# 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 4.032988503575325*${_u_distance}
variable latticeconst_converted equal 4.032988503575325*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03298850357533
Lattice spacing in x,y,z = 4.03299 4.03299 4.03299
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000344992 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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
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 65596.5429674878    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65596.5429674878/(1*1*${_u_distance})
variable      V0_metal equal 65596.5429674878/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65596.5429674878*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65596.5429674878 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 13.7567
  ghost atom cutoff = 13.7567
  binsize = 6.87835, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 13.7567
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -11542.13    -11542.13   -11693.662   -11693.662       293.15       293.15    65596.543    65596.543    2467.4125    2467.4125 
    1000   -11379.943   -11379.943    -11537.33    -11537.33    304.47611    304.47611    66379.101    66379.101    255.96811    255.96811 
Loop time of 49.4134 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.726 hours/ns, 20.237 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.164     | 49.164     | 49.164     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078218   | 0.078218   | 0.078218   |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.1478     | 0.1478     | 0.1478     |   0.0 |  0.30
Other   |            | 0.02296    |            |       |  0.05

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:  2.696e+06 ave 2.696e+06 max 2.696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2696000
Ave neighs/atom = 674
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11379.943   -11379.943    -11537.33    -11537.33    304.47611    304.47611    66379.101    66379.101    255.96811    255.96811 
    2000   -11389.837   -11389.837   -11538.217   -11538.217    287.05163    287.05163    66428.666    66428.666   -488.44578   -488.44578 
Loop time of 48.2615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.406 hours/ns, 20.720 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.017     | 48.017     | 48.017     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076831   | 0.076831   | 0.076831   |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14526    | 0.14526    | 0.14526    |   0.0 |  0.30
Other   |            | 0.02236    |            |       |  0.05

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:  2.61576e+06 ave 2.61576e+06 max 2.61576e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2615760
Ave neighs/atom = 653.94
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11389.837   -11389.837   -11538.217   -11538.217    287.05163    287.05163    66428.666    66428.666   -488.44578   -488.44578 
    3000   -11388.597   -11388.597   -11536.737   -11536.737    286.58621    286.58621    66414.587    66414.587   -283.10289   -283.10289 
Loop time of 49.1673 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.757 ns/day, 13.658 hours/ns, 20.339 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.919     | 48.919     | 48.919     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078208   | 0.078208   | 0.078208   |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14762    | 0.14762    | 0.14762    |   0.0 |  0.30
Other   |            | 0.02288    |            |       |  0.05

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:  2.61357e+06 ave 2.61357e+06 max 2.61357e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2613566
Ave neighs/atom = 653.391
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11388.597   -11388.597   -11536.737   -11536.737    286.58621    286.58621    66414.587    66414.587   -283.10289   -283.10289 
    4000   -11385.398   -11385.398    -11539.86    -11539.86    298.81705    298.81705    66375.918    66375.918    149.60274    149.60274 
Loop time of 48.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.795 ns/day, 13.370 hours/ns, 20.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.886     | 47.886     | 47.886     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076402   | 0.076402   | 0.076402   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.14694    | 0.14694    | 0.14694    |   0.0 |  0.31
Other   |            | 0.02242    |            |       |  0.05

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:  2.61332e+06 ave 2.61332e+06 max 2.61332e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2613324
Ave neighs/atom = 653.331
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11385.398   -11385.398    -11539.86    -11539.86    298.81705    298.81705    66375.918    66375.918    149.60274    149.60274 
    5000   -11390.008   -11390.008   -11540.382   -11540.382    290.90865    290.90865    66325.234    66325.234    616.23915    616.23915 
Loop time of 49.7549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.821 hours/ns, 20.099 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.503     | 49.503     | 49.503     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079511   | 0.079511   | 0.079511   |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.14907    | 0.14907    | 0.14907    |   0.0 |  0.30
Other   |            | 0.02301    |            |       |  0.05

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:  2.61638e+06 ave 2.61638e+06 max 2.61638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2616384
Ave neighs/atom = 654.096
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 = 290.500424698099, Press = 27.2592169223487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11390.008   -11390.008   -11540.382   -11540.382    290.90865    290.90865    66325.234    66325.234    616.23915    616.23915 
    6000    -11385.64    -11385.64    -11535.96    -11535.96    290.80549    290.80549    66380.168    66380.168    179.43672    179.43672 
Loop time of 62.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.371 hours/ns, 15.991 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.21      | 62.21      | 62.21      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082999   | 0.082999   | 0.082999   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21703    | 0.21703    | 0.21703    |   0.0 |  0.35
Other   |            | 0.02352    |            |       |  0.04

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:  2.61783e+06 ave 2.61783e+06 max 2.61783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2617830
Ave neighs/atom = 654.457
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 = 293.250667679484, Press = -32.4361382934628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11385.64    -11385.64    -11535.96    -11535.96    290.80549    290.80549    66380.168    66380.168    179.43672    179.43672 
    7000   -11388.678   -11388.678     -11539.6     -11539.6    291.97035    291.97035    66499.285    66499.285   -1292.2631   -1292.2631 
Loop time of 73.7922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.498 hours/ns, 13.552 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.399     | 73.399     | 73.399     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26341    | 0.26341    | 0.26341    |   0.0 |  0.36
Other   |            | 0.02464    |            |       |  0.03

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:  2.61544e+06 ave 2.61544e+06 max 2.61544e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2615436
Ave neighs/atom = 653.859
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 = 292.919791308832, Press = -9.146801994626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11388.678   -11388.678     -11539.6     -11539.6    291.97035    291.97035    66499.285    66499.285   -1292.2631   -1292.2631 
    8000   -11387.454   -11387.454   -11541.514   -11541.514    298.03994    298.03994    66443.731    66443.731    -685.3026    -685.3026 
Loop time of 74.8704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.797 hours/ns, 13.356 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.448     | 74.448     | 74.448     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18405    | 0.18405    | 0.18405    |   0.0 |  0.25
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.21427    | 0.21427    | 0.21427    |   0.0 |  0.29
Other   |            | 0.02442    |            |       |  0.03

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:  2.61035e+06 ave 2.61035e+06 max 2.61035e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2610352
Ave neighs/atom = 652.588
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 = 292.961446251757, Press = 8.52759095314923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11387.454   -11387.454   -11541.514   -11541.514    298.03994    298.03994    66443.731    66443.731    -685.3026    -685.3026 
    9000   -11390.576   -11390.576   -11541.258   -11541.258    291.50463    291.50463    66362.647    66362.647    168.06992    168.06992 
Loop time of 72.5141 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.143 hours/ns, 13.790 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.064     | 72.064     | 72.064     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25235    | 0.25235    | 0.25235    |   0.0 |  0.35
Other   |            | 0.04471    |            |       |  0.06

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:  2.61335e+06 ave 2.61335e+06 max 2.61335e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2613346
Ave neighs/atom = 653.337
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 = 292.5148848543, Press = 4.02194227425825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11390.576   -11390.576   -11541.258   -11541.258    291.50463    291.50463    66362.647    66362.647    168.06992    168.06992 
   10000   -11384.936   -11384.936   -11535.363   -11535.363     291.0115     291.0115    66360.814    66360.814    430.97796    430.97796 
Loop time of 72.4012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.111 hours/ns, 13.812 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.07      | 72.07      | 72.07      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12372    | 0.12372    | 0.12372    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18292    | 0.18292    | 0.18292    |   0.0 |  0.25
Other   |            | 0.02426    |            |       |  0.03

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:  2.61636e+06 ave 2.61636e+06 max 2.61636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2616358
Ave neighs/atom = 654.09
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 = 292.53284122068, Press = -0.45538474654931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11384.936   -11384.936   -11535.363   -11535.363     291.0115     291.0115    66360.814    66360.814    430.97796    430.97796 
   11000   -11382.745   -11382.745   -11535.303   -11535.303    295.13414    295.13414    66397.252    66397.252    68.109806    68.109806 
Loop time of 72.2212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.061 hours/ns, 13.846 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.911     | 71.911     | 71.911     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084155   | 0.084155   | 0.084155   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2014     | 0.2014     | 0.2014     |   0.0 |  0.28
Other   |            | 0.0244     |            |       |  0.03

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:  2.61655e+06 ave 2.61655e+06 max 2.61655e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2616550
Ave neighs/atom = 654.138
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 = 292.70677358525, Press = -1.8074069511439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11382.745   -11382.745   -11535.303   -11535.303    295.13414    295.13414    66397.252    66397.252    68.109806    68.109806 
   12000   -11389.331   -11389.331   -11539.133   -11539.133    289.80137    289.80137    66431.515    66431.515   -526.89776   -526.89776 
Loop time of 66.9606 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.600 hours/ns, 14.934 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.652     | 66.652     | 66.652     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082659   | 0.082659   | 0.082659   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20103    | 0.20103    | 0.20103    |   0.0 |  0.30
Other   |            | 0.02441    |            |       |  0.04

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:  2.61459e+06 ave 2.61459e+06 max 2.61459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2614594
Ave neighs/atom = 653.649
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 = 293.032574587467, Press = -1.05874358161063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11389.331   -11389.331   -11539.133   -11539.133    289.80137    289.80137    66431.515    66431.515   -526.89776   -526.89776 
   13000   -11382.989   -11382.989   -11536.833   -11536.833    297.62053    297.62053    66440.812    66440.812   -485.75802   -485.75802 
Loop time of 69.4688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.244 ns/day, 19.297 hours/ns, 14.395 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.158     | 69.158     | 69.158     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083779   | 0.083779   | 0.083779   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2023     | 0.2023     | 0.2023     |   0.0 |  0.29
Other   |            | 0.02439    |            |       |  0.04

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:  2.6134e+06 ave 2.6134e+06 max 2.6134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2613396
Ave neighs/atom = 653.349
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 = 293.191757071793, Press = 3.27753806566094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11382.989   -11382.989   -11536.833   -11536.833    297.62053    297.62053    66440.812    66440.812   -485.75802   -485.75802 
   14000   -11389.378   -11389.378   -11540.671   -11540.671    292.68766    292.68766    66301.648    66301.648    881.89085    881.89085 
Loop time of 68.2671 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.266 ns/day, 18.963 hours/ns, 14.648 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.951     | 67.951     | 67.951     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083892   | 0.083892   | 0.083892   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20735    | 0.20735    | 0.20735    |   0.0 |  0.30
Other   |            | 0.02447    |            |       |  0.04

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:  2.61283e+06 ave 2.61283e+06 max 2.61283e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2612826
Ave neighs/atom = 653.207
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 = 293.320069188905, Press = 2.91333264905081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11389.378   -11389.378   -11540.671   -11540.671    292.68766    292.68766    66301.648    66301.648    881.89085    881.89085 
   15000   -11391.941   -11391.941   -11543.327   -11543.327    292.86692    292.86692    66297.618    66297.618    815.84836    815.84836 
Loop time of 66.4355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.095     | 66.095     | 66.095     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083589   | 0.083589   | 0.083589   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23216    | 0.23216    | 0.23216    |   0.0 |  0.35
Other   |            | 0.02455    |            |       |  0.04

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:  2.61924e+06 ave 2.61924e+06 max 2.61924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2619238
Ave neighs/atom = 654.809
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 = 293.360777534033, Press = -1.93624029505788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11391.941   -11391.941   -11543.327   -11543.327    292.86692    292.86692    66297.618    66297.618    815.84836    815.84836 
   16000   -11387.095   -11387.095   -11538.093   -11538.093    292.11592    292.11592    66421.607    66421.607   -355.45496   -355.45496 
Loop time of 64.5969 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.944 hours/ns, 15.481 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.246     | 64.246     | 64.246     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09341    | 0.09341    | 0.09341    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2129     | 0.2129     | 0.2129     |   0.0 |  0.33
Other   |            | 0.04463    |            |       |  0.07

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:  2.61964e+06 ave 2.61964e+06 max 2.61964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2619640
Ave neighs/atom = 654.91
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 = 293.173343647342, Press = -2.66001151608349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11387.095   -11387.095   -11538.093   -11538.093    292.11592    292.11592    66421.607    66421.607   -355.45496   -355.45496 
   17000   -11390.499   -11390.499    -11539.69    -11539.69    288.62037    288.62037    66452.969    66452.969   -782.06531   -782.06531 
Loop time of 65.1271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.091 hours/ns, 15.355 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.816     | 64.816     | 64.816     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10354    | 0.10354    | 0.10354    |   0.0 |  0.16
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.18283    | 0.18283    | 0.18283    |   0.0 |  0.28
Other   |            | 0.02444    |            |       |  0.04

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:  2.61401e+06 ave 2.61401e+06 max 2.61401e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2614012
Ave neighs/atom = 653.503
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66386.5233791568

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0