# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.182049587368965*${_u_distance}
variable latticeconst_converted equal 4.182049587368965*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.18204958736897
Lattice spacing in x,y,z = 4.18205 4.18205 4.18205
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.8205 41.8205 41.8205)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000383139 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73142.1183177838    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*1*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73142.1183177838*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73142.1183177838 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 = 8.19615
  ghost atom cutoff = 8.19615
  binsize = 4.09807, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15437.579   -15437.579   -15609.788   -15609.788       333.15       333.15    73142.118    73142.118    2514.8026    2514.8026 
    1000   -15250.328   -15250.328   -15424.915   -15424.915    337.75056    337.75056    75446.537    75446.537   -764.15295   -764.15295 
Loop time of 27.0767 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.191 ns/day, 7.521 hours/ns, 36.932 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.644     | 26.644     | 26.644     |   0.0 | 98.40
Neigh   | 0.00757    | 0.00757    | 0.00757    |   0.0 |  0.03
Comm    | 0.11908    | 0.11908    | 0.11908    |   0.0 |  0.44
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27682    | 0.27682    | 0.27682    |   0.0 |  1.02
Other   |            | 0.02925    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5879 ave 5879 max 5879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265928 ave 265928 max 265928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265928
Ave neighs/atom = 66.482
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15250.328   -15250.328   -15424.915   -15424.915    337.75056    337.75056    75446.537    75446.537   -764.15295   -764.15295 
    2000   -15273.637   -15273.637   -15444.347   -15444.347    330.25037    330.25037    75269.434    75269.434   -774.83793   -774.83793 
Loop time of 26.5185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.258 ns/day, 7.366 hours/ns, 37.710 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.191     | 26.191     | 26.191     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079259   | 0.079259   | 0.079259   |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.22789    | 0.22789    | 0.22789    |   0.0 |  0.86
Other   |            | 0.02035    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5893 ave 5893 max 5893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264356 ave 264356 max 264356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264356
Ave neighs/atom = 66.089
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15273.637   -15273.637   -15444.347   -15444.347    330.25037    330.25037    75269.434    75269.434   -774.83793   -774.83793 
    3000   -15256.573   -15256.573   -15432.384   -15432.384      340.118      340.118    75315.875    75315.875    -119.0862    -119.0862 
Loop time of 27.5558 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.654 hours/ns, 36.290 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.127     | 27.127     | 27.127     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060142   | 0.060142   | 0.060142   |   0.0 |  0.22
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30946    | 0.30946    | 0.30946    |   0.0 |  1.12
Other   |            | 0.05967    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5884 ave 5884 max 5884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265361 ave 265361 max 265361 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265361
Ave neighs/atom = 66.3402
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15256.573   -15256.573   -15432.384   -15432.384      340.118      340.118    75315.875    75315.875    -119.0862    -119.0862 
    4000   -15271.953   -15271.953   -15440.678   -15440.678    326.41051    326.41051    75258.472    75258.472   -363.16676   -363.16676 
Loop time of 25.9801 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.326 ns/day, 7.217 hours/ns, 38.491 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.537     | 25.537     | 25.537     |   0.0 | 98.29
Neigh   | 0.0078909  | 0.0078909  | 0.0078909  |   0.0 |  0.03
Comm    | 0.099015   | 0.099015   | 0.099015   |   0.0 |  0.38
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.2971     | 0.2971     | 0.2971     |   0.0 |  1.14
Other   |            | 0.03954    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5889 ave 5889 max 5889 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265487 ave 265487 max 265487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265487
Ave neighs/atom = 66.3718
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15271.953   -15271.953   -15440.678   -15440.678    326.41051    326.41051    75258.472    75258.472   -363.16676   -363.16676 
    5000   -15263.889   -15263.889   -15433.437   -15433.437    328.00218    328.00218    75277.333    75277.333    29.769506    29.769506 
Loop time of 26.3565 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.321 hours/ns, 37.941 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.005     | 26.005     | 26.005     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079248   | 0.079248   | 0.079248   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25232    | 0.25232    | 0.25232    |   0.0 |  0.96
Other   |            | 0.01972    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5884 ave 5884 max 5884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265335 ave 265335 max 265335 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265335
Ave neighs/atom = 66.3337
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 = 329.921684388389, Press = 150.373607393216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15263.889   -15263.889   -15433.437   -15433.437    328.00218    328.00218    75277.333    75277.333    29.769506    29.769506 
    6000   -15259.753   -15259.753   -15435.735   -15435.735    340.44842    340.44842    75303.619    75303.619   -187.19475   -187.19475 
Loop time of 26.7665 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.228 ns/day, 7.435 hours/ns, 37.360 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.456     | 26.456     | 26.456     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039168   | 0.039168   | 0.039168   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25173    | 0.25173    | 0.25173    |   0.0 |  0.94
Other   |            | 0.01952    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5903 ave 5903 max 5903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265154 ave 265154 max 265154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265154
Ave neighs/atom = 66.2885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.783858258235, Press = 9.52525042158402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15259.753   -15259.753   -15435.735   -15435.735    340.44842    340.44842    75303.619    75303.619   -187.19475   -187.19475 
    7000   -15267.935   -15267.935   -15439.713   -15439.713    332.31456    332.31456    75224.492    75224.492    98.771389    98.771389 
Loop time of 26.3681 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.277 ns/day, 7.324 hours/ns, 37.925 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.886     | 25.886     | 25.886     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11939    | 0.11939    | 0.11939    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34268    | 0.34268    | 0.34268    |   0.0 |  1.30
Other   |            | 0.0197     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5891 ave 5891 max 5891 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265103 ave 265103 max 265103 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265103
Ave neighs/atom = 66.2758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.210995857227, Press = 16.6403446918944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15267.935   -15267.935   -15439.713   -15439.713    332.31456    332.31456    75224.492    75224.492    98.771389    98.771389 
    8000   -15259.209   -15259.209   -15432.335   -15432.335    334.92455    334.92455    75236.117    75236.117    543.15121    543.15121 
Loop time of 27.3312 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.161 ns/day, 7.592 hours/ns, 36.588 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.969     | 26.969     | 26.969     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03907    | 0.03907    | 0.03907    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30368    | 0.30368    | 0.30368    |   0.0 |  1.11
Other   |            | 0.01961    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5887 ave 5887 max 5887 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265441 ave 265441 max 265441 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265441
Ave neighs/atom = 66.3602
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.238379318827, Press = -0.269536228997538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15259.209   -15259.209   -15432.335   -15432.335    334.92455    334.92455    75236.117    75236.117    543.15121    543.15121 
    9000   -15262.998   -15262.998   -15433.836   -15433.836    330.49641    330.49641    75247.626    75247.626    310.60347    310.60347 
Loop time of 27.1143 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.187 ns/day, 7.532 hours/ns, 36.881 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.731     | 26.731     | 26.731     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079486   | 0.079486   | 0.079486   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28346    | 0.28346    | 0.28346    |   0.0 |  1.05
Other   |            | 0.01988    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5898 ave 5898 max 5898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265171 ave 265171 max 265171 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265171
Ave neighs/atom = 66.2927
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.327830089786, Press = -1.21120033943205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15262.998   -15262.998   -15433.836   -15433.836    330.49641    330.49641    75247.626    75247.626    310.60347    310.60347 
   10000   -15267.513   -15267.513   -15436.508   -15436.508    326.93146    326.93146    75214.392    75214.392    406.48198    406.48198 
Loop time of 30.2651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.855 ns/day, 8.407 hours/ns, 33.041 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.914     | 29.914     | 29.914     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059289   | 0.059289   | 0.059289   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26189    | 0.26189    | 0.26189    |   0.0 |  0.87
Other   |            | 0.0297     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5895 ave 5895 max 5895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265204 ave 265204 max 265204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265204
Ave neighs/atom = 66.301
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.79415941124, Press = 6.38828342934563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15267.513   -15267.513   -15436.508   -15436.508    326.93146    326.93146    75214.392    75214.392    406.48198    406.48198 
   11000   -15266.948   -15266.948   -15438.097   -15438.097    331.09919    331.09919    75219.524    75219.524    326.40876    326.40876 
Loop time of 27.1949 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.177 ns/day, 7.554 hours/ns, 36.772 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.806     | 26.806     | 26.806     |   0.0 | 98.57
Neigh   | 0.007849   | 0.007849   | 0.007849   |   0.0 |  0.03
Comm    | 0.059403   | 0.059403   | 0.059403   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30183    | 0.30183    | 0.30183    |   0.0 |  1.11
Other   |            | 0.01973    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5882 ave 5882 max 5882 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265226 ave 265226 max 265226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265226
Ave neighs/atom = 66.3065
Neighbor list builds = 1
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 = 333.47069894358, Press = 4.41160238630802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15266.948   -15266.948   -15438.097   -15438.097    331.09919    331.09919    75219.524    75219.524    326.40876    326.40876 
   12000   -15262.556   -15262.556    -15433.45    -15433.45    330.60637    330.60637    75192.833    75192.833    980.95923    980.95923 
Loop time of 27.8256 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.105 ns/day, 7.729 hours/ns, 35.938 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.437     | 27.437     | 27.437     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039194   | 0.039194   | 0.039194   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32398    | 0.32398    | 0.32398    |   0.0 |  1.16
Other   |            | 0.02576    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5884 ave 5884 max 5884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265312 ave 265312 max 265312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265312
Ave neighs/atom = 66.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.314903413752, Press = -0.703530788402162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15262.556   -15262.556    -15433.45    -15433.45    330.60637    330.60637    75192.833    75192.833    980.95923    980.95923 
   13000   -15268.301   -15268.301   -15436.482   -15436.482    325.35766    325.35766    75250.676    75250.676    221.33537    221.33537 
Loop time of 28.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.062 ns/day, 7.838 hours/ns, 35.440 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.889     | 27.889     | 27.889     |   0.0 | 98.84
Neigh   | 0.02742    | 0.02742    | 0.02742    |   0.0 |  0.10
Comm    | 0.059133   | 0.059133   | 0.059133   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2223     | 0.2223     | 0.2223     |   0.0 |  0.79
Other   |            | 0.0193     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5876 ave 5876 max 5876 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265768 ave 265768 max 265768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265768
Ave neighs/atom = 66.442
Neighbor list builds = 1
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 = 333.264859325907, Press = -4.75915302376035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15268.301   -15268.301   -15436.482   -15436.482    325.35766    325.35766    75250.676    75250.676    221.33537    221.33537 
   14000   -15266.889   -15266.889   -15437.511   -15437.511    330.07955    330.07955    75290.572    75290.572   -507.41596   -507.41596 
Loop time of 26.7719 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.227 ns/day, 7.437 hours/ns, 37.353 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.398     | 26.398     | 26.398     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089137   | 0.089137   | 0.089137   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26524    | 0.26524    | 0.26524    |   0.0 |  0.99
Other   |            | 0.0195     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5877 ave 5877 max 5877 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265200 ave 265200 max 265200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265200
Ave neighs/atom = 66.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.333902615147, Press = -3.69490572537572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15266.889   -15266.889   -15437.511   -15437.511    330.07955    330.07955    75290.572    75290.572   -507.41596   -507.41596 
   15000   -15271.428   -15271.428   -15443.893   -15443.893     333.6468     333.6468    75252.599    75252.599   -652.98347   -652.98347 
Loop time of 23.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.668 ns/day, 6.544 hours/ns, 42.450 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.285     | 23.285     | 23.285     |   0.0 | 98.85
Neigh   | 0.0069759  | 0.0069759  | 0.0069759  |   0.0 |  0.03
Comm    | 0.059134   | 0.059134   | 0.059134   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18093    | 0.18093    | 0.18093    |   0.0 |  0.77
Other   |            | 0.02485    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5899 ave 5899 max 5899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265306 ave 265306 max 265306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265306
Ave neighs/atom = 66.3265
Neighbor list builds = 1
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 = 333.256622247162, Press = 3.16514649899745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15271.428   -15271.428   -15443.893   -15443.893     333.6468     333.6468    75252.599    75252.599   -652.98347   -652.98347 
   16000    -15267.37    -15267.37   -15440.865   -15440.865    335.63716    335.63716     75204.08     75204.08    270.63493    270.63493 
Loop time of 22.5783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.827 ns/day, 6.272 hours/ns, 44.290 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.279     | 22.279     | 22.279     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038895   | 0.038895   | 0.038895   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24111    | 0.24111    | 0.24111    |   0.0 |  1.07
Other   |            | 0.01961    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5878 ave 5878 max 5878 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265530 ave 265530 max 265530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265530
Ave neighs/atom = 66.3825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.079366815081, Press = 4.04515961059583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -15267.37    -15267.37   -15440.865   -15440.865    335.63716    335.63716     75204.08     75204.08    270.63493    270.63493 
   17000   -15267.912   -15267.912   -15437.731   -15437.731    328.52663    328.52663    75215.892    75215.892    216.34968    216.34968 
Loop time of 25.5199 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.386 ns/day, 7.089 hours/ns, 39.185 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.229     | 25.229     | 25.229     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089053   | 0.089053   | 0.089053   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18272    | 0.18272    | 0.18272    |   0.0 |  0.72
Other   |            | 0.01939    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265615 ave 265615 max 265615 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265615
Ave neighs/atom = 66.4038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.082586348751, Press = -0.279684123333685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15267.912   -15267.912   -15437.731   -15437.731    328.52663    328.52663    75215.892    75215.892    216.34968    216.34968 
   18000   -15268.136   -15268.136   -15439.729   -15439.729    331.95927    331.95927    75229.734    75229.734    32.021182    32.021182 
Loop time of 30.8166 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.560 hours/ns, 32.450 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.435     | 30.435     | 30.435     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079319   | 0.079319   | 0.079319   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28246    | 0.28246    | 0.28246    |   0.0 |  0.92
Other   |            | 0.01934    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5873 ave 5873 max 5873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265594 ave 265594 max 265594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265594
Ave neighs/atom = 66.3985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.050243774743, Press = -0.787932620265004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15268.136   -15268.136   -15439.729   -15439.729    331.95927    331.95927    75229.734    75229.734    32.021182    32.021182 
   19000   -15265.912   -15265.912   -15437.129   -15437.129    331.22949    331.22949    75261.244    75261.244    71.289614    71.289614 
Loop time of 29.4225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.937 ns/day, 8.173 hours/ns, 33.988 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.02      | 29.02      | 29.02      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079215   | 0.079215   | 0.079215   |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30312    | 0.30312    | 0.30312    |   0.0 |  1.03
Other   |            | 0.01964    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265491 ave 265491 max 265491 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265491
Ave neighs/atom = 66.3727
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.064998314364, Press = 1.63850219614717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15265.912   -15265.912   -15437.129   -15437.129    331.22949    331.22949    75261.244    75261.244    71.289614    71.289614 
   20000   -15263.172   -15263.172   -15438.866   -15438.866    339.89185    339.89185    75181.921    75181.921     668.8804     668.8804 
Loop time of 30.1672 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 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    | 29.786     | 29.786     | 29.786     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058836   | 0.058836   | 0.058836   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26227    | 0.26227    | 0.26227    |   0.0 |  0.87
Other   |            | 0.05967    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5891 ave 5891 max 5891 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265269 ave 265269 max 265269 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265269
Ave neighs/atom = 66.3173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.076706361675, Press = 0.92542810443813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15263.172   -15263.172   -15438.866   -15438.866    339.89185    339.89185    75181.921    75181.921     668.8804     668.8804 
   21000   -15266.146   -15266.146   -15437.534   -15437.534    331.56125    331.56125    75302.445    75302.445   -369.80538   -369.80538 
Loop time of 28.8891 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.991 ns/day, 8.025 hours/ns, 34.615 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.409     | 28.409     | 28.409     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099094   | 0.099094   | 0.099094   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34169    | 0.34169    | 0.34169    |   0.0 |  1.18
Other   |            | 0.03932    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5900 ave 5900 max 5900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265608 ave 265608 max 265608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265608
Ave neighs/atom = 66.402
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.146851760589, Press = -1.72941699582462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15266.146   -15266.146   -15437.534   -15437.534    331.56125    331.56125    75302.445    75302.445   -369.80538   -369.80538 
   22000   -15267.779   -15267.779   -15439.513   -15439.513    332.23197    332.23197    75270.774    75270.774   -249.77893   -249.77893 
Loop time of 31.1376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.775 ns/day, 8.649 hours/ns, 32.116 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.723     | 30.723     | 30.723     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079215   | 0.079215   | 0.079215   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31533    | 0.31533    | 0.31533    |   0.0 |  1.01
Other   |            | 0.01953    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5890 ave 5890 max 5890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265371 ave 265371 max 265371 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265371
Ave neighs/atom = 66.3427
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.094103441803, Press = 0.69840925613485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15267.779   -15267.779   -15439.513   -15439.513    332.23197    332.23197    75270.774    75270.774   -249.77893   -249.77893 
   23000   -15262.543   -15262.543   -15436.135   -15436.135    335.82452    335.82452    75239.928    75239.928    84.841516    84.841516 
Loop time of 28.6213 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.019 ns/day, 7.950 hours/ns, 34.939 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.199     | 28.199     | 28.199     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079807   | 0.079807   | 0.079807   |   0.0 |  0.28
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.3027     | 0.3027     | 0.3027     |   0.0 |  1.06
Other   |            | 0.03966    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5897 ave 5897 max 5897 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265344 ave 265344 max 265344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265344
Ave neighs/atom = 66.336
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.036892102411, Press = 0.479260237007779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15262.543   -15262.543   -15436.135   -15436.135    335.82452    335.82452    75239.928    75239.928    84.841516    84.841516 
   24000   -15270.685   -15270.685   -15440.251   -15440.251    328.03624    328.03624    75353.982    75353.982   -1424.4462   -1424.4462 
Loop time of 26.9955 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.499 hours/ns, 37.043 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.615     | 26.615     | 26.615     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038917   | 0.038917   | 0.038917   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28226    | 0.28226    | 0.28226    |   0.0 |  1.05
Other   |            | 0.0595     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5878 ave 5878 max 5878 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265290 ave 265290 max 265290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265290
Ave neighs/atom = 66.3225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
75256.1275440079

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0