# 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 4.1529443442821545*${_u_distance}
variable latticeconst_converted equal 4.1529443442821545*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.15294434428215
Lattice spacing in x,y,z = 4.15294 4.15294 4.15294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.5294 41.5294 41.5294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000340939 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71625.6098648055    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*1*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71625.6098648055*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71625.6098648055 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12001.963   -12001.963    -12132.82    -12132.82       253.15       253.15     71625.61     71625.61     1951.364     1951.364 
    1000   -11853.558   -11853.558   -11990.547   -11990.547    265.01515    265.01515    72728.013    72728.013    590.03572    590.03572 
Loop time of 17.7242 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.875 ns/day, 4.923 hours/ns, 56.420 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.086     | 17.086     | 17.086     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1799     | 0.1799     | 0.1799     |   0.0 |  1.02
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41843    | 0.41843    | 0.41843    |   0.0 |  2.36
Other   |            | 0.03972    |            |       |  0.22

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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11853.558   -11853.558   -11990.547   -11990.547    265.01515    265.01515    72728.013    72728.013    590.03572    590.03572 
    2000    -11868.49    -11868.49   -11997.325   -11997.325    249.24074    249.24074    72680.159    72680.159    608.72785    608.72785 
Loop time of 21.2366 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.068 ns/day, 5.899 hours/ns, 47.089 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.69      | 20.69      | 20.69      |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086224   | 0.086224   | 0.086224   |   0.0 |  0.41
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.40038    | 0.40038    | 0.40038    |   0.0 |  1.89
Other   |            | 0.05997    |            |       |  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:  405660 ave 405660 max 405660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405660
Ave neighs/atom = 101.415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11868.49    -11868.49   -11997.325   -11997.325    249.24074    249.24074    72680.159    72680.159    608.72785    608.72785 
    3000   -11869.615   -11869.615   -11997.228   -11997.228    246.87562    246.87562    72735.762    72735.762    -617.8053    -617.8053 
Loop time of 20.6131 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.192 ns/day, 5.726 hours/ns, 48.513 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.107     | 20.107     | 20.107     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090046   | 0.090046   | 0.090046   |   0.0 |  0.44
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35617    | 0.35617    | 0.35617    |   0.0 |  1.73
Other   |            | 0.05983    |            |       |  0.29

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:  404790 ave 404790 max 404790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404790
Ave neighs/atom = 101.198
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11869.615   -11869.615   -11997.228   -11997.228    246.87562    246.87562    72735.762    72735.762    -617.8053    -617.8053 
    4000   -11867.128   -11867.128   -11996.485   -11996.485    250.25075    250.25075    72700.839    72700.839    267.26058    267.26058 
Loop time of 20.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.206 ns/day, 5.706 hours/ns, 48.686 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.021     | 20.021     | 20.021     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10065    | 0.10065    | 0.10065    |   0.0 |  0.49
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37869    | 0.37869    | 0.37869    |   0.0 |  1.84
Other   |            | 0.03982    |            |       |  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:  404158 ave 404158 max 404158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404158
Ave neighs/atom = 101.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11867.128   -11867.128   -11996.485   -11996.485    250.25075    250.25075    72700.839    72700.839    267.26058    267.26058 
    5000   -11865.629   -11865.629   -11997.488   -11997.488    255.09058    255.09058    72711.016    72711.016   -73.095297   -73.095297 
Loop time of 20.8922 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.136 ns/day, 5.803 hours/ns, 47.865 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.432     | 20.432     | 20.432     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080278   | 0.080278   | 0.080278   |   0.0 |  0.38
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.34031    | 0.34031    | 0.34031    |   0.0 |  1.63
Other   |            | 0.03994    |            |       |  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:  404654 ave 404654 max 404654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404654
Ave neighs/atom = 101.163
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.428174426617, Press = -134.730288654899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11865.629   -11865.629   -11997.488   -11997.488    255.09058    255.09058    72711.016    72711.016   -73.095297   -73.095297 
    6000   -11870.688   -11870.688   -11998.634   -11998.634    247.52116    247.52116     72711.38     72711.38   -232.43507   -232.43507 
Loop time of 20.5825 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.198 ns/day, 5.717 hours/ns, 48.585 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.058     | 20.058     | 20.058     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13392    | 0.13392    | 0.13392    |   0.0 |  0.65
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35074    | 0.35074    | 0.35074    |   0.0 |  1.70
Other   |            | 0.03982    |            |       |  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:  403982 ave 403982 max 403982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403982
Ave neighs/atom = 100.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.25858579811, Press = -20.4452340347041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11870.688   -11870.688   -11998.634   -11998.634    247.52116    247.52116     72711.38     72711.38   -232.43507   -232.43507 
    7000    -11864.31    -11864.31   -11997.238   -11997.238    257.15753    257.15753    72741.647    72741.647   -537.81369   -537.81369 
Loop time of 21.0239 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.110 ns/day, 5.840 hours/ns, 47.565 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    | 20.505     | 20.505     | 20.505     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12021    | 0.12021    | 0.12021    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35633    | 0.35633    | 0.35633    |   0.0 |  1.69
Other   |            | 0.04212    |            |       |  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:  403718 ave 403718 max 403718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403718
Ave neighs/atom = 100.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.951523813495, Press = -5.16329950553301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -11864.31    -11864.31   -11997.238   -11997.238    257.15753    257.15753    72741.647    72741.647   -537.81369   -537.81369 
    8000   -11867.491   -11867.491   -11999.303   -11999.303    254.99792    254.99792    72624.538    72624.538    1393.0818    1393.0818 
Loop time of 19.6542 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.396 ns/day, 5.459 hours/ns, 50.880 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.11      | 19.11      | 19.11      |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16014    | 0.16014    | 0.16014    |   0.0 |  0.81
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34416    | 0.34416    | 0.34416    |   0.0 |  1.75
Other   |            | 0.03976    |            |       |  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:  403344 ave 403344 max 403344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403344
Ave neighs/atom = 100.836
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.154022606876, Press = 4.85750872874608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11867.491   -11867.491   -11999.303   -11999.303    254.99792    254.99792    72624.538    72624.538    1393.0818    1393.0818 
    9000   -11866.041   -11866.041    -11996.93    -11996.93    253.21394    253.21394    72738.804    72738.804   -563.21187   -563.21187 
Loop time of 19.6072 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.407 ns/day, 5.446 hours/ns, 51.002 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.982     | 18.982     | 18.982     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090276   | 0.090276   | 0.090276   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45465    | 0.45465    | 0.45465    |   0.0 |  2.32
Other   |            | 0.07981    |            |       |  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:  405974 ave 405974 max 405974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405974
Ave neighs/atom = 101.493
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 = 253.24409133627, Press = -4.88483037262646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11866.041   -11866.041    -11996.93    -11996.93    253.21394    253.21394    72738.804    72738.804   -563.21187   -563.21187 
   10000   -11866.371   -11866.371   -11997.773   -11997.773    254.20519    254.20519    72705.876    72705.876    -28.25618    -28.25618 
Loop time of 19.0468 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.536 ns/day, 5.291 hours/ns, 52.502 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    | 18.57      | 18.57      | 18.57      |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061964   | 0.061964   | 0.061964   |   0.0 |  0.33
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.37501    | 0.37501    | 0.37501    |   0.0 |  1.97
Other   |            | 0.03976    |            |       |  0.21

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:  403728 ave 403728 max 403728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403728
Ave neighs/atom = 100.932
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.56479996335, Press = -0.431024937981364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11866.371   -11866.371   -11997.773   -11997.773    254.20519    254.20519    72705.876    72705.876    -28.25618    -28.25618 
   11000    -11870.53    -11870.53   -11998.396   -11998.396    247.36418    247.36418    72698.856    72698.856    11.766629    11.766629 
Loop time of 18.8953 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.573 ns/day, 5.249 hours/ns, 52.923 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.56      | 18.56      | 18.56      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11036    | 0.11036    | 0.11036    |   0.0 |  0.58
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20505    | 0.20505    | 0.20505    |   0.0 |  1.09
Other   |            | 0.01992    |            |       |  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:  404404 ave 404404 max 404404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404404
Ave neighs/atom = 101.101
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.406242303601, Press = -1.77013839016504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -11870.53    -11870.53   -11998.396   -11998.396    247.36418    247.36418    72698.856    72698.856    11.766629    11.766629 
   12000   -11866.702   -11866.702    -11996.52    -11996.52    251.14115    251.14115    72728.326    72728.326   -286.39358   -286.39358 
Loop time of 20.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.276 ns/day, 5.613 hours/ns, 49.488 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.58      | 19.58      | 19.58      |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1615     | 0.1615     | 0.1615     |   0.0 |  0.80
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3852     | 0.3852     | 0.3852     |   0.0 |  1.91
Other   |            | 0.07991    |            |       |  0.40

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:  404304 ave 404304 max 404304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404304
Ave neighs/atom = 101.076
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.277866416618, Press = -1.22527194316586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11866.702   -11866.702    -11996.52    -11996.52    251.14115    251.14115    72728.326    72728.326   -286.39358   -286.39358 
   13000   -11868.637   -11868.637   -11999.075   -11999.075    252.34138    252.34138    72701.304    72701.304    -135.8412    -135.8412 
Loop time of 17.8632 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.837 ns/day, 4.962 hours/ns, 55.981 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    | 17.439     | 17.439     | 17.439     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  0.56
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28416    | 0.28416    | 0.28416    |   0.0 |  1.59
Other   |            | 0.03987    |            |       |  0.22

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:  403954 ave 403954 max 403954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403954
Ave neighs/atom = 100.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.267991801021, Press = -0.74741360001341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11868.637   -11868.637   -11999.075   -11999.075    252.34138    252.34138    72701.304    72701.304    -135.8412    -135.8412 
   14000    -11868.74    -11868.74   -11999.041   -11999.041    252.07696    252.07696    72628.523    72628.523    1312.0854    1312.0854 
Loop time of 17.5854 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.913 ns/day, 4.885 hours/ns, 56.865 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17         | 17         | 17         |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060913   | 0.060913   | 0.060913   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44442    | 0.44442    | 0.44442    |   0.0 |  2.53
Other   |            | 0.08009    |            |       |  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:  404078 ave 404078 max 404078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404078
Ave neighs/atom = 101.019
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.208597268894, Press = -1.18991527187664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -11868.74    -11868.74   -11999.041   -11999.041    252.07696    252.07696    72628.523    72628.523    1312.0854    1312.0854 
   15000   -11863.525   -11863.525   -11996.081   -11996.081    256.43783    256.43783    72779.547    72779.547   -1190.0828   -1190.0828 
Loop time of 16.0814 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.373 ns/day, 4.467 hours/ns, 62.184 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.733     | 15.733     | 15.733     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065095   | 0.065095   | 0.065095   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26378    | 0.26378    | 0.26378    |   0.0 |  1.64
Other   |            | 0.01998    |            |       |  0.12

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:  406214 ave 406214 max 406214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406214
Ave neighs/atom = 101.553
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.214557338173, Press = 0.758164306810315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11863.525   -11863.525   -11996.081   -11996.081    256.43783    256.43783    72779.547    72779.547   -1190.0828   -1190.0828 
   16000   -11868.549   -11868.549   -11996.651   -11996.651    247.82226    247.82226     72701.82     72701.82    125.24071    125.24071 
Loop time of 14.4641 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.973 ns/day, 4.018 hours/ns, 69.137 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.14      | 14.14      | 14.14      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039689   | 0.039689   | 0.039689   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2441     | 0.2441     | 0.2441     |   0.0 |  1.69
Other   |            | 0.0401     |            |       |  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:  403118 ave 403118 max 403118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403118
Ave neighs/atom = 100.779
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.187398793827, Press = -2.43443919270244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11868.549   -11868.549   -11996.651   -11996.651    247.82226    247.82226     72701.82     72701.82    125.24071    125.24071 
   17000    -11869.28    -11869.28     -11997.5     -11997.5    248.04889    248.04889    72739.406    72739.406   -574.50975   -574.50975 
Loop time of 14.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.783 ns/day, 4.150 hours/ns, 66.930 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.555     | 14.555     | 14.555     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079935   | 0.079935   | 0.079935   |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28641    | 0.28641    | 0.28641    |   0.0 |  1.92
Other   |            | 0.01977    |            |       |  0.13

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:  404544 ave 404544 max 404544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404544
Ave neighs/atom = 101.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.123654383197, Press = 1.52724668793295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11869.28    -11869.28     -11997.5     -11997.5    248.04889    248.04889    72739.406    72739.406   -574.50975   -574.50975 
   18000   -11862.209   -11862.209   -11996.308   -11996.308    259.42352    259.42352    72690.203    72690.203    540.66042    540.66042 
Loop time of 15.6603 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.517 ns/day, 4.350 hours/ns, 63.856 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.278     | 15.278     | 15.278     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06008    | 0.06008    | 0.06008    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24287    | 0.24287    | 0.24287    |   0.0 |  1.55
Other   |            | 0.07961    |            |       |  0.51

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:  403898 ave 403898 max 403898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403898
Ave neighs/atom = 100.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
72704.1078499154

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0