# 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 4.066269248723984*${_u_distance}
variable latticeconst_converted equal 4.066269248723984*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06626924872398
Lattice spacing in x,y,z = 4.06627 4.06627 4.06627
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6627 40.6627 40.6627)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0203719 secs

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

# specify which KIM Model to use
pair_style bop
pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Al
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
comm_modify cutoff 12.7
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 67233.9143275842    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*1*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67233.9143275842*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67233.9143275842 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.2
  ghost atom cutoff = 12.7
  binsize = 3.1, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair bop, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13279.524   -13279.524   -13441.395   -13441.395       313.15       313.15    67233.914    67233.914   -7176.8425   -7176.8425 
    1000   -13102.521   -13102.521   -13262.228   -13262.228    308.96349    308.96349     66683.05     66683.05   -196.46372   -196.46372 
Loop time of 555.213 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.156 ns/day, 154.226 hours/ns, 1.801 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    | 554.69     | 554.69     | 554.69     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1955     | 0.1955     | 0.1955     |   0.0 |  0.04
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30573    | 0.30573    | 0.30573    |   0.0 |  0.06
Other   |            | 0.02396    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13102.521   -13102.521   -13262.228   -13262.228    308.96349    308.96349     66683.05     66683.05   -196.46372   -196.46372 
    2000   -13118.254   -13118.254   -13277.786   -13277.786    308.62404    308.62404    66616.295    66616.295    716.22842    716.22842 
Loop time of 562.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.165 hours/ns, 1.779 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    | 561.67     | 561.67     | 561.67     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16651    | 0.16651    | 0.16651    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30749    | 0.30749    | 0.30749    |   0.0 |  0.05
Other   |            | 0.05433    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221650 ave 221650 max 221650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221650
Ave neighs/atom = 55.4125
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13118.254   -13118.254   -13277.786   -13277.786    308.62404    308.62404    66616.295    66616.295    716.22842    716.22842 
    3000   -13108.935   -13108.935   -13267.686   -13267.686    307.11417    307.11417    66671.471    66671.471    46.952233    46.952233 
Loop time of 656.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 182.325 hours/ns, 1.524 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    | 655.69     | 655.69     | 655.69     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14607    | 0.14607    | 0.14607    |   0.0 |  0.02
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41242    | 0.41242    | 0.41242    |   0.0 |  0.06
Other   |            | 0.1245     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221722 ave 221722 max 221722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221722
Ave neighs/atom = 55.4305
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13108.935   -13108.935   -13267.686   -13267.686    307.11417    307.11417    66671.471    66671.471    46.952233    46.952233 
    4000   -13115.407   -13115.407   -13277.522   -13277.522    313.62085    313.62085    66681.378    66681.378   -83.433732   -83.433732 
Loop time of 671.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 186.563 hours/ns, 1.489 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 670.84     | 670.84     | 670.84     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22775    | 0.22775    | 0.22775    |   0.0 |  0.03
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.49755    | 0.49755    | 0.49755    |   0.0 |  0.07
Other   |            | 0.06473    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221870 ave 221870 max 221870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221870
Ave neighs/atom = 55.4675
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13115.407   -13115.407   -13277.522   -13277.522    313.62085    313.62085    66681.378    66681.378   -83.433732   -83.433732 
    5000   -13113.438   -13113.438   -13271.264   -13271.264    305.32469    305.32469    66676.055    66676.055   -45.008211   -45.008211 
Loop time of 643.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.644 hours/ns, 1.555 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 642.31     | 642.31     | 642.31     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30692    | 0.30692    | 0.30692    |   0.0 |  0.05
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.43773    | 0.43773    | 0.43773    |   0.0 |  0.07
Other   |            | 0.06444    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221232 ave 221232 max 221232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221232
Ave neighs/atom = 55.308
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 = 314.347213804996, Press = -295.420360672524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13113.438   -13113.438   -13271.264   -13271.264    305.32469    305.32469    66676.055    66676.055   -45.008211   -45.008211 
    6000   -13111.873   -13111.873   -13273.079   -13273.079    311.86336    311.86336    66785.604    66785.604   -1250.5933   -1250.5933 
Loop time of 597.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.145 ns/day, 165.962 hours/ns, 1.674 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 596.89     | 596.89     | 596.89     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25567    | 0.25567    | 0.25567    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29195    | 0.29195    | 0.29195    |   0.0 |  0.05
Other   |            | 0.02434    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221900 ave 221900 max 221900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221900
Ave neighs/atom = 55.475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.74655653972, Press = -36.8921678307326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13111.873   -13111.873   -13273.079   -13273.079    311.86336    311.86336    66785.604    66785.604   -1250.5933   -1250.5933 
    7000   -13114.573   -13114.573   -13273.216   -13273.216     306.9062     306.9062    66756.657    66756.657   -1042.9343   -1042.9343 
Loop time of 563.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.535 hours/ns, 1.775 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.91     | 562.91     | 562.91     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18655    | 0.18655    | 0.18655    |   0.0 |  0.03
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.40204    | 0.40204    | 0.40204    |   0.0 |  0.07
Other   |            | 0.02438    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221200 ave 221200 max 221200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221200
Ave neighs/atom = 55.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.140999205295, Press = 12.4294851660294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13114.573   -13114.573   -13273.216   -13273.216     306.9062     306.9062    66756.657    66756.657   -1042.9343   -1042.9343 
    8000    -13110.82    -13110.82   -13273.492   -13273.492    314.69951    314.69951    66637.672    66637.672    433.65385    433.65385 
Loop time of 507.553 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 140.987 hours/ns, 1.970 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 507.08     | 507.08     | 507.08     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14139    | 0.14139    | 0.14139    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29164    | 0.29164    | 0.29164    |   0.0 |  0.06
Other   |            | 0.04467    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221116 ave 221116 max 221116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221116
Ave neighs/atom = 55.279
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.126361823857, Press = 1.82863857515344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13110.82    -13110.82   -13273.492   -13273.492    314.69951    314.69951    66637.672    66637.672    433.65385    433.65385 
    9000   -13116.193   -13116.193   -13273.897   -13273.897    305.09043    305.09043    66672.637    66672.637    5.4499228    5.4499228 
Loop time of 520.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.534 hours/ns, 1.922 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    | 519.73     | 519.73     | 519.73     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21603    | 0.21603    | 0.21603    |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33101    | 0.33101    | 0.33101    |   0.0 |  0.06
Other   |            | 0.04425    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221590 ave 221590 max 221590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221590
Ave neighs/atom = 55.3975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906009300486, Press = -5.64248842322039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13116.193   -13116.193   -13273.897   -13273.897    305.09043    305.09043    66672.637    66672.637    5.4499228    5.4499228 
   10000   -13111.238   -13111.238   -13275.415   -13275.415    317.61156    317.61156    66736.833    66736.833   -675.58056   -675.58056 
Loop time of 628.477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 174.577 hours/ns, 1.591 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    | 627.6      | 627.6      | 627.6      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31487    | 0.31487    | 0.31487    |   0.0 |  0.05
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.4422     | 0.4422     | 0.4422     |   0.0 |  0.07
Other   |            | 0.1244     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221644 ave 221644 max 221644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221644
Ave neighs/atom = 55.411
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.214184645804, Press = -1.38694911883015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13111.238   -13111.238   -13275.415   -13275.415    317.61156    317.61156    66736.833    66736.833   -675.58056   -675.58056 
   11000   -13114.185   -13114.185   -13274.717   -13274.717    310.56021    310.56021    66630.611    66630.611     489.8095     489.8095 
Loop time of 535.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.161 ns/day, 148.774 hours/ns, 1.867 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 534.96     | 534.96     | 534.96     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18495    | 0.18495    | 0.18495    |   0.0 |  0.03
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37894    | 0.37894    | 0.37894    |   0.0 |  0.07
Other   |            | 0.06376    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221308 ave 221308 max 221308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221308
Ave neighs/atom = 55.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.371838728437, Press = 4.82949018470501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13114.185   -13114.185   -13274.717   -13274.717    310.56021    310.56021    66630.611    66630.611     489.8095     489.8095 
   12000   -13112.819   -13112.819   -13275.955   -13275.955    315.59823    315.59823    66539.567    66539.567    1645.3195    1645.3195 
Loop time of 472.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.253 hours/ns, 2.116 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 472.04     | 472.04     | 472.04     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16557    | 0.16557    | 0.16557    |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2397     | 0.2397     | 0.2397     |   0.0 |  0.05
Other   |            | 0.06414    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221414 ave 221414 max 221414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221414
Ave neighs/atom = 55.3535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.542900330922, Press = -4.18592579325976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13112.819   -13112.819   -13275.955   -13275.955    315.59823    315.59823    66539.567    66539.567    1645.3195    1645.3195 
   13000   -13110.427   -13110.427   -13273.787   -13273.787    316.03094    316.03094    66704.423    66704.423   -169.64809   -169.64809 
Loop time of 399.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.023 hours/ns, 2.502 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.18     | 399.18     | 399.18     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16773    | 0.16773    | 0.16773    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26555    | 0.26555    | 0.26555    |   0.0 |  0.07
Other   |            | 0.06523    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221768 ave 221768 max 221768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221768
Ave neighs/atom = 55.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.422741258843, Press = -4.29860548838508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13110.427   -13110.427   -13273.787   -13273.787    316.03094    316.03094    66704.423    66704.423   -169.64809   -169.64809 
   14000   -13117.062   -13117.062   -13278.048   -13278.048    311.43795    311.43795    66691.969    66691.969    -167.3263    -167.3263 
Loop time of 384.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.686 hours/ns, 2.604 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.57     | 383.57     | 383.57     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18652    | 0.18652    | 0.18652    |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28376    | 0.28376    | 0.28376    |   0.0 |  0.07
Other   |            | 0.02416    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  221432 ave 221432 max 221432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221432
Ave neighs/atom = 55.358
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
66677.3980813756

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0