# 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 4.050000071525574*${_u_distance}
variable latticeconst_converted equal 4.050000071525574*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000007152557
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000520945 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1285195946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1285195946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1285195946 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.28721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    66430.129    66430.129    2436.4237    2436.4237 
    1000   -13129.672   -13129.672   -13292.383   -13292.383     314.7752     314.7752    67057.579    67057.579    1302.6564    1302.6564 
Loop time of 26.6047 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.248 ns/day, 7.390 hours/ns, 37.587 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    | 25.978     | 25.978     | 25.978     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19537    | 0.19537    | 0.19537    |   0.0 |  0.73
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34864    | 0.34864    | 0.34864    |   0.0 |  1.31
Other   |            | 0.08215    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.672   -13129.672   -13292.383   -13292.383     314.7752     314.7752    67057.579    67057.579    1302.6564    1302.6564 
    2000   -13138.851   -13138.851   -13289.536   -13289.536    291.51074    291.51074    67101.156    67101.156    451.22794    451.22794 
Loop time of 27.5364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.138 ns/day, 7.649 hours/ns, 36.316 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.974     | 26.974     | 26.974     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.41
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38721    | 0.38721    | 0.38721    |   0.0 |  1.41
Other   |            | 0.06189    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8090 ave 8090 max 8090 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:  558164 ave 558164 max 558164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558164
Ave neighs/atom = 139.541
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13138.851   -13138.851   -13289.536   -13289.536    291.51074    291.51074    67101.156    67101.156    451.22794    451.22794 
    3000   -13138.537   -13138.537   -13288.055   -13288.055    289.25136    289.25136    67143.399    67143.399     123.5346     123.5346 
Loop time of 27.1454 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.183 ns/day, 7.540 hours/ns, 36.839 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    | 26.634     | 26.634     | 26.634     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.42
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33655    | 0.33655    | 0.33655    |   0.0 |  1.24
Other   |            | 0.06203    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8094 ave 8094 max 8094 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:  557978 ave 557978 max 557978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557978
Ave neighs/atom = 139.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13138.537   -13138.537   -13288.055   -13288.055    289.25136    289.25136    67143.399    67143.399     123.5346     123.5346 
    4000   -13134.233   -13134.233   -13289.102   -13289.102    299.60468    299.60468    67158.571    67158.571   -3.5355927   -3.5355927 
Loop time of 28.3543 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.047 ns/day, 7.876 hours/ns, 35.268 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.754     | 27.754     | 27.754     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15266    | 0.15266    | 0.15266    |   0.0 |  0.54
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.36636    | 0.36636    | 0.36636    |   0.0 |  1.29
Other   |            | 0.08159    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8065 ave 8065 max 8065 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:  557954 ave 557954 max 557954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557954
Ave neighs/atom = 139.488
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.233   -13134.233   -13289.102   -13289.102    299.60468    299.60468    67158.571    67158.571   -3.5355927   -3.5355927 
    5000   -13140.218   -13140.218   -13291.068   -13291.068    291.83074    291.83074    67145.024    67145.024   -32.560122   -32.560122 
Loop time of 26.5396 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.256 ns/day, 7.372 hours/ns, 37.680 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.993     | 25.993     | 25.993     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052868   | 0.052868   | 0.052868   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4513     | 0.4513     | 0.4513     |   0.0 |  1.70
Other   |            | 0.04191    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8070 ave 8070 max 8070 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:  557866 ave 557866 max 557866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557866
Ave neighs/atom = 139.466
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 = 291.094549663142, Press = 447.852077766765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13140.218   -13140.218   -13291.068   -13291.068    291.83074    291.83074    67145.024    67145.024   -32.560122   -32.560122 
    6000   -13134.593   -13134.593   -13287.123   -13287.123    295.07849    295.07849     67202.42     67202.42   -430.98524   -430.98524 
Loop time of 26.3535 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.279 ns/day, 7.320 hours/ns, 37.946 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    | 25.835     | 25.835     | 25.835     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10392    | 0.10392    | 0.10392    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33316    | 0.33316    | 0.33316    |   0.0 |  1.26
Other   |            | 0.08178    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8076 ave 8076 max 8076 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:  557960 ave 557960 max 557960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557960
Ave neighs/atom = 139.49
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 = 292.805734601411, Press = 53.212340299623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.593   -13134.593   -13287.123   -13287.123    295.07849    295.07849     67202.42     67202.42   -430.98524   -430.98524 
    7000   -13140.798   -13140.798   -13292.956   -13292.956    294.35955    294.35955     67228.46     67228.46   -1173.8749   -1173.8749 
Loop time of 26.0114 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.322 ns/day, 7.225 hours/ns, 38.445 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.466     | 25.466     | 25.466     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13236    | 0.13236    | 0.13236    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35141    | 0.35141    | 0.35141    |   0.0 |  1.35
Other   |            | 0.06156    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8042 ave 8042 max 8042 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:  557804 ave 557804 max 557804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557804
Ave neighs/atom = 139.451
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 = 293.040303195505, Press = 24.6760407341911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13140.798   -13140.798   -13292.956   -13292.956    294.35955    294.35955     67228.46     67228.46   -1173.8749   -1173.8749 
    8000   -13135.205   -13135.205   -13286.321   -13286.321    292.34332    292.34332    67216.686    67216.686   -729.78463   -729.78463 
Loop time of 24.8588 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.476 ns/day, 6.905 hours/ns, 40.227 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.369     | 24.369     | 24.369     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17361    | 0.17361    | 0.17361    |   0.0 |  0.70
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27404    | 0.27404    | 0.27404    |   0.0 |  1.10
Other   |            | 0.04198    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8096 ave 8096 max 8096 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:  557782 ave 557782 max 557782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557782
Ave neighs/atom = 139.446
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 = 292.755937200182, Press = 9.45558780644883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13135.205   -13135.205   -13286.321   -13286.321    292.34332    292.34332    67216.686    67216.686   -729.78463   -729.78463 
    9000   -13140.484   -13140.484   -13291.255   -13291.255    291.67538    291.67538    67176.782    67176.782   -389.54547   -389.54547 
Loop time of 24.2984 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.556 ns/day, 6.750 hours/ns, 41.155 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.812     | 23.812     | 23.812     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072618   | 0.072618   | 0.072618   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39169    | 0.39169    | 0.39169    |   0.0 |  1.61
Other   |            | 0.02152    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8033 ave 8033 max 8033 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:  557756 ave 557756 max 557756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557756
Ave neighs/atom = 139.439
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 = 292.493012693142, Press = 4.81104724039682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13140.484   -13140.484   -13291.255   -13291.255    291.67538    291.67538    67176.782    67176.782   -389.54547   -389.54547 
   10000   -13134.738   -13134.738   -13286.825   -13286.825    294.22306    294.22306    67180.415    67180.415   -194.24247   -194.24247 
Loop time of 29.0141 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.978 ns/day, 8.059 hours/ns, 34.466 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.367     | 28.367     | 28.367     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093518   | 0.093518   | 0.093518   |   0.0 |  0.32
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.44421    | 0.44421    | 0.44421    |   0.0 |  1.53
Other   |            | 0.1092     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8092 ave 8092 max 8092 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:  557854 ave 557854 max 557854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557854
Ave neighs/atom = 139.464
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 = 292.867061040044, Press = 2.38222975709087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13134.738   -13134.738   -13286.825   -13286.825    294.22306    294.22306    67180.415    67180.415   -194.24247   -194.24247 
   11000   -13140.186   -13140.186   -13289.363   -13289.363    288.59388    288.59388    67154.053    67154.053   -135.63694   -135.63694 
Loop time of 29.6335 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.916 ns/day, 8.232 hours/ns, 33.746 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.025     | 29.025     | 29.025     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11297    | 0.11297    | 0.11297    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45359    | 0.45359    | 0.45359    |   0.0 |  1.53
Other   |            | 0.04181    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8035 ave 8035 max 8035 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:  557802 ave 557802 max 557802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557802
Ave neighs/atom = 139.451
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 = 293.023242968743, Press = 0.526948747434258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13140.186   -13140.186   -13289.363   -13289.363    288.59388    288.59388    67154.053    67154.053   -135.63694   -135.63694 
   12000   -13133.877   -13133.877   -13287.359   -13287.359    296.92055    296.92055    67122.156    67122.156    513.25476    513.25476 
Loop time of 29.0957 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.970 ns/day, 8.082 hours/ns, 34.369 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.576     | 28.576     | 28.576     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36507    | 0.36507    | 0.36507    |   0.0 |  1.25
Other   |            | 0.02182    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8057 ave 8057 max 8057 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:  557820 ave 557820 max 557820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557820
Ave neighs/atom = 139.455
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
67151.6662342567

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0