527.79641 
    1000   -1482.0475   -1482.0475   -1568.7316   -1568.7316    335.47627    335.47627    182967.92    182967.92    245.96806    245.96806 
Loop time of 4.4056 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.611 ns/day, 1.224 hours/ns, 226.984 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.1529     | 4.1529     | 4.1529     |   0.0 | 94.26
Neigh   | 0.065142   | 0.065142   | 0.065142   |   0.0 |  1.48
Comm    | 0.01863    | 0.01863    | 0.01863    |   0.0 |  0.42
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.13956    | 0.13956    | 0.13956    |   0.0 |  3.17
Other   |            | 0.02931    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2846 ave 2846 max 2846 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:  71722 ave 71722 max 71722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71722
Ave neighs/atom = 35.861
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1482.0475   -1482.0475   -1568.7316   -1568.7316    335.47627    335.47627    182967.92    182967.92    245.96806    245.96806 
    2000   -1499.2349   -1499.2349   -1583.6686   -1583.6686    326.76705    326.76705    182641.05    182641.05    70.053737    70.053737 
Loop time of 4.43808 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.468 ns/day, 1.233 hours/ns, 225.323 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    | 4.194      | 4.194      | 4.194      |   0.0 | 94.50
Neigh   | 0.025946   | 0.025946   | 0.025946   |   0.0 |  0.58
Comm    | 0.018412   | 0.018412   | 0.018412   |   0.0 |  0.41
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.17033    | 0.17033    | 0.17033    |   0.0 |  3.84
Other   |            | 0.02938    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2830 ave 2830 max 2830 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:  72422 ave 72422 max 72422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72422
Ave neighs/atom = 36.211
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1499.2349   -1499.2349   -1583.6686   -1583.6686    326.76705    326.76705    182641.05    182641.05    70.053737    70.053737 
    3000    -1499.013    -1499.013   -1584.0773   -1584.0773    329.20771    329.20771    184314.11    184314.11   -122.21119   -122.21119 
Loop time of 4.65833 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.547 ns/day, 1.294 hours/ns, 214.669 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2782     | 4.2782     | 4.2782     |   0.0 | 91.84
Neigh   | 0.042653   | 0.042653   | 0.042653   |   0.0 |  0.92
Comm    | 0.078779   | 0.078779   | 0.078779   |   0.0 |  1.69
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.2407     | 0.2407     | 0.2407     |   0.0 |  5.17
Other   |            | 0.01798    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2825 ave 2825 max 2825 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:  71638 ave 71638 max 71638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71638
Ave neighs/atom = 35.819
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -1499.013    -1499.013   -1584.0773   -1584.0773    329.20771    329.20771    184314.11    184314.11   -122.21119   -122.21119 
    4000   -1495.9791   -1495.9791    -1582.392    -1582.392    334.42702    334.42702    183961.34    183961.34   -86.502731   -86.502731 
Loop time of 4.13908 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.874 ns/day, 1.150 hours/ns, 241.600 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    | 3.8472     | 3.8472     | 3.8472     |   0.0 | 92.95
Neigh   | 0.065524   | 0.065524   | 0.065524   |   0.0 |  1.58
Comm    | 0.0384     | 0.0384     | 0.0384     |   0.0 |  0.93
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.15864    | 0.15864    | 0.15864    |   0.0 |  3.83
Other   |            | 0.0293     |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2862 ave 2862 max 2862 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:  71774 ave 71774 max 71774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71774
Ave neighs/atom = 35.887
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1495.9791   -1495.9791    -1582.392    -1582.392    334.42702    334.42702    183961.34    183961.34   -86.502731   -86.502731 
    5000    -1497.924    -1497.924   -1582.7295   -1582.7295    328.20617    328.20617    183967.12    183967.12   -71.336381   -71.336381 
Loop time of 3.99306 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.638 ns/day, 1.109 hours/ns, 250.435 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6845     | 3.6845     | 3.6845     |   0.0 | 92.27
Neigh   | 0.061989   | 0.061989   | 0.061989   |   0.0 |  1.55
Comm    | 0.018465   | 0.018465   | 0.018465   |   0.0 |  0.46
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19866    | 0.19866    | 0.19866    |   0.0 |  4.98
Other   |            | 0.02941    |            |       |  0.74

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2852 ave 2852 max 2852 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:  71086 ave 71086 max 71086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71086
Ave neighs/atom = 35.543
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 = 326.875103766935, Press = -69.2524493995968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -1497.924    -1497.924   -1582.7295   -1582.7295    328.20617    328.20617    183967.12    183967.12   -71.336381   -71.336381 
    6000   -1494.0714   -1494.0714   -1580.6171   -1580.6171    334.94068    334.94068    183555.42    183555.42   -35.967131   -35.967131 
Loop time of 4.18814 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.630 ns/day, 1.163 hours/ns, 238.769 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8822     | 3.8822     | 3.8822     |   0.0 | 92.69
Neigh   | 0.081696   | 0.081696   | 0.081696   |   0.0 |  1.95
Comm    | 0.050657   | 0.050657   | 0.050657   |   0.0 |  1.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16421    | 0.16421    | 0.16421    |   0.0 |  3.92
Other   |            | 0.009397   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2858 ave 2858 max 2858 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:  71526 ave 71526 max 71526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71526
Ave neighs/atom = 35.763
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 = 332.338217856046, Press = -8.19098586134282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1494.0714   -1494.0714   -1580.6171   -1580.6171    334.94068    334.94068    183555.42    183555.42   -35.967131   -35.967131 
    7000   -1497.6358   -1497.6358   -1585.2445   -1585.2445    339.05461    339.05461    183615.46    183615.46   -33.467535   -33.467535 
Loop time of 4.18889 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.626 ns/day, 1.164 hours/ns, 238.727 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8518     | 3.8518     | 3.8518     |   0.0 | 91.95
Neigh   | 0.04534    | 0.04534    | 0.04534    |   0.0 |  1.08
Comm    | 0.058834   | 0.058834   | 0.058834   |   0.0 |  1.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22352    | 0.22352    | 0.22352    |   0.0 |  5.34
Other   |            | 0.009361   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2852 ave 2852 max 2852 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:  71454 ave 71454 max 71454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71454
Ave neighs/atom = 35.727
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 = 332.668232605117, Press = -2.23392159527225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1497.6358   -1497.6358   -1585.2445   -1585.2445    339.05461    339.05461    183615.46    183615.46   -33.467535   -33.467535 
    8000   -1495.6005   -1495.6005     -1581.52     -1581.52    332.51736    332.51736    184331.36    184331.36   -85.426657   -85.426657 
Loop time of 4.70831 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.351 ns/day, 1.308 hours/ns, 212.390 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3704     | 4.3704     | 4.3704     |   0.0 | 92.82
Neigh   | 0.046044   | 0.046044   | 0.046044   |   0.0 |  0.98
Comm    | 0.058663   | 0.058663   | 0.058663   |   0.0 |  1.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18367    | 0.18367    | 0.18367    |   0.0 |  3.90
Other   |            | 0.04948    |            |       |  1.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2846 ave 2846 max 2846 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:  71228 ave 71228 max 71228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71228
Ave neighs/atom = 35.614
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 = 333.284818282237, Press = -1.2912349410727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1495.6005   -1495.6005     -1581.52     -1581.52    332.51736    332.51736    184331.36    184331.36   -85.426657   -85.426657 
    9000   -1499.0066   -1499.0066   -1584.0374   -1584.0374     329.0781     329.0781    183440.91    183440.91   -16.852792   -16.852792 
Loop time of 4.58412 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.848 ns/day, 1.273 hours/ns, 218.144 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2827     | 4.2827     | 4.2827     |   0.0 | 93.42
Neigh   | 0.085419   | 0.085419   | 0.085419   |   0.0 |  1.86
Comm    | 0.018522   | 0.018522   | 0.018522   |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16742    | 0.16742    | 0.16742    |   0.0 |  3.65
Other   |            | 0.03003    |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2873 ave 2873 max 2873 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:  71406 ave 71406 max 71406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71406
Ave neighs/atom = 35.703
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 = 333.490470608495, Press = -5.00125854563239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1499.0066   -1499.0066   -1584.0374   -1584.0374     329.0781     329.0781    183440.91    183440.91   -16.852792   -16.852792 
   10000   -1493.9809   -1493.9809   -1583.1915   -1583.1915    345.25423    345.25423    183497.29    183497.29    26.678182    26.678182 
Loop time of 4.45799 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.381 ns/day, 1.238 hours/ns, 224.317 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2219     | 4.2219     | 4.2219     |   0.0 | 94.70
Neigh   | 0.044942   | 0.044942   | 0.044942   |   0.0 |  1.01
Comm    | 0.01877    | 0.01877    | 0.01877    |   0.0 |  0.42
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.16298    | 0.16298    | 0.16298    |   0.0 |  3.66
Other   |            | 0.009317   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2854 ave 2854 max 2854 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:  71030 ave 71030 max 71030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71030
Ave neighs/atom = 35.515
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 = 333.634972940964, Press = -3.36001244491105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1493.9809   -1493.9809   -1583.1915   -1583.1915    345.25423    345.25423    183497.29    183497.29    26.678182    26.678182 
   11000   -1497.5934   -1497.5934   -1583.6171   -1583.6171    332.92062    332.92062    183128.19    183128.19    66.151789    66.151789 
Loop time of 3.54756 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.355 ns/day, 0.985 hours/ns, 281.884 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.2707     | 3.2707     | 3.2707     |   0.0 | 92.20
Neigh   | 0.086142   | 0.086142   | 0.086142   |   0.0 |  2.43
Comm    | 0.018265   | 0.018265   | 0.018265   |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12315    | 0.12315    | 0.12315    |   0.0 |  3.47
Other   |            | 0.04925    |            |       |  1.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2874 ave 2874 max 2874 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:  71710 ave 71710 max 71710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71710
Ave neighs/atom = 35.855
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 = 333.483072461442, Press = -1.97455498361129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1497.5934   -1497.5934   -1583.6171   -1583.6171    332.92062    332.92062    183128.19    183128.19    66.151789    66.151789 
   12000   -1498.7497   -1498.7497   -1584.7674   -1584.7674    332.89727    332.89727    182848.52    182848.52     98.04804     98.04804 
Loop time of 3.83427 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.534 ns/day, 1.065 hours/ns, 260.806 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5622     | 3.5622     | 3.5622     |   0.0 | 92.91
Neigh   | 0.022332   | 0.022332   | 0.022332   |   0.0 |  0.58
Comm    | 0.038327   | 0.038327   | 0.038327   |   0.0 |  1.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2021     | 0.2021     | 0.2021     |   0.0 |  5.27
Other   |            | 0.009223   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2863 ave 2863 max 2863 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:  71296 ave 71296 max 71296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71296
Ave neighs/atom = 35.648
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 = 333.388839142037, Press = -1.37206222180384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1498.7497   -1498.7497   -1584.7674   -1584.7674    332.89727    332.89727    182848.52    182848.52     98.04804     98.04804 
   13000   -1495.1834   -1495.1834     -1581.77     -1581.77    335.09887    335.09887    183294.65    183294.65     33.57714     33.57714 
Loop time of 3.77736 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.873 ns/day, 1.049 hours/ns, 264.735 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4859     | 3.4859     | 3.4859     |   0.0 | 92.28
Neigh   | 0.040564   | 0.040564   | 0.040564   |   0.0 |  1.07
Comm    | 0.018419   | 0.018419   | 0.018419   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18307    | 0.18307    | 0.18307    |   0.0 |  4.85
Other   |            | 0.04937    |            |       |  1.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2881 ave 2881 max 2881 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:  71732 ave 71732 max 71732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71732
Ave neighs/atom = 35.866
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 = 333.537142673929, Press = -0.470771760146743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1495.1834   -1495.1834     -1581.77     -1581.77    335.09887    335.09887    183294.65    183294.65     33.57714     33.57714 
   14000   -1500.0878   -1500.0878   -1584.5267   -1584.5267    326.78741    326.78741    182704.12    182704.12     55.12363     55.12363 
Loop time of 3.80858 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.686 ns/day, 1.058 hours/ns, 262.565 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5739     | 3.5739     | 3.5739     |   0.0 | 93.84
Neigh   | 0.041517   | 0.041517   | 0.041517   |   0.0 |  1.09
Comm    | 0.018764   | 0.018764   | 0.018764   |   0.0 |  0.49
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16494    | 0.16494    | 0.16494    |   0.0 |  4.33
Other   |            | 0.009438   |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2892 ave 2892 max 2892 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:  71834 ave 71834 max 71834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71834
Ave neighs/atom = 35.917
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 = 333.525579240777, Press = -0.404765506626117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1500.0878   -1500.0878   -1584.5267   -1584.5267    326.78741    326.78741    182704.12    182704.12     55.12363     55.12363 
   15000   -1499.1811   -1499.1811   -1585.6899   -1585.6899    334.79797    334.79797    181637.06    181637.06    236.52783    236.52783 
Loop time of 3.75185 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.029 ns/day, 1.042 hours/ns, 266.535 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4582     | 3.4582     | 3.4582     |   0.0 | 92.17
Neigh   | 0.08379    | 0.08379    | 0.08379    |   0.0 |  2.23
Comm    | 0.038226   | 0.038226   | 0.038226   |   0.0 |  1.02
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16249    | 0.16249    | 0.16249    |   0.0 |  4.33
Other   |            | 0.009119   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2877 ave 2877 max 2877 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:  72094 ave 72094 max 72094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72094
Ave neighs/atom = 36.047
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 = 333.49563396681, Press = -1.37419723910555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1499.1811   -1499.1811   -1585.6899   -1585.6899    334.79797    334.79797    181637.06    181637.06    236.52783    236.52783 
   16000   -1493.0178   -1493.0178    -1582.486    -1582.486    346.25113    346.25113    182736.59    182736.59    117.01956    117.01956 
Loop time of 3.80174 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.726 ns/day, 1.056 hours/ns, 263.038 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    | 3.5865     | 3.5865     | 3.5865     |   0.0 | 94.34
Neigh   | 0.044774   | 0.044774   | 0.044774   |   0.0 |  1.18
Comm    | 0.018456   | 0.018456   | 0.018456   |   0.0 |  0.49
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14273    | 0.14273    | 0.14273    |   0.0 |  3.75
Other   |            | 0.009208   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2845 ave 2845 max 2845 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:  71540 ave 71540 max 71540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71540
Ave neighs/atom = 35.77
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 = 333.527313661115, Press = -0.630009065496529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1493.0178   -1493.0178    -1582.486    -1582.486    346.25113    346.25113    182736.59    182736.59    117.01956    117.01956 
   17000   -1496.8441   -1496.8441   -1580.1544   -1580.1544    322.41957    322.41957    182730.54    182730.54    96.456707    96.456707 
Loop time of 3.80835 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.687 ns/day, 1.058 hours/ns, 262.581 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4534     | 3.4534     | 3.4534     |   0.0 | 90.68
Neigh   | 0.084093   | 0.084093   | 0.084093   |   0.0 |  2.21
Comm    | 0.018439   | 0.018439   | 0.018439   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2431     | 0.2431     | 0.2431     |   0.0 |  6.38
Other   |            | 0.009239   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2838 ave 2838 max 2838 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:  72034 ave 72034 max 72034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72034
Ave neighs/atom = 36.017
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 = 333.497204990582, Press = -0.00619337565678717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1496.8441   -1496.8441   -1580.1544   -1580.1544    322.41957    322.41957    182730.54    182730.54    96.456707    96.456707 
   18000   -1501.6413   -1501.6413   -1585.8038   -1585.8038    325.71756    325.71756    182932.11    182932.11    57.503621    57.503621 
Loop time of 3.75229 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.026 ns/day, 1.042 hours/ns, 266.504 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    | 3.4764     | 3.4764     | 3.4764     |   0.0 | 92.65
Neigh   | 0.024242   | 0.024242   | 0.024242   |   0.0 |  0.65
Comm    | 0.058189   | 0.058189   | 0.058189   |   0.0 |  1.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18432    | 0.18432    | 0.18432    |   0.0 |  4.91
Other   |            | 0.009114   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2863 ave 2863 max 2863 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:  72336 ave 72336 max 72336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72336
Ave neighs/atom = 36.168
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 = 333.550639893288, Press = -0.0232460147343681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1501.6413   -1501.6413   -1585.8038   -1585.8038    325.71756    325.71756    182932.11    182932.11    57.503621    57.503621 
   19000     -1501.92     -1501.92   -1585.5603   -1585.5603    323.69646    323.69646    182397.49    182397.49    116.32421    116.32421 
Loop time of 3.82744 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.574 ns/day, 1.063 hours/ns, 261.271 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5727     | 3.5727     | 3.5727     |   0.0 | 93.35
Neigh   | 0.061993   | 0.061993   | 0.061993   |   0.0 |  1.62
Comm    | 0.038312   | 0.038312   | 0.038312   |   0.0 |  1.00
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.14504    | 0.14504    | 0.14504    |   0.0 |  3.79
Other   |            | 0.009352   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2866 ave 2866 max 2866 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:  72020 ave 72020 max 72020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72020
Ave neighs/atom = 36.01
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 = 333.465653263602, Press = 0.123274849559707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000     -1501.92     -1501.92   -1585.5603   -1585.5603    323.69646    323.69646    182397.49    182397.49    116.32421    116.32421 
   20000   -1495.1947   -1495.1947   -1581.6135   -1581.6135    334.44976    334.44976    182839.09    182839.09    126.39681    126.39681 
Loop time of 3.51821 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.558 ns/day, 0.977 hours/ns, 284.235 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3029     | 3.3029     | 3.3029     |   0.0 | 93.88
Neigh   | 0.023653   | 0.023653   | 0.023653   |   0.0 |  0.67
Comm    | 0.037975   | 0.037975   | 0.037975   |   0.0 |  1.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14444    | 0.14444    | 0.14444    |   0.0 |  4.11
Other   |            | 0.009248   |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2873 ave 2873 max 2873 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:  72234 ave 72234 max 72234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72234
Ave neighs/atom = 36.117
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 = 333.355139846029, Press = 0.832289919594889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1495.1947   -1495.1947   -1581.6135   -1581.6135    334.44976    334.44976    182839.09    182839.09    126.39681    126.39681 
   21000   -1500.4291   -1500.4291   -1581.7011   -1581.7011    314.53119    314.53119    183255.85    183255.85    2.7367113    2.7367113 
Loop time of 3.81442 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.651 ns/day, 1.060 hours/ns, 262.163 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    | 3.5241     | 3.5241     | 3.5241     |   0.0 | 92.39
Neigh   | 0.077734   | 0.077734   | 0.077734   |   0.0 |  2.04
Comm    | 0.038628   | 0.038628   | 0.038628   |   0.0 |  1.01
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14462    | 0.14462    | 0.14462    |   0.0 |  3.79
Other   |            | 0.02937    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2858 ave 2858 max 2858 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:  71936 ave 71936 max 71936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71936
Ave neighs/atom = 35.968
Neighbor list builds = 9
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 = 333.246712427065, Press = 0.478686349251708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1500.4291   -1500.4291   -1581.7011   -1581.7011    314.53119    314.53119    183255.85    183255.85    2.7367113    2.7367113 
   22000   -1499.2575   -1499.2575   -1585.8936   -1585.8936    335.29058    335.29058    183178.26    183178.26    23.950515    23.950515 
Loop time of 3.82723 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.575 ns/day, 1.063 hours/ns, 261.286 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4743     | 3.4743     | 3.4743     |   0.0 | 90.78
Neigh   | 0.097234   | 0.097234   | 0.097234   |   0.0 |  2.54
Comm    | 0.038309   | 0.038309   | 0.038309   |   0.0 |  1.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18791    | 0.18791    | 0.18791    |   0.0 |  4.91
Other   |            | 0.02945    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2869 ave 2869 max 2869 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:  71992 ave 71992 max 71992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71992
Ave neighs/atom = 35.996
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"
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
183482.453958814

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0