# 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 4.210700303316116*${_u_distance}
variable latticeconst_converted equal 4.210700303316116*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21070030331612
Lattice spacing in x,y,z = 4.2107 4.2107 4.2107
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.107 42.107 42.107)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458956 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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 74655.7039324236    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*1*${_u_distance})
variable      V0_metal equal 74655.7039324236/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74655.7039324236*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74655.7039324236 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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   -14763.929   -14763.929   -14905.123   -14905.123       273.15       273.15    74655.704    74655.704     2020.094     2020.094 
    1000   -14594.304   -14594.304   -14743.549   -14743.549    288.72339    288.72339    78291.813    78291.813   -502.38483   -502.38483 
Loop time of 61.4055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.407 ns/day, 17.057 hours/ns, 16.285 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.365     | 60.365     | 60.365     |   0.0 | 98.31
Neigh   | 0.45355    | 0.45355    | 0.45355    |   0.0 |  0.74
Comm    | 0.13778    | 0.13778    | 0.13778    |   0.0 |  0.22
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.42741    | 0.42741    | 0.42741    |   0.0 |  0.70
Other   |            | 0.02148    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  612526 ave 612526 max 612526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612526
Ave neighs/atom = 153.131
Neighbor list builds = 9
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   -14594.304   -14594.304   -14743.549   -14743.549    288.72339    288.72339    78291.813    78291.813   -502.38483   -502.38483 
    2000   -14611.014   -14611.014   -14750.658   -14750.658      270.151      270.151    78109.067    78109.067   -580.16572   -580.16572 
Loop time of 63.0773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.521 hours/ns, 15.854 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.015     | 62.015     | 62.015     |   0.0 | 98.32
Neigh   | 0.47575    | 0.47575    | 0.47575    |   0.0 |  0.75
Comm    | 0.12759    | 0.12759    | 0.12759    |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.42755    | 0.42755    | 0.42755    |   0.0 |  0.68
Other   |            | 0.03138    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  614438 ave 614438 max 614438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614438
Ave neighs/atom = 153.609
Neighbor list builds = 10
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   -14611.014   -14611.014   -14750.658   -14750.658      270.151      270.151    78109.067    78109.067   -580.16572   -580.16572 
    3000   -14607.311   -14607.311   -14749.626   -14749.626    275.31807    275.31807    78058.696    78058.696   -109.30418   -109.30418 
Loop time of 61.5166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.404 ns/day, 17.088 hours/ns, 16.256 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.393     | 60.393     | 60.393     |   0.0 | 98.17
Neigh   | 0.47444    | 0.47444    | 0.47444    |   0.0 |  0.77
Comm    | 0.17852    | 0.17852    | 0.17852    |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37921    | 0.37921    | 0.37921    |   0.0 |  0.62
Other   |            | 0.09184    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  614396 ave 614396 max 614396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614396
Ave neighs/atom = 153.599
Neighbor list builds = 10
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   -14607.311   -14607.311   -14749.626   -14749.626    275.31807    275.31807    78058.696    78058.696   -109.30418   -109.30418 
    4000   -14607.639   -14607.639   -14749.502   -14749.502    274.44276    274.44276    78027.657    78027.657   -33.277247   -33.277247 
Loop time of 59.4286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.454 ns/day, 16.508 hours/ns, 16.827 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    | 58.345     | 58.345     | 58.345     |   0.0 | 98.18
Neigh   | 0.40534    | 0.40534    | 0.40534    |   0.0 |  0.68
Comm    | 0.19746    | 0.19746    | 0.19746    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43915    | 0.43915    | 0.43915    |   0.0 |  0.74
Other   |            | 0.04178    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  614438 ave 614438 max 614438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614438
Ave neighs/atom = 153.609
Neighbor list builds = 9
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   -14607.639   -14607.639   -14749.502   -14749.502    274.44276    274.44276    78027.657    78027.657   -33.277247   -33.277247 
    5000   -14611.975   -14611.975    -14752.36    -14752.36    271.58331    271.58331    77904.593    77904.593    352.96153    352.96153 
Loop time of 54.4826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.421     | 53.421     | 53.421     |   0.0 | 98.05
Neigh   | 0.40477    | 0.40477    | 0.40477    |   0.0 |  0.74
Comm    | 0.1177     | 0.1177     | 0.1177     |   0.0 |  0.22
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.4676     | 0.4676     | 0.4676     |   0.0 |  0.86
Other   |            | 0.07144    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  614222 ave 614222 max 614222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614222
Ave neighs/atom = 153.555
Neighbor list builds = 10
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 = 269.167018027932, Press = -116.383546732926
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   -14611.975   -14611.975    -14752.36    -14752.36    271.58331    271.58331    77904.593    77904.593    352.96153    352.96153 
    6000   -14603.811   -14603.811    -14749.84    -14749.84    282.50415    282.50415    78054.927    78054.927   -134.44667   -134.44667 
Loop time of 54.4831 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.42      | 53.42      | 53.42      |   0.0 | 98.05
Neigh   | 0.42146    | 0.42146    | 0.42146    |   0.0 |  0.77
Comm    | 0.1376     | 0.1376     | 0.1376     |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44215    | 0.44215    | 0.44215    |   0.0 |  0.81
Other   |            | 0.06154    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  613576 ave 613576 max 613576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613576
Ave neighs/atom = 153.394
Neighbor list builds = 10
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 = 272.915321283673, Press = -20.6377005197677
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   -14603.811   -14603.811    -14749.84    -14749.84    282.50415    282.50415    78054.927    78054.927   -134.44667   -134.44667 
    7000   -14608.316   -14608.316   -14749.317   -14749.317    272.77607    272.77607    78014.463    78014.463    108.71575    108.71575 
Loop time of 55.4009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.560 ns/day, 15.389 hours/ns, 18.050 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.453     | 54.453     | 54.453     |   0.0 | 98.29
Neigh   | 0.36164    | 0.36164    | 0.36164    |   0.0 |  0.65
Comm    | 0.11793    | 0.11793    | 0.11793    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4308     | 0.4308     | 0.4308     |   0.0 |  0.78
Other   |            | 0.03713    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  614876 ave 614876 max 614876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614876
Ave neighs/atom = 153.719
Neighbor list builds = 10
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 = 273.152359023321, Press = 2.34917879285774
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   -14608.316   -14608.316   -14749.317   -14749.317    272.77607    272.77607    78014.463    78014.463    108.71575    108.71575 
    8000   -14609.607   -14609.607   -14751.694   -14751.694    274.87777    274.87777    77997.511    77997.511    39.539668    39.539668 
Loop time of 52.3614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.650 ns/day, 14.545 hours/ns, 19.098 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.437     | 51.437     | 51.437     |   0.0 | 98.24
Neigh   | 0.3975     | 0.3975     | 0.3975     |   0.0 |  0.76
Comm    | 0.13756    | 0.13756    | 0.13756    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34775    | 0.34775    | 0.34775    |   0.0 |  0.66
Other   |            | 0.04121    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  614822 ave 614822 max 614822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614822
Ave neighs/atom = 153.706
Neighbor list builds = 10
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 = 273.115651283156, Press = -1.32552958642105
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   -14609.607   -14609.607   -14751.694   -14751.694    274.87777    274.87777    77997.511    77997.511    39.539668    39.539668 
    9000   -14607.082   -14607.082   -14746.312   -14746.312    269.34979    269.34979    78011.943    78011.943    401.79675    401.79675 
Loop time of 48.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.780 ns/day, 13.484 hours/ns, 20.600 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.737     | 47.737     | 47.737     |   0.0 | 98.34
Neigh   | 0.33416    | 0.33416    | 0.33416    |   0.0 |  0.69
Comm    | 0.077534   | 0.077534   | 0.077534   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37331    | 0.37331    | 0.37331    |   0.0 |  0.77
Other   |            | 0.02156    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  612974 ave 612974 max 612974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612974
Ave neighs/atom = 153.244
Neighbor list builds = 9
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 = 273.183881673281, Press = -6.55089206809154
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   -14607.082   -14607.082   -14746.312   -14746.312    269.34979    269.34979    78011.943    78011.943    401.79675    401.79675 
   10000   -14610.094   -14610.094   -14748.727   -14748.727    268.19421    268.19421    77981.137    77981.137     225.3292     225.3292 
Loop time of 44.8439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.457 hours/ns, 22.300 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.885     | 43.885     | 43.885     |   0.0 | 97.86
Neigh   | 0.34927    | 0.34927    | 0.34927    |   0.0 |  0.78
Comm    | 0.059036   | 0.059036   | 0.059036   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50875    | 0.50875    | 0.50875    |   0.0 |  1.13
Other   |            | 0.04148    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  616096 ave 616096 max 616096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616096
Ave neighs/atom = 154.024
Neighbor list builds = 10
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 = 273.298258003844, Press = 8.47881311481311
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   -14610.094   -14610.094   -14748.727   -14748.727    268.19421    268.19421    77981.137    77981.137     225.3292     225.3292 
   11000   -14605.069   -14605.069   -14748.433   -14748.433    277.34731    277.34731    77919.145    77919.145    666.13175    666.13175 
Loop time of 45.1241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.915 ns/day, 12.534 hours/ns, 22.161 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.13      | 44.13      | 44.13      |   0.0 | 97.80
Neigh   | 0.38028    | 0.38028    | 0.38028    |   0.0 |  0.84
Comm    | 0.15951    | 0.15951    | 0.15951    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4131     | 0.4131     | 0.4131     |   0.0 |  0.92
Other   |            | 0.04114    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  615722 ave 615722 max 615722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615722
Ave neighs/atom = 153.93
Neighbor list builds = 11
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 = 273.15729701748, Press = -0.411986143065554
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   -14605.069   -14605.069   -14748.433   -14748.433    277.34731    277.34731    77919.145    77919.145    666.13175    666.13175 
   12000   -14605.865   -14605.865   -14747.687   -14747.687    274.36503    274.36503    78024.646    78024.646    273.53151    273.53151 
Loop time of 48.7564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.772 ns/day, 13.543 hours/ns, 20.510 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    | 47.868     | 47.868     | 47.868     |   0.0 | 98.18
Neigh   | 0.35781    | 0.35781    | 0.35781    |   0.0 |  0.73
Comm    | 0.15738    | 0.15738    | 0.15738    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35152    | 0.35152    | 0.35152    |   0.0 |  0.72
Other   |            | 0.02112    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  613960 ave 613960 max 613960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613960
Ave neighs/atom = 153.49
Neighbor list builds = 10
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 = 273.353686783909, Press = 0.12324809434691
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   -14605.865   -14605.865   -14747.687   -14747.687    274.36503    274.36503    78024.646    78024.646    273.53151    273.53151 
   13000    -14613.94    -14613.94   -14752.379   -14752.379    267.82029    267.82029    77947.636    77947.636    62.915374    62.915374 
Loop time of 47.6063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.815 ns/day, 13.224 hours/ns, 21.006 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.652     | 46.652     | 46.652     |   0.0 | 98.00
Neigh   | 0.3554     | 0.3554     | 0.3554     |   0.0 |  0.75
Comm    | 0.1373     | 0.1373     | 0.1373     |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38015    | 0.38015    | 0.38015    |   0.0 |  0.80
Other   |            | 0.0815     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  615544 ave 615544 max 615544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615544
Ave neighs/atom = 153.886
Neighbor list builds = 10
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
78041.1277506087

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0