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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.615000158548355*${_u_distance}
variable latticeconst_converted equal 3.615000158548355*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500015854836
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000475168 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6395908372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6395908372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6395908372 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15     47241.64     47241.64    3659.9006    3659.9006 
    1000   -13821.311   -13821.311   -13990.684   -13990.684    327.66306    327.66306    48014.956    48014.956   -748.51196   -748.51196 
Loop time of 21.2547 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.065 ns/day, 5.904 hours/ns, 47.048 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.877     | 20.877     | 20.877     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13209    | 0.13209    | 0.13209    |   0.0 |  0.62
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.22438    | 0.22438    | 0.22438    |   0.0 |  1.06
Other   |            | 0.02105    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13821.311   -13821.311   -13990.684   -13990.684    327.66306    327.66306    48014.956    48014.956   -748.51196   -748.51196 
    2000    -13836.78    -13836.78   -13996.932   -13996.932    309.82397    309.82397    47973.862    47973.862    -404.0305    -404.0305 
Loop time of 23.4188 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.505 hours/ns, 42.701 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.923     | 22.923     | 22.923     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092897   | 0.092897   | 0.092897   |   0.0 |  0.40
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30103    | 0.30103    | 0.30103    |   0.0 |  1.29
Other   |            | 0.1013     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620232 ave 620232 max 620232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620232
Ave neighs/atom = 155.058
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13836.78    -13836.78   -13996.932   -13996.932    309.82397    309.82397    47973.862    47973.862    -404.0305    -404.0305 
    3000   -13826.595   -13826.595   -13988.968   -13988.968    314.12146    314.12146    47943.716    47943.716    1269.2035    1269.2035 
Loop time of 21.0608 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.102 ns/day, 5.850 hours/ns, 47.482 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.647     | 20.647     | 20.647     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07227    | 0.07227    | 0.07227    |   0.0 |  0.34
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32039    | 0.32039    | 0.32039    |   0.0 |  1.52
Other   |            | 0.021      |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621156 ave 621156 max 621156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621156
Ave neighs/atom = 155.289
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13826.595   -13826.595   -13988.968   -13988.968    314.12146    314.12146    47943.716    47943.716    1269.2035    1269.2035 
    4000   -13836.988   -13836.988   -13994.929   -13994.929     305.5462     305.5462    47961.295    47961.295    83.743479    83.743479 
Loop time of 21.2713 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.062 ns/day, 5.909 hours/ns, 47.012 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.837     | 20.837     | 20.837     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072373   | 0.072373   | 0.072373   |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32097    | 0.32097    | 0.32097    |   0.0 |  1.51
Other   |            | 0.04138    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621898 ave 621898 max 621898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621898
Ave neighs/atom = 155.475
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13836.988   -13836.988   -13994.929   -13994.929     305.5462     305.5462    47961.295    47961.295    83.743479    83.743479 
    5000   -13826.495   -13826.495   -13992.087   -13992.087    320.34973    320.34973     48031.98     48031.98   -1452.6874   -1452.6874 
Loop time of 22.3469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.866 ns/day, 6.207 hours/ns, 44.749 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.893     | 21.893     | 21.893     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1123     | 0.1123     | 0.1123     |   0.0 |  0.50
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2803     | 0.2803     | 0.2803     |   0.0 |  1.25
Other   |            | 0.06124    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621350 ave 621350 max 621350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621350
Ave neighs/atom = 155.338
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 = 315.724262137941, Press = -360.935196701282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13826.495   -13826.495   -13992.087   -13992.087    320.34973    320.34973     48031.98     48031.98   -1452.6874   -1452.6874 
    6000   -13834.942   -13834.942   -13997.232   -13997.232    313.96164    313.96164    47936.631    47936.631    633.53088    633.53088 
Loop time of 17.8883 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.830 ns/day, 4.969 hours/ns, 55.903 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.528     | 17.528     | 17.528     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072302   | 0.072302   | 0.072302   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24641    | 0.24641    | 0.24641    |   0.0 |  1.38
Other   |            | 0.04115    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620172 ave 620172 max 620172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620172
Ave neighs/atom = 155.043
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 = 313.32788494964, Press = -59.364710763288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13834.942   -13834.942   -13997.232   -13997.232    313.96164    313.96164    47936.631    47936.631    633.53088    633.53088 
    7000   -13828.107   -13828.107   -13989.971   -13989.971    313.13667    313.13667    47921.743    47921.743    1731.7574    1731.7574 
Loop time of 21.0115 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.112 ns/day, 5.837 hours/ns, 47.593 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.571     | 20.571     | 20.571     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052833   | 0.052833   | 0.052833   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34617    | 0.34617    | 0.34617    |   0.0 |  1.65
Other   |            | 0.04121    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622184 ave 622184 max 622184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622184
Ave neighs/atom = 155.546
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 = 313.36587165256, Press = 7.81626872112433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13828.107   -13828.107   -13989.971   -13989.971    313.13667    313.13667    47921.743    47921.743    1731.7574    1731.7574 
    8000   -13833.445   -13833.445   -13994.812   -13994.812     312.1754     312.1754    48001.254    48001.254   -1042.5078   -1042.5078 
Loop time of 19.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.402 ns/day, 5.452 hours/ns, 50.953 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.324     | 19.324     | 19.324     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074837   | 0.074837   | 0.074837   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20631    | 0.20631    | 0.20631    |   0.0 |  1.05
Other   |            | 0.02118    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622838 ave 622838 max 622838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622838
Ave neighs/atom = 155.709
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 = 313.02471698595, Press = 2.84842275695159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13833.445   -13833.445   -13994.812   -13994.812     312.1754     312.1754    48001.254    48001.254   -1042.5078   -1042.5078 
    9000   -13833.435   -13833.435   -13992.621   -13992.621    307.95749    307.95749    47983.353    47983.353   -335.69366   -335.69366 
Loop time of 20.4666 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.222 ns/day, 5.685 hours/ns, 48.860 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.069     | 20.069     | 20.069     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052456   | 0.052456   | 0.052456   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.30432    | 0.30432    | 0.30432    |   0.0 |  1.49
Other   |            | 0.04124    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620400 ave 620400 max 620400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620400
Ave neighs/atom = 155.1
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 = 313.188500139283, Press = -13.9890347241196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13833.435   -13833.435   -13992.621   -13992.621    307.95749    307.95749    47983.353    47983.353   -335.69366   -335.69366 
   10000   -13829.285   -13829.285   -13992.013   -13992.013    314.80697    314.80697    47944.908    47944.908    864.17485    864.17485 
Loop time of 20.1377 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.290 ns/day, 5.594 hours/ns, 49.658 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.757     | 19.757     | 19.757     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072545   | 0.072545   | 0.072545   |   0.0 |  0.36
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28643    | 0.28643    | 0.28643    |   0.0 |  1.42
Other   |            | 0.02165    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621208 ave 621208 max 621208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621208
Ave neighs/atom = 155.302
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 = 313.049440107066, Press = -5.56963647463016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13829.285   -13829.285   -13992.013   -13992.013    314.80697    314.80697    47944.908    47944.908    864.17485    864.17485 
   11000   -13826.728   -13826.728    -13991.32    -13991.32    318.41497    318.41497    47964.225    47964.225    472.47589    472.47589 
Loop time of 18.5623 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.655 ns/day, 5.156 hours/ns, 53.873 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    | 18.124     | 18.124     | 18.124     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13202    | 0.13202    | 0.13202    |   0.0 |  0.71
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26511    | 0.26511    | 0.26511    |   0.0 |  1.43
Other   |            | 0.04099    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622188 ave 622188 max 622188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622188
Ave neighs/atom = 155.547
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 = 312.943227926466, Press = 2.73182038826206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13826.728   -13826.728    -13991.32    -13991.32    318.41497    318.41497    47964.225    47964.225    472.47589    472.47589 
   12000   -13830.654   -13830.654   -13996.748   -13996.748    321.32004    321.32004    48021.376    48021.376   -1660.2931   -1660.2931 
Loop time of 21.6547 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.990 ns/day, 6.015 hours/ns, 46.179 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.201     | 21.201     | 21.201     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085679   | 0.085679   | 0.085679   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32711    | 0.32711    | 0.32711    |   0.0 |  1.51
Other   |            | 0.0411     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621528 ave 621528 max 621528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621528
Ave neighs/atom = 155.382
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 = 313.0191829522, Press = 1.86057657351804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13830.654   -13830.654   -13996.748   -13996.748    321.32004    321.32004    48021.376    48021.376   -1660.2931   -1660.2931 
   13000   -13839.179   -13839.179   -13997.702   -13997.702    306.67467    306.67467    47975.242    47975.242   -639.89691   -639.89691 
Loop time of 18.2183 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.742 ns/day, 5.061 hours/ns, 54.890 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.838     | 17.838     | 17.838     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072468   | 0.072468   | 0.072468   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28643    | 0.28643    | 0.28643    |   0.0 |  1.57
Other   |            | 0.0211     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620010 ave 620010 max 620010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620010
Ave neighs/atom = 155.002
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 = 312.96336198926, Press = -7.4718410977354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13839.179   -13839.179   -13997.702   -13997.702    306.67467    306.67467    47975.242    47975.242   -639.89691   -639.89691 
   14000   -13831.165   -13831.165   -13990.082   -13990.082    307.43514    307.43514    47905.593    47905.593    2116.2777    2116.2777 
Loop time of 20.1395 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.290 ns/day, 5.594 hours/ns, 49.654 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.741     | 19.741     | 19.741     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072755   | 0.072755   | 0.072755   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28499    | 0.28499    | 0.28499    |   0.0 |  1.42
Other   |            | 0.04116    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621358 ave 621358 max 621358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621358
Ave neighs/atom = 155.339
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 = 312.792580383053, Press = -1.78336047316444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13831.165   -13831.165   -13990.082   -13990.082    307.43514    307.43514    47905.593    47905.593    2116.2777    2116.2777 
   15000   -13835.454   -13835.454   -13996.144   -13996.144    310.86666    310.86666    47980.455    47980.455   -616.93688   -616.93688 
Loop time of 18.9078 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.570 ns/day, 5.252 hours/ns, 52.888 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.532     | 18.532     | 18.532     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072158   | 0.072158   | 0.072158   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28275    | 0.28275    | 0.28275    |   0.0 |  1.50
Other   |            | 0.0211     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623024 ave 623024 max 623024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623024
Ave neighs/atom = 155.756
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.695626601082, Press = 3.44573031286965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13835.454   -13835.454   -13996.144   -13996.144    310.86666    310.86666    47980.455    47980.455   -616.93688   -616.93688 
   16000   -13828.791   -13828.791   -13992.232   -13992.232    316.18758    316.18758    48047.806    48047.806   -1944.9305   -1944.9305 
Loop time of 17.0933 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.055 ns/day, 4.748 hours/ns, 58.502 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.677     | 16.677     | 16.677     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087703   | 0.087703   | 0.087703   |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30751    | 0.30751    | 0.30751    |   0.0 |  1.80
Other   |            | 0.02098    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621308 ave 621308 max 621308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621308
Ave neighs/atom = 155.327
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 = 312.568251365314, Press = -3.14203770431709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13828.791   -13828.791   -13992.232   -13992.232    316.18758    316.18758    48047.806    48047.806   -1944.9305   -1944.9305 
   17000   -13827.265   -13827.265   -13992.061   -13992.061     318.8096     318.8096    47955.974    47955.974    677.81032    677.81032 
Loop time of 16.5552 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.219 ns/day, 4.599 hours/ns, 60.404 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.26      | 16.26      | 16.26      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053898   | 0.053898   | 0.053898   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22042    | 0.22042    | 0.22042    |   0.0 |  1.33
Other   |            | 0.02114    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619228 ave 619228 max 619228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619228
Ave neighs/atom = 154.807
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 = 312.763193557798, Press = -4.26652509265157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13827.265   -13827.265   -13992.061   -13992.061     318.8096     318.8096    47955.974    47955.974    677.81032    677.81032 
   18000   -13831.284   -13831.284   -13994.749   -13994.749    316.23553    316.23553    47936.643    47936.643    871.54452    871.54452 
Loop time of 17.3689 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.974 ns/day, 4.825 hours/ns, 57.574 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.118     | 17.118     | 17.118     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052155   | 0.052155   | 0.052155   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17748    | 0.17748    | 0.17748    |   0.0 |  1.02
Other   |            | 0.02114    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621870 ave 621870 max 621870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621870
Ave neighs/atom = 155.468
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 = 312.83149384979, Press = 1.01300249798078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13831.284   -13831.284   -13994.749   -13994.749    316.23553    316.23553    47936.643    47936.643    871.54452    871.54452 
   19000   -13832.578   -13832.578   -13994.182   -13994.182    312.63365    312.63365     48001.54     48001.54   -903.73767   -903.73767 
Loop time of 18.6098 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.643 ns/day, 5.169 hours/ns, 53.735 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.28      | 18.28      | 18.28      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082844   | 0.082844   | 0.082844   |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20555    | 0.20555    | 0.20555    |   0.0 |  1.10
Other   |            | 0.04114    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622200 ave 622200 max 622200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622200
Ave neighs/atom = 155.55
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 = 312.879840596144, Press = 0.323583223730319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13832.578   -13832.578   -13994.182   -13994.182    312.63365    312.63365     48001.54     48001.54   -903.73767   -903.73767 
   20000   -13829.402   -13829.402   -13990.896   -13990.896    312.42127    312.42127    48009.707    48009.707   -843.57315   -843.57315 
Loop time of 17.2643 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.005 ns/day, 4.796 hours/ns, 57.923 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.986     | 16.986     | 16.986     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052445   | 0.052445   | 0.052445   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20485    | 0.20485    | 0.20485    |   0.0 |  1.19
Other   |            | 0.0211     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620576 ave 620576 max 620576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620576
Ave neighs/atom = 155.144
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 = 312.78264099188, Press = -5.08936928182707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13829.402   -13829.402   -13990.896   -13990.896    312.42127    312.42127    48009.707    48009.707   -843.57315   -843.57315 
   21000   -13833.078   -13833.078   -13992.048   -13992.048    307.53692    307.53692     47865.51     47865.51    3001.9717    3001.9717 
Loop time of 18.8824 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.576 ns/day, 5.245 hours/ns, 52.959 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.544     | 18.544     | 18.544     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11241    | 0.11241    | 0.11241    |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20482    | 0.20482    | 0.20482    |   0.0 |  1.08
Other   |            | 0.0211     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620430 ave 620430 max 620430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620430
Ave neighs/atom = 155.107
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 = 312.808211230665, Press = -1.75234975737517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13833.078   -13833.078   -13992.048   -13992.048    307.53692    307.53692     47865.51     47865.51    3001.9717    3001.9717 
   22000    -13831.48    -13831.48   -13994.884   -13994.884    316.11636    316.11636    47972.705    47972.705   -140.66538   -140.66538 
Loop time of 17.7975 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.855 ns/day, 4.944 hours/ns, 56.188 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.459     | 17.459     | 17.459     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072304   | 0.072304   | 0.072304   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24523    | 0.24523    | 0.24523    |   0.0 |  1.38
Other   |            | 0.02124    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623994 ave 623994 max 623994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623994
Ave neighs/atom = 155.999
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 = 312.806914923105, Press = 1.50848246631061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13831.48    -13831.48   -13994.884   -13994.884    316.11636    316.11636    47972.705    47972.705   -140.66538   -140.66538 
   23000   -13834.005   -13834.005   -13993.351   -13993.351    308.26467    308.26467    47997.566    47997.566   -776.22099   -776.22099 
Loop time of 17.3099 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.991 ns/day, 4.808 hours/ns, 57.770 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.97      | 16.97      | 16.97      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11308    | 0.11308    | 0.11308    |   0.0 |  0.65
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.20554    | 0.20554    | 0.20554    |   0.0 |  1.19
Other   |            | 0.02111    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621294 ave 621294 max 621294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621294
Ave neighs/atom = 155.323
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 = 312.838538348315, Press = -1.65418223877001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13834.005   -13834.005   -13993.351   -13993.351    308.26467    308.26467    47997.566    47997.566   -776.22099   -776.22099 
   24000   -13826.774   -13826.774   -13988.025   -13988.025    311.95181    311.95181    47945.062    47945.062    1241.6365    1241.6365 
Loop time of 18.6399 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.635 ns/day, 5.178 hours/ns, 53.648 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.242     | 18.242     | 18.242     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072935   | 0.072935   | 0.072935   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30419    | 0.30419    | 0.30419    |   0.0 |  1.63
Other   |            | 0.02102    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620978 ave 620978 max 620978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620978
Ave neighs/atom = 155.244
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 = 312.963287296487, Press = -1.5387420496081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13826.774   -13826.774   -13988.025   -13988.025    311.95181    311.95181    47945.062    47945.062    1241.6365    1241.6365 
   25000   -13833.974   -13833.974    -13994.19    -13994.19    309.94851    309.94851    47944.167    47944.167     650.1625     650.1625 
Loop time of 15.6609 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.517 ns/day, 4.350 hours/ns, 63.853 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.311     | 15.311     | 15.311     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10338    | 0.10338    | 0.10338    |   0.0 |  0.66
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20558    | 0.20558    | 0.20558    |   0.0 |  1.31
Other   |            | 0.04119    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621972 ave 621972 max 621972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621972
Ave neighs/atom = 155.493
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 = 313.050133151217, Press = 1.17349598122311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13833.974   -13833.974    -13994.19    -13994.19    309.94851    309.94851    47944.167    47944.167     650.1625     650.1625 
   26000   -13833.244   -13833.244   -13992.563   -13992.563    308.21438    308.21438    48015.838    48015.838    -1266.612    -1266.612 
Loop time of 19.2294 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.493 ns/day, 5.342 hours/ns, 52.004 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.891     | 18.891     | 18.891     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052657   | 0.052657   | 0.052657   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24496    | 0.24496    | 0.24496    |   0.0 |  1.27
Other   |            | 0.04116    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622042 ave 622042 max 622042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622042
Ave neighs/atom = 155.511
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47972.2330257072

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0