# 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 3.987558534741402*${_u_distance}
variable latticeconst_converted equal 3.987558534741402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9875585347414
Lattice spacing in x,y,z = 3.98756 3.98756 3.98756
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.8756 39.8756 39.8756)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000476122 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 63404.6652224655    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63404.6652224655*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63404.6652224655 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13419.699   -13419.699   -13550.555   -13550.555       253.15       253.15    63404.665    63404.665     2204.388     2204.388 
    1000   -13277.029   -13277.029   -13413.007   -13413.007    263.05778    263.05778    64454.312    64454.312   -1134.1665   -1134.1665 
Loop time of 39.2222 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.203 ns/day, 10.895 hours/ns, 25.496 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.236     | 38.236     | 38.236     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38297    | 0.38297    | 0.38297    |   0.0 |  0.98
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.5219     | 0.5219     | 0.5219     |   0.0 |  1.33
Other   |            | 0.081      |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13277.029   -13277.029   -13413.007   -13413.007    263.05778    263.05778    64454.312    64454.312   -1134.1665   -1134.1665 
    2000   -13287.224   -13287.224   -13418.669   -13418.669    254.29019    254.29019     64327.82     64327.82    131.84971    131.84971 
Loop time of 42.2488 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.045 ns/day, 11.736 hours/ns, 23.669 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.21      | 41.21      | 41.21      |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.79326    | 0.79326    | 0.79326    |   0.0 |  1.88
Other   |            | 0.08064    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  546458 ave 546458 max 546458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546458
Ave neighs/atom = 136.614
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13287.224   -13287.224   -13418.669   -13418.669    254.29019    254.29019     64327.82     64327.82    131.84971    131.84971 
    3000   -13284.337   -13284.337   -13415.623   -13415.623    253.98002    253.98002    64367.712    64367.712   -177.22548   -177.22548 
Loop time of 41.9043 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.640 hours/ns, 23.864 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.704     | 40.704     | 40.704     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16492    | 0.16492    | 0.16492    |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.9543     | 0.9543     | 0.9543     |   0.0 |  2.28
Other   |            | 0.08061    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6830 ave 6830 max 6830 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:  546846 ave 546846 max 546846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546846
Ave neighs/atom = 136.712
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13284.337   -13284.337   -13415.623   -13415.623    253.98002    253.98002    64367.712    64367.712   -177.22548   -177.22548 
    4000   -13283.632   -13283.632   -13415.525   -13415.525    255.15506    255.15506    64353.745    64353.745    20.039763    20.039763 
Loop time of 41.6325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.075 ns/day, 11.565 hours/ns, 24.020 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.504     | 40.504     | 40.504     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34481    | 0.34481    | 0.34481    |   0.0 |  0.83
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.61314    | 0.61314    | 0.61314    |   0.0 |  1.47
Other   |            | 0.1704     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6798 ave 6798 max 6798 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:  546718 ave 546718 max 546718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546718
Ave neighs/atom = 136.679
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13283.632   -13283.632   -13415.525   -13415.525    255.15506    255.15506    64353.745    64353.745    20.039763    20.039763 
    5000   -13287.589   -13287.589   -13417.101   -13417.101    250.55056    250.55056    64351.021    64351.021   -140.86315   -140.86315 
Loop time of 41.5189 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.081 ns/day, 11.533 hours/ns, 24.085 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.39      | 40.39      | 40.39      |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19544    | 0.19544    | 0.19544    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.82342    | 0.82342    | 0.82342    |   0.0 |  1.98
Other   |            | 0.1104     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6873 ave 6873 max 6873 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:  546776 ave 546776 max 546776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546776
Ave neighs/atom = 136.694
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.628515355423, Press = -361.686245571673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13287.589   -13287.589   -13417.101   -13417.101    250.55056    250.55056    64351.021    64351.021   -140.86315   -140.86315 
    6000   -13281.513   -13281.513   -13416.485   -13416.485    261.11193    261.11193    64369.508    64369.508   -227.12372   -227.12372 
Loop time of 41.5013 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.082 ns/day, 11.528 hours/ns, 24.096 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.86      | 40.86      | 40.86      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15449    | 0.15449    | 0.15449    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43667    | 0.43667    | 0.43667    |   0.0 |  1.05
Other   |            | 0.05033    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  546892 ave 546892 max 546892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546892
Ave neighs/atom = 136.723
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.810901047252, Press = 11.9175934057139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13281.513   -13281.513   -13416.485   -13416.485    261.11193    261.11193    64369.508    64369.508   -227.12372   -227.12372 
    7000   -13287.884   -13287.884   -13420.067   -13420.067    255.71734    255.71734    64288.596    64288.596    540.06273    540.06273 
Loop time of 41.4285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.086 ns/day, 11.508 hours/ns, 24.138 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.694     | 40.694     | 40.694     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10511    | 0.10511    | 0.10511    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57893    | 0.57893    | 0.57893    |   0.0 |  1.40
Other   |            | 0.05038    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6930 ave 6930 max 6930 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:  546788 ave 546788 max 546788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546788
Ave neighs/atom = 136.697
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.001672947282, Press = -26.410053703547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13287.884   -13287.884   -13420.067   -13420.067    255.71734    255.71734    64288.596    64288.596    540.06273    540.06273 
    8000   -13283.086   -13283.086   -13414.997   -13414.997    255.19232    255.19232     64443.27     64443.27   -1178.9098   -1178.9098 
Loop time of 41.4063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.087 ns/day, 11.502 hours/ns, 24.151 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.435     | 40.435     | 40.435     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25443    | 0.25443    | 0.25443    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.63641    | 0.63641    | 0.63641    |   0.0 |  1.54
Other   |            | 0.08045    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6728 ave 6728 max 6728 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:  546968 ave 546968 max 546968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546968
Ave neighs/atom = 136.742
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.001196662049, Press = -0.522448570838305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13283.086   -13283.086   -13414.997   -13414.997    255.19232    255.19232     64443.27     64443.27   -1178.9098   -1178.9098 
    9000    -13285.67    -13285.67   -13414.923   -13414.923    250.04913    250.04913    64308.073    64308.073    654.97177    654.97177 
Loop time of 40.7797 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.119 ns/day, 11.328 hours/ns, 24.522 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.8       | 39.8       | 39.8       |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27575    | 0.27575    | 0.27575    |   0.0 |  0.68
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.68351    | 0.68351    | 0.68351    |   0.0 |  1.68
Other   |            | 0.02073    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6847 ave 6847 max 6847 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:  546508 ave 546508 max 546508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546508
Ave neighs/atom = 136.627
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.174673940279, Press = -1.14622184158395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13285.67    -13285.67   -13414.923   -13414.923    250.04913    250.04913    64308.073    64308.073    654.97177    654.97177 
   10000   -13281.912   -13281.912   -13413.448   -13413.448    254.46598    254.46598    64383.367    64383.367   -206.78792   -206.78792 
Loop time of 39.6559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.179 ns/day, 11.016 hours/ns, 25.217 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.777     | 38.777     | 38.777     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18149    | 0.18149    | 0.18149    |   0.0 |  0.46
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.62889    | 0.62889    | 0.62889    |   0.0 |  1.59
Other   |            | 0.0687     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6820 ave 6820 max 6820 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:  546958 ave 546958 max 546958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546958
Ave neighs/atom = 136.739
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.153974844757, Press = -3.44175832636371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13281.912   -13281.912   -13413.448   -13413.448    254.46598    254.46598    64383.367    64383.367   -206.78792   -206.78792 
   11000   -13288.615   -13288.615   -13418.315   -13418.315    250.91395    250.91395    64321.876    64321.876    179.66867    179.66867 
Loop time of 40.1665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.151 ns/day, 11.157 hours/ns, 24.896 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.332     | 39.332     | 39.332     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1857     | 0.1857     | 0.1857     |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.62763    | 0.62763    | 0.62763    |   0.0 |  1.56
Other   |            | 0.02102    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6876 ave 6876 max 6876 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:  546702 ave 546702 max 546702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546702
Ave neighs/atom = 136.675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.016230942136, Press = -3.27431267350448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13288.615   -13288.615   -13418.315   -13418.315    250.91395    250.91395    64321.876    64321.876    179.66867    179.66867 
   12000   -13286.704   -13286.704   -13415.805   -13415.805    249.75416    249.75416    64364.512    64364.512   -193.46921   -193.46921 
Loop time of 41.0742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.410 hours/ns, 24.346 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.157     | 40.157     | 40.157     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30826    | 0.30826    | 0.30826    |   0.0 |  0.75
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5581     | 0.5581     | 0.5581     |   0.0 |  1.36
Other   |            | 0.0504     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6853 ave 6853 max 6853 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:  546806 ave 546806 max 546806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546806
Ave neighs/atom = 136.702
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.944962551559, Press = -2.25587558077216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13286.704   -13286.704   -13415.805   -13415.805    249.75416    249.75416    64364.512    64364.512   -193.46921   -193.46921 
   13000    -13284.66    -13284.66   -13416.417   -13416.417    254.89257    254.89257    64325.544    64325.544    338.46575    338.46575 
Loop time of 41.0196 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.106 ns/day, 11.394 hours/ns, 24.379 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.227     | 40.227     | 40.227     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16507    | 0.16507    | 0.16507    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54679    | 0.54679    | 0.54679    |   0.0 |  1.33
Other   |            | 0.08051    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6873 ave 6873 max 6873 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:  546702 ave 546702 max 546702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546702
Ave neighs/atom = 136.675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.98534043046, Press = -1.39296184324272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13284.66    -13284.66   -13416.417   -13416.417    254.89257    254.89257    64325.544    64325.544    338.46575    338.46575 
   14000   -13287.647   -13287.647   -13419.521   -13419.521    255.11838    255.11838    64374.553    64374.553   -570.10337   -570.10337 
Loop time of 39.7711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.172 ns/day, 11.048 hours/ns, 25.144 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.777     | 38.777     | 38.777     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16475    | 0.16475    | 0.16475    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.74894    | 0.74894    | 0.74894    |   0.0 |  1.88
Other   |            | 0.0805     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6835 ave 6835 max 6835 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:  546916 ave 546916 max 546916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546916
Ave neighs/atom = 136.729
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.975903395561, Press = -2.00161414982557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13287.647   -13287.647   -13419.521   -13419.521    255.11838    255.11838    64374.553    64374.553   -570.10337   -570.10337 
   15000   -13285.803   -13285.803   -13416.935   -13416.935    253.68371    253.68371    64284.794    64284.794    890.99491    890.99491 
Loop time of 40.4678 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.241 hours/ns, 24.711 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.516     | 39.516     | 39.516     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28524    | 0.28524    | 0.28524    |   0.0 |  0.70
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.64654    | 0.64654    | 0.64654    |   0.0 |  1.60
Other   |            | 0.02028    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6883 ave 6883 max 6883 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:  546658 ave 546658 max 546658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546658
Ave neighs/atom = 136.665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.067409484329, Press = -0.906467398389628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13285.803   -13285.803   -13416.935   -13416.935    253.68371    253.68371    64284.794    64284.794    890.99491    890.99491 
   16000   -13284.792   -13284.792   -13417.077   -13417.077    255.91374    255.91374    64404.542    64404.542   -795.30644   -795.30644 
Loop time of 41.0526 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.105 ns/day, 11.404 hours/ns, 24.359 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.139     | 40.139     | 40.139     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24553    | 0.24553    | 0.24553    |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.64763    | 0.64763    | 0.64763    |   0.0 |  1.58
Other   |            | 0.02034    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6892 ave 6892 max 6892 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:  547024 ave 547024 max 547024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 547024
Ave neighs/atom = 136.756
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.14314558371, Press = -4.64795926934263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13284.792   -13284.792   -13417.077   -13417.077    255.91374    255.91374    64404.542    64404.542   -795.30644   -795.30644 
   17000   -13286.227   -13286.227   -13417.549   -13417.549    254.05102    254.05102    64346.914    64346.914    -35.46299    -35.46299 
Loop time of 38.8444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.224 ns/day, 10.790 hours/ns, 25.744 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.072     | 38.072     | 38.072     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094436   | 0.094436   | 0.094436   |   0.0 |  0.24
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.60679    | 0.60679    | 0.60679    |   0.0 |  1.56
Other   |            | 0.07103    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6820 ave 6820 max 6820 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:  546746 ave 546746 max 546746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546746
Ave neighs/atom = 136.686
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.139183279305, Press = 1.28441236723354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13286.227   -13286.227   -13417.549   -13417.549    254.05102    254.05102    64346.914    64346.914    -35.46299    -35.46299 
   18000   -13282.938   -13282.938   -13414.549   -13414.549    254.61153    254.61153     64349.79     64349.79    149.84688    149.84688 
Loop time of 36.1792 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.388 ns/day, 10.050 hours/ns, 27.640 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.345     | 35.345     | 35.345     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2349     | 0.2349     | 0.2349     |   0.0 |  0.65
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55858    | 0.55858    | 0.55858    |   0.0 |  1.54
Other   |            | 0.04033    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6822 ave 6822 max 6822 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:  546710 ave 546710 max 546710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546710
Ave neighs/atom = 136.678
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.152061250296, Press = -2.013170782563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13282.938   -13282.938   -13414.549   -13414.549    254.61153    254.61153     64349.79     64349.79    149.84688    149.84688 
   19000   -13285.171   -13285.171   -13416.424   -13416.424    253.91736    253.91736    64360.968    64360.968    -156.6397    -156.6397 
Loop time of 32.7082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.086 hours/ns, 30.573 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.034     | 32.034     | 32.034     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13543    | 0.13543    | 0.13543    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45675    | 0.45675    | 0.45675    |   0.0 |  1.40
Other   |            | 0.08215    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  546750 ave 546750 max 546750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546750
Ave neighs/atom = 136.688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.153778316759, Press = -0.836165121974697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13285.171   -13285.171   -13416.424   -13416.424    253.91736    253.91736    64360.968    64360.968    -156.6397    -156.6397 
   20000   -13284.669   -13284.669   -13417.768   -13417.768    257.48817    257.48817    64331.518    64331.518    161.60759    161.60759 
Loop time of 30.6222 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.821 ns/day, 8.506 hours/ns, 32.656 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.617     | 29.617     | 29.617     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20532    | 0.20532    | 0.20532    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.74964    | 0.74964    | 0.74964    |   0.0 |  2.45
Other   |            | 0.05021    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6910 ave 6910 max 6910 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:  546800 ave 546800 max 546800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546800
Ave neighs/atom = 136.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19986583077, Press = -1.46453253024719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13284.669   -13284.669   -13417.768   -13417.768    257.48817    257.48817    64331.518    64331.518    161.60759    161.60759 
   21000   -13285.201   -13285.201   -13416.561   -13416.561    254.12392    254.12392    64392.226    64392.226   -644.82003   -644.82003 
Loop time of 30.2826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.853 ns/day, 8.412 hours/ns, 33.022 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.696     | 29.696     | 29.696     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12479    | 0.12479    | 0.12479    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40162    | 0.40162    | 0.40162    |   0.0 |  1.33
Other   |            | 0.06024    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6783 ave 6783 max 6783 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:  546892 ave 546892 max 546892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546892
Ave neighs/atom = 136.723
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
64353.2324623946

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0