# 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 4.031036108732224*${_u_distance}
variable latticeconst_converted equal 4.031036108732224*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03103610873222
Lattice spacing in x,y,z = 4.03104 4.03104 4.03104
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000457048 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65501.3219949122    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*${_u_distance})
variable      V0_metal equal 65501.3219949122/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65501.3219949122*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65501.3219949122 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 11 11 11
  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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13295.926   -13295.926    -13437.12    -13437.12       273.15       273.15    65501.322    65501.322    2302.4251    2302.4251 
    1000   -13154.007   -13154.007   -13303.676   -13303.676    289.54507    289.54507    66215.516    66215.516    1029.0062    1029.0062 
Loop time of 24.2023 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.570 ns/day, 6.723 hours/ns, 41.318 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.627     | 23.627     | 23.627     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14044    | 0.14044    | 0.14044    |   0.0 |  0.58
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.41514    | 0.41514    | 0.41514    |   0.0 |  1.72
Other   |            | 0.01968    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13154.007   -13154.007   -13303.676   -13303.676    289.54507    289.54507    66215.516    66215.516    1029.0062    1029.0062 
    2000    -13159.63    -13159.63   -13301.135   -13301.135    273.75047    273.75047    66254.269    66254.269    434.68301    434.68301 
Loop time of 25.5143 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.386 ns/day, 7.087 hours/ns, 39.194 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.955     | 24.955     | 24.955     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098681   | 0.098681   | 0.098681   |   0.0 |  0.39
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.42086    | 0.42086    | 0.42086    |   0.0 |  1.65
Other   |            | 0.03966    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  501260 ave 501260 max 501260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501260
Ave neighs/atom = 125.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13159.63    -13159.63   -13301.135   -13301.135    273.75047    273.75047    66254.269    66254.269    434.68301    434.68301 
    3000   -13161.059   -13161.059   -13304.204   -13304.204    276.92376    276.92376    66301.284    66301.284   -345.83359   -345.83359 
Loop time of 24.5808 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.515 ns/day, 6.828 hours/ns, 40.682 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.091     | 24.091     | 24.091     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078993   | 0.078993   | 0.078993   |   0.0 |  0.32
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.31072    | 0.31072    | 0.31072    |   0.0 |  1.26
Other   |            | 0.09981    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500220 ave 500220 max 500220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500220
Ave neighs/atom = 125.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13161.059   -13161.059   -13304.204   -13304.204    276.92376    276.92376    66301.284    66301.284   -345.83359   -345.83359 
    4000   -13155.999   -13155.999   -13299.584   -13299.584    277.77334    277.77334    66315.513    66315.513   -143.27954   -143.27954 
Loop time of 24.7373 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.493 ns/day, 6.871 hours/ns, 40.425 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.099     | 24.099     | 24.099     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098633   | 0.098633   | 0.098633   |   0.0 |  0.40
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.47009    | 0.47009    | 0.47009    |   0.0 |  1.90
Other   |            | 0.06959    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499562 ave 499562 max 499562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499562
Ave neighs/atom = 124.891
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13155.999   -13155.999   -13299.584   -13299.584    277.77334    277.77334    66315.513    66315.513   -143.27954   -143.27954 
    5000    -13162.07    -13162.07    -13303.13    -13303.13    272.89155    272.89155    66319.148    66319.148   -519.65015   -519.65015 
Loop time of 24.7681 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.488 ns/day, 6.880 hours/ns, 40.374 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.228     | 24.228     | 24.228     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099167   | 0.099167   | 0.099167   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39164    | 0.39164    | 0.39164    |   0.0 |  1.58
Other   |            | 0.0496     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  498066 ave 498066 max 498066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498066
Ave neighs/atom = 124.516
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 = 271.33332810959, Press = 151.129944261828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13162.07    -13162.07    -13303.13    -13303.13    272.89155    272.89155    66319.148    66319.148   -519.65015   -519.65015 
    6000   -13157.194   -13157.194   -13297.803   -13297.803    272.01759    272.01759    66376.463    66376.463   -954.30878   -954.30878 
Loop time of 23.1753 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.728 ns/day, 6.438 hours/ns, 43.149 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.561     | 22.561     | 22.561     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13553    | 0.13553    | 0.13553    |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41864    | 0.41864    | 0.41864    |   0.0 |  1.81
Other   |            | 0.05966    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499032 ave 499032 max 499032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499032
Ave neighs/atom = 124.758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.924630846996, Press = -13.1735624420768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13157.194   -13157.194   -13297.803   -13297.803    272.01759    272.01759    66376.463    66376.463   -954.30878   -954.30878 
    7000   -13162.057   -13162.057   -13301.784   -13301.784    270.31095    270.31095     66318.47     66318.47   -391.16973   -391.16973 
Loop time of 24.0903 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.587 ns/day, 6.692 hours/ns, 41.511 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.585     | 23.585     | 23.585     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058788   | 0.058788   | 0.058788   |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33622    | 0.33622    | 0.33622    |   0.0 |  1.40
Other   |            | 0.1097     |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  497006 ave 497006 max 497006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 497006
Ave neighs/atom = 124.251
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.932248072985, Press = -10.9380996322951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13162.057   -13162.057   -13301.784   -13301.784    270.31095    270.31095     66318.47     66318.47   -391.16973   -391.16973 
    8000   -13157.575   -13157.575   -13300.047   -13300.047    275.62226    275.62226    66264.868    66264.868    550.83179    550.83179 
Loop time of 24.3588 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.547 ns/day, 6.766 hours/ns, 41.053 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.806     | 23.806     | 23.806     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11841    | 0.11841    | 0.11841    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39456    | 0.39456    | 0.39456    |   0.0 |  1.62
Other   |            | 0.03965    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  498646 ave 498646 max 498646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498646
Ave neighs/atom = 124.662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.54386475515, Press = -5.5181455944251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13157.575   -13157.575   -13300.047   -13300.047    275.62226    275.62226    66264.868    66264.868    550.83179    550.83179 
    9000   -13156.668   -13156.668   -13297.718   -13297.718    272.87044    272.87044    66248.388    66248.388    767.80319    767.80319 
Loop time of 22.5526 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.831 ns/day, 6.265 hours/ns, 44.341 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.898     | 21.898     | 21.898     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51563    | 0.51563    | 0.51563    |   0.0 |  2.29
Other   |            | 0.01978    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499330 ave 499330 max 499330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499330
Ave neighs/atom = 124.832
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.524640956195, Press = 1.3837701384856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13156.668   -13156.668   -13297.718   -13297.718    272.87044    272.87044    66248.388    66248.388    767.80319    767.80319 
   10000   -13162.018   -13162.018   -13302.207   -13302.207    271.20642    271.20642    66242.614    66242.614    520.58687    520.58687 
Loop time of 22.1694 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.897 ns/day, 6.158 hours/ns, 45.107 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.676     | 21.676     | 21.676     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11877    | 0.11877    | 0.11877    |   0.0 |  0.54
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.33509    | 0.33509    | 0.33509    |   0.0 |  1.51
Other   |            | 0.0398     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499448 ave 499448 max 499448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499448
Ave neighs/atom = 124.862
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.637247001156, Press = 5.2587305305891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13162.018   -13162.018   -13302.207   -13302.207    271.20642    271.20642    66242.614    66242.614    520.58687    520.58687 
   11000   -13158.085   -13158.085   -13299.526   -13299.526     273.6289     273.6289    66311.071    66311.071   -84.477899   -84.477899 
Loop time of 22.2127 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.890 ns/day, 6.170 hours/ns, 45.019 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.7       | 21.7       | 21.7       |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1083     | 0.1083     | 0.1083     |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34482    | 0.34482    | 0.34482    |   0.0 |  1.55
Other   |            | 0.0596     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500354 ave 500354 max 500354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500354
Ave neighs/atom = 125.088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.577533040237, Press = 5.2795769265657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13158.085   -13158.085   -13299.526   -13299.526     273.6289     273.6289    66311.071    66311.071   -84.477899   -84.477899 
   12000   -13158.903   -13158.903   -13300.019   -13300.019    272.99794    272.99794    66301.922    66301.922   -36.110323   -36.110323 
Loop time of 21.0449 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.106 ns/day, 5.846 hours/ns, 47.518 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.423     | 20.423     | 20.423     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17905    | 0.17905    | 0.17905    |   0.0 |  0.85
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40324    | 0.40324    | 0.40324    |   0.0 |  1.92
Other   |            | 0.03966    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  498564 ave 498564 max 498564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498564
Ave neighs/atom = 124.641
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.607648134779, Press = 1.72583388173817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13158.903   -13158.903   -13300.019   -13300.019    272.99794    272.99794    66301.922    66301.922   -36.110323   -36.110323 
   13000   -13158.809   -13158.809   -13299.929   -13299.929    273.00577    273.00577    66313.286    66313.286   -160.20271   -160.20271 
Loop time of 21.9745 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.932 ns/day, 6.104 hours/ns, 45.507 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.356     | 21.356     | 21.356     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16011    | 0.16011    | 0.16011    |   0.0 |  0.73
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.39851    | 0.39851    | 0.39851    |   0.0 |  1.81
Other   |            | 0.05977    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499262 ave 499262 max 499262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499262
Ave neighs/atom = 124.816
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.452753607361, Press = 1.89406323862336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13158.809   -13158.809   -13299.929   -13299.929    273.00577    273.00577    66313.286    66313.286   -160.20271   -160.20271 
   14000   -13162.236   -13162.236   -13302.276   -13302.276    270.91698    270.91698    66347.125    66347.125   -751.19573   -751.19573 
Loop time of 21.6936 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.983 ns/day, 6.026 hours/ns, 46.097 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.238     | 21.238     | 21.238     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059213   | 0.059213   | 0.059213   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37734    | 0.37734    | 0.37734    |   0.0 |  1.74
Other   |            | 0.0195     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  498176 ave 498176 max 498176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498176
Ave neighs/atom = 124.544
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.384217283965, Press = -0.0433470771111241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13162.236   -13162.236   -13302.276   -13302.276    270.91698    270.91698    66347.125    66347.125   -751.19573   -751.19573 
   15000   -13157.475   -13157.475   -13298.267   -13298.267    272.37099    272.37099    66390.821    66390.821   -1077.4518   -1077.4518 
Loop time of 19.8795 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.346 ns/day, 5.522 hours/ns, 50.303 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.396     | 19.396     | 19.396     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098587   | 0.098587   | 0.098587   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34559    | 0.34559    | 0.34559    |   0.0 |  1.74
Other   |            | 0.03966    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  498616 ave 498616 max 498616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 498616
Ave neighs/atom = 124.654
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.205276451331, Press = -2.9044359579819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13157.475   -13157.475   -13298.267   -13298.267    272.37099    272.37099    66390.821    66390.821   -1077.4518   -1077.4518 
   16000   -13159.875   -13159.875   -13302.236   -13302.236    275.40542    275.40542    66292.286    66292.286   -75.653919   -75.653919 
Loop time of 19.7553 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.373 ns/day, 5.488 hours/ns, 50.619 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.224     | 19.224     | 19.224     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058522   | 0.058522   | 0.058522   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43831    | 0.43831    | 0.43831    |   0.0 |  2.22
Other   |            | 0.0341     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  496760 ave 496760 max 496760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496760
Ave neighs/atom = 124.19
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.142559838717, Press = -2.49561174244836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13159.875   -13159.875   -13302.236   -13302.236    275.40542    275.40542    66292.286    66292.286   -75.653919   -75.653919 
   17000    -13162.38    -13162.38   -13302.801   -13302.801     271.6537     271.6537    66228.256    66228.256    666.29327    666.29327 
Loop time of 19.1361 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.515 ns/day, 5.316 hours/ns, 52.257 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.524     | 18.524     | 18.524     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13786    | 0.13786    | 0.13786    |   0.0 |  0.72
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39434    | 0.39434    | 0.39434    |   0.0 |  2.06
Other   |            | 0.07941    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499612 ave 499612 max 499612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499612
Ave neighs/atom = 124.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.05880630963, Press = -1.96304891053961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13162.38    -13162.38   -13302.801   -13302.801     271.6537     271.6537    66228.256    66228.256    666.29327    666.29327 
   18000   -13155.866   -13155.866   -13297.716   -13297.716    274.41826    274.41826    66226.379    66226.379    869.44862    869.44862 
Loop time of 19.5825 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.412 ns/day, 5.440 hours/ns, 51.066 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.123     | 19.123     | 19.123     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088202   | 0.088202   | 0.088202   |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32437    | 0.32437    | 0.32437    |   0.0 |  1.66
Other   |            | 0.04711    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500248 ave 500248 max 500248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500248
Ave neighs/atom = 125.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.999468751873, Press = 0.345443126233164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13155.866   -13155.866   -13297.716   -13297.716    274.41826    274.41826    66226.379    66226.379    869.44862    869.44862 
   19000   -13161.484   -13161.484   -13300.194   -13300.194    268.34312    268.34312    66232.597    66232.597    770.24423    770.24423 
Loop time of 17.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.869 ns/day, 4.929 hours/ns, 56.351 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    | 17.304     | 17.304     | 17.304     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11793    | 0.11793    | 0.11793    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30454    | 0.30454    | 0.30454    |   0.0 |  1.72
Other   |            | 0.0195     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499264 ave 499264 max 499264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499264
Ave neighs/atom = 124.816
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.986242769571, Press = 1.11654270083211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13161.484   -13161.484   -13300.194   -13300.194    268.34312    268.34312    66232.597    66232.597    770.24423    770.24423 
   20000   -13159.472   -13159.472   -13300.859   -13300.859    273.52286    273.52286    66277.263    66277.263    203.64905    203.64905 
Loop time of 19.3443 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.982     | 18.982     | 18.982     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038851   | 0.038851   | 0.038851   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28364    | 0.28364    | 0.28364    |   0.0 |  1.47
Other   |            | 0.0395     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500006 ave 500006 max 500006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500006
Ave neighs/atom = 125.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.061887389051, Press = 1.17069719544349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13159.472   -13159.472   -13300.859   -13300.859    273.52286    273.52286    66277.263    66277.263    203.64905    203.64905 
   21000   -13157.075   -13157.075    -13298.74    -13298.74    274.06018    274.06018    66348.093    66348.093   -516.64569   -516.64569 
Loop time of 22.9397 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.766 ns/day, 6.372 hours/ns, 43.593 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.337     | 22.337     | 22.337     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078629   | 0.078629   | 0.078629   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48422    | 0.48422    | 0.48422    |   0.0 |  2.11
Other   |            | 0.03997    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499580 ave 499580 max 499580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499580
Ave neighs/atom = 124.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.997077264578, Press = 2.09922545527479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13157.075   -13157.075    -13298.74    -13298.74    274.06018    274.06018    66348.093    66348.093   -516.64569   -516.64569 
   22000   -13158.888   -13158.888   -13298.334   -13298.334    269.76859    269.76859    66452.259    66452.259   -1775.6749   -1775.6749 
Loop time of 21.8174 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.960 ns/day, 6.060 hours/ns, 45.835 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.202     | 21.202     | 21.202     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03879    | 0.03879    | 0.03879    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51637    | 0.51637    | 0.51637    |   0.0 |  2.37
Other   |            | 0.05988    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  497994 ave 497994 max 497994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 497994
Ave neighs/atom = 124.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.97119945849, Press = 1.44082576707368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13158.888   -13158.888   -13298.334   -13298.334    269.76859    269.76859    66452.259    66452.259   -1775.6749   -1775.6749 
   23000   -13160.684   -13160.684   -13300.057   -13300.057    269.62721    269.62721    66372.894    66372.894   -1003.3126   -1003.3126 
Loop time of 22.3442 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.867 ns/day, 6.207 hours/ns, 44.754 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.561     | 21.561     | 21.561     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13841    | 0.13841    | 0.13841    |   0.0 |  0.62
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.58544    | 0.58544    | 0.58544    |   0.0 |  2.62
Other   |            | 0.05954    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  496854 ave 496854 max 496854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496854
Ave neighs/atom = 124.213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
66295.4235905258

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0