# 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 5.457114815711976*${_u_distance}
variable latticeconst_converted equal 5.457114815711976*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.45711481571198
Lattice spacing in x,y,z = 5.45711 5.45711 5.45711
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.5711 54.5711 54.5711)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000775099 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_LeeHwang_2012GGA_Si__MO_040570764911_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 162513.436448064    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 162513.436448064*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 162513.436448064 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 5.78935
  ghost atom cutoff = 5.78935
  binsize = 2.89467, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78935
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22436.296   -22436.296    -22718.72    -22718.72       273.15       273.15    162513.44    162513.44    1856.2296    1856.2296 
    1000   -22129.321   -22129.321   -22404.966   -22404.966    266.59307    266.59307    163477.78    163477.78    248.67551    248.67551 
Loop time of 87.4198 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.283 hours/ns, 11.439 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    | 86.411     | 86.411     | 86.411     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15099    | 0.15099    | 0.15099    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.74218    | 0.74218    | 0.74218    |   0.0 |  0.85
Other   |            | 0.116      |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22129.321   -22129.321   -22404.966   -22404.966    266.59307    266.59307    163477.78    163477.78    248.67551    248.67551 
    2000   -22161.387   -22161.387   -22439.382   -22439.382    268.86639    268.86639    163575.52    163575.52   -385.16808   -385.16808 
Loop time of 95.5152 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.532 hours/ns, 10.470 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.646     | 94.646     | 94.646     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09318    | 0.09318    | 0.09318    |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.74005    | 0.74005    | 0.74005    |   0.0 |  0.77
Other   |            | 0.0355     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275018 ave 275018 max 275018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275018
Ave neighs/atom = 34.3772
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22161.387   -22161.387   -22439.382   -22439.382    268.86639    268.86639    163575.52    163575.52   -385.16808   -385.16808 
    3000   -22141.971   -22141.971   -22428.533   -22428.533    277.15168    277.15168    163586.19    163586.19   -224.32729   -224.32729 
Loop time of 93.5146 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.976 hours/ns, 10.694 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.459     | 92.459     | 92.459     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17429    | 0.17429    | 0.17429    |   0.0 |  0.19
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.76399    | 0.76399    | 0.76399    |   0.0 |  0.82
Other   |            | 0.1169     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274350 ave 274350 max 274350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274350
Ave neighs/atom = 34.2938
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22141.971   -22141.971   -22428.533   -22428.533    277.15168    277.15168    163586.19    163586.19   -224.32729   -224.32729 
    4000   -22152.633   -22152.633   -22439.227   -22439.227    277.18344    277.18344    163470.63    163470.63    174.81201    174.81201 
Loop time of 89.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.963 ns/day, 24.928 hours/ns, 11.143 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.003     | 89.003     | 89.003     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.13
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.56777    | 0.56777    | 0.56777    |   0.0 |  0.63
Other   |            | 0.05583    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274300 ave 274300 max 274300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274300
Ave neighs/atom = 34.2875
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22152.633   -22152.633   -22439.227   -22439.227    277.18344    277.18344    163470.63    163470.63    174.81201    174.81201 
    5000   -22150.726   -22150.726   -22432.066   -22432.066    272.10197    272.10197    163380.32    163380.32    506.24859    506.24859 
Loop time of 85.0893 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.015 ns/day, 23.636 hours/ns, 11.752 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.348     | 84.348     | 84.348     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053431   | 0.053431   | 0.053431   |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.652      | 0.652      | 0.652      |   0.0 |  0.77
Other   |            | 0.03561    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274194 ave 274194 max 274194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274194
Ave neighs/atom = 34.2743
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 = 274.945644136432, Press = 46.1273585642192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22150.726   -22150.726   -22432.066   -22432.066    272.10197    272.10197    163380.32    163380.32    506.24859    506.24859 
    6000   -22146.362   -22146.362   -22433.589   -22433.589    277.79542    277.79542    163461.72    163461.72    273.24899    273.24899 
Loop time of 83.4022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.167 hours/ns, 11.990 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    | 82.438     | 82.438     | 82.438     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17327    | 0.17327    | 0.17327    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.65486    | 0.65486    | 0.65486    |   0.0 |  0.79
Other   |            | 0.1359     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274472 ave 274472 max 274472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274472
Ave neighs/atom = 34.309
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 = 272.780341762945, Press = 29.7256586279395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22146.362   -22146.362   -22433.589   -22433.589    277.79542    277.79542    163461.72    163461.72    273.24899    273.24899 
    7000    -22155.09    -22155.09   -22429.153   -22429.153    265.06369    265.06369    163648.75    163648.75   -565.81868   -565.81868 
Loop time of 84.1631 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.379 hours/ns, 11.882 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    | 83.305     | 83.305     | 83.305     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11661    | 0.11661    | 0.11661    |   0.0 |  0.14
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.68533    | 0.68533    | 0.68533    |   0.0 |  0.81
Other   |            | 0.0562     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274326 ave 274326 max 274326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274326
Ave neighs/atom = 34.2908
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 = 273.10342452251, Press = 7.35065623219244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -22155.09    -22155.09   -22429.153   -22429.153    265.06369    265.06369    163648.75    163648.75   -565.81868   -565.81868 
    8000   -22145.059   -22145.059   -22432.672   -22432.672    278.16813    278.16813    163606.23    163606.23   -313.95127   -313.95127 
Loop time of 94.1588 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.918 ns/day, 26.155 hours/ns, 10.620 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    | 93.271     | 93.271     | 93.271     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094761   | 0.094761   | 0.094761   |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.71724    | 0.71724    | 0.71724    |   0.0 |  0.76
Other   |            | 0.07601    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274360 ave 274360 max 274360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274360
Ave neighs/atom = 34.295
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 = 273.152046425795, Press = -0.282453883970564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22145.059   -22145.059   -22432.672   -22432.672    278.16813    278.16813    163606.23    163606.23   -313.95127   -313.95127 
    9000   -22152.229   -22152.229   -22436.294   -22436.294    274.73654    274.73654    163511.91    163511.91   -16.600047   -16.600047 
Loop time of 97.5671 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.886 ns/day, 27.102 hours/ns, 10.249 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.631     | 96.631     | 96.631     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11349    | 0.11349    | 0.11349    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76606    | 0.76606    | 0.76606    |   0.0 |  0.79
Other   |            | 0.05664    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274252 ave 274252 max 274252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274252
Ave neighs/atom = 34.2815
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 = 273.082006233999, Press = -1.05592182388186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22152.229   -22152.229   -22436.294   -22436.294    274.73654    274.73654    163511.91    163511.91   -16.600047   -16.600047 
   10000   -22151.187   -22151.187   -22442.242   -22442.242    281.49787    281.49787    163420.22    163420.22     357.3331     357.3331 
Loop time of 92.7223 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.756 hours/ns, 10.785 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.683     | 91.683     | 91.683     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14125    | 0.14125    | 0.14125    |   0.0 |  0.15
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.82197    | 0.82197    | 0.82197    |   0.0 |  0.89
Other   |            | 0.07621    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274210 ave 274210 max 274210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274210
Ave neighs/atom = 34.2762
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 = 273.160210691721, Press = -0.492646828907891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22151.187   -22151.187   -22442.242   -22442.242    281.49787    281.49787    163420.22    163420.22     357.3331     357.3331 
   11000   -22144.278   -22144.278   -22426.027   -22426.027    272.49758    272.49758    163399.24    163399.24    492.41436    492.41436 
Loop time of 93.5044 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.973 hours/ns, 10.695 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    | 92.548     | 92.548     | 92.548     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17386    | 0.17386    | 0.17386    |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.70673    | 0.70673    | 0.70673    |   0.0 |  0.76
Other   |            | 0.07621    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274236 ave 274236 max 274236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274236
Ave neighs/atom = 34.2795
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 = 273.23015914835, Press = 2.3455586764762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22144.278   -22144.278   -22426.027   -22426.027    272.49758    272.49758    163399.24    163399.24    492.41436    492.41436 
   12000   -22152.098   -22152.098    -22441.54    -22441.54    279.93762    279.93762     163501.8     163501.8    79.705745    79.705745 
Loop time of 91.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.317 hours/ns, 10.972 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.371     | 90.371     | 90.371     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11445    | 0.11445    | 0.11445    |   0.0 |  0.13
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.5803     | 0.5803     | 0.5803     |   0.0 |  0.64
Other   |            | 0.07611    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274548 ave 274548 max 274548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274548
Ave neighs/atom = 34.3185
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 = 273.177826279603, Press = 3.49679373185257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22152.098   -22152.098    -22441.54    -22441.54    279.93762    279.93762     163501.8     163501.8    79.705745    79.705745 
   13000   -22147.241   -22147.241   -22431.909   -22431.909    275.32055    275.32055    163634.02    163634.02   -439.52831   -439.52831 
Loop time of 88.1959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.499 hours/ns, 11.338 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.236     | 87.236     | 87.236     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093754   | 0.093754   | 0.093754   |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.83012    | 0.83012    | 0.83012    |   0.0 |  0.94
Other   |            | 0.03626    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274016 ave 274016 max 274016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274016
Ave neighs/atom = 34.252
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 = 273.194220197394, Press = 1.45498630830448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22147.241   -22147.241   -22431.909   -22431.909    275.32055    275.32055    163634.02    163634.02   -439.52831   -439.52831 
   14000   -22150.286   -22150.286   -22429.974   -22429.974     270.5039     270.5039    163645.94    163645.94   -526.69907   -526.69907 
Loop time of 99.3137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.870 ns/day, 27.587 hours/ns, 10.069 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.279     | 98.279     | 98.279     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16374    | 0.16374    | 0.16374    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.83523    | 0.83523    | 0.83523    |   0.0 |  0.84
Other   |            | 0.03568    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274022 ave 274022 max 274022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274022
Ave neighs/atom = 34.2527
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 = 273.222160709203, Press = -0.57816299232407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22150.286   -22150.286   -22429.974   -22429.974     270.5039     270.5039    163645.94    163645.94   -526.69907   -526.69907 
   15000   -22155.329   -22155.329   -22431.753   -22431.753    267.34744    267.34744     163540.8     163540.8   -118.32516   -118.32516 
Loop time of 98.9622 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.873 ns/day, 27.489 hours/ns, 10.105 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.904     | 97.904     | 97.904     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13234    | 0.13234    | 0.13234    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.84962    | 0.84962    | 0.84962    |   0.0 |  0.86
Other   |            | 0.0757     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274226 ave 274226 max 274226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274226
Ave neighs/atom = 34.2782
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 = 273.220664142943, Press = -1.3378871906667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22155.329   -22155.329   -22431.753   -22431.753    267.34744    267.34744     163540.8     163540.8   -118.32516   -118.32516 
   16000   -22147.423   -22147.423   -22433.263   -22433.263    276.45338    276.45338    163452.05    163452.05    290.51225    290.51225 
Loop time of 99.6164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.867 ns/day, 27.671 hours/ns, 10.039 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.743     | 98.743     | 98.743     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16297    | 0.16297    | 0.16297    |   0.0 |  0.16
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.61457    | 0.61457    | 0.61457    |   0.0 |  0.62
Other   |            | 0.09543    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274352 ave 274352 max 274352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274352
Ave neighs/atom = 34.294
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 = 273.129783262792, Press = -0.619422583953666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22147.423   -22147.423   -22433.263   -22433.263    276.45338    276.45338    163452.05    163452.05    290.51225    290.51225 
   17000   -22147.333   -22147.333   -22429.202   -22429.202    272.61313    272.61313    163442.24    163442.24    318.48833    318.48833 
Loop time of 98.6566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.876 ns/day, 27.405 hours/ns, 10.136 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.658     | 97.658     | 97.658     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17346    | 0.17346    | 0.17346    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.72028    | 0.72028    | 0.72028    |   0.0 |  0.73
Other   |            | 0.1048     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274338 ave 274338 max 274338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274338
Ave neighs/atom = 34.2923
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 = 273.126927202859, Press = 0.549410344518105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22147.333   -22147.333   -22429.202   -22429.202    272.61313    272.61313    163442.24    163442.24    318.48833    318.48833 
   18000   -22154.245   -22154.245   -22428.685   -22428.685    265.42848    265.42848    163497.15    163497.15    18.998783    18.998783 
Loop time of 99.7488 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.708 hours/ns, 10.025 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.573     | 98.573     | 98.573     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20391    | 0.20391    | 0.20391    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.89629    | 0.89629    | 0.89629    |   0.0 |  0.90
Other   |            | 0.07555    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274394 ave 274394 max 274394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274394
Ave neighs/atom = 34.2993
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 = 273.171724465736, Press = 0.839509691606697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22154.245   -22154.245   -22428.685   -22428.685    265.42848    265.42848    163497.15    163497.15    18.998783    18.998783 
   19000   -22148.251   -22148.251   -22430.011   -22430.011    272.50771    272.50771    163627.17    163627.17   -441.68005   -441.68005 
Loop time of 97.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.888 ns/day, 27.042 hours/ns, 10.272 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.275     | 96.275     | 96.275     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13319    | 0.13319    | 0.13319    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.8374     | 0.8374     | 0.8374     |   0.0 |  0.86
Other   |            | 0.1063     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274640 ave 274640 max 274640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274640
Ave neighs/atom = 34.33
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 = 273.154498607122, Press = 0.59448766629355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22148.251   -22148.251   -22430.011   -22430.011    272.50771    272.50771    163627.17    163627.17   -441.68005   -441.68005 
   20000   -22157.317   -22157.317   -22434.724   -22434.724    268.29789    268.29789    163671.19    163671.19   -669.55174   -669.55174 
Loop time of 95.4374 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.510 hours/ns, 10.478 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.285     | 94.285     | 94.285     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11402    | 0.11402    | 0.11402    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.92232    | 0.92232    | 0.92232    |   0.0 |  0.97
Other   |            | 0.1161     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274214 ave 274214 max 274214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274214
Ave neighs/atom = 34.2767
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 = 273.032153464956, Press = -0.766097952351982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22157.317   -22157.317   -22434.724   -22434.724    268.29789    268.29789    163671.19    163671.19   -669.55174   -669.55174 
   21000   -22149.741   -22149.741   -22430.676   -22430.676     271.7099     271.7099    163478.21    163478.21      155.056      155.056 
Loop time of 95.5466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.904 ns/day, 26.541 hours/ns, 10.466 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.631     | 94.631     | 94.631     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17358    | 0.17358    | 0.17358    |   0.0 |  0.18
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.7059     | 0.7059     | 0.7059     |   0.0 |  0.74
Other   |            | 0.03598    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274106 ave 274106 max 274106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274106
Ave neighs/atom = 34.2632
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 = 273.076136926811, Press = -1.45598819360713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22149.741   -22149.741   -22430.676   -22430.676     271.7099     271.7099    163478.21    163478.21      155.056      155.056 
   22000   -22148.428   -22148.428   -22437.369   -22437.369    279.45314    279.45314    163422.08    163422.08    408.36094    408.36094 
Loop time of 89.3466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.967 ns/day, 24.819 hours/ns, 11.192 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.367     | 88.367     | 88.367     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12127    | 0.12127    | 0.12127    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.80134    | 0.80134    | 0.80134    |   0.0 |  0.90
Other   |            | 0.05743    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274286 ave 274286 max 274286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274286
Ave neighs/atom = 34.2858
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
163515.043000908

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0