# 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 4.0499994456768045*${_u_distance}
variable latticeconst_converted equal 4.0499994456768045*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499994456768
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 = 0.000482082 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_ZopeMishin_2003_TiAl__MO_117656786760_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 66430.0977231449    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*1*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0977231449*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0977231449 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.098    66430.098     2602.676     2602.676 
    1000   -13097.015   -13097.015   -13258.028   -13258.028    311.49101    311.49101    67578.433    67578.433   -668.82573   -668.82573 
Loop time of 43.7023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.140 hours/ns, 22.882 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.039     | 43.039     | 43.039     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073874   | 0.073874   | 0.073874   |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44691    | 0.44691    | 0.44691    |   0.0 |  1.02
Other   |            | 0.1421     |            |       |  0.33

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13097.015   -13097.015   -13258.028   -13258.028    311.49101    311.49101    67578.433    67578.433   -668.82573   -668.82573 
    2000    -13113.31    -13113.31   -13270.162   -13270.162    303.44051    303.44051    67401.756    67401.756    445.87452    445.87452 
Loop time of 44.0642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.296     | 43.296     | 43.296     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19116    | 0.19116    | 0.19116    |   0.0 |  0.43
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.5152     | 0.5152     | 0.5152     |   0.0 |  1.17
Other   |            | 0.0619     |            |       |  0.14

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:  662244 ave 662244 max 662244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662244
Ave neighs/atom = 165.561
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13113.31    -13113.31   -13270.162   -13270.162    303.44051    303.44051    67401.756    67401.756    445.87452    445.87452 
    3000   -13101.352   -13101.352   -13269.479   -13269.479    325.25256    325.25256    67427.768    67427.768    332.98181    332.98181 
Loop time of 45.0471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.918 ns/day, 12.513 hours/ns, 22.199 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.543     | 44.543     | 44.543     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10366    | 0.10366    | 0.10366    |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33826    | 0.33826    | 0.33826    |   0.0 |  0.75
Other   |            | 0.06224    |            |       |  0.14

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:  665852 ave 665852 max 665852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665852
Ave neighs/atom = 166.463
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13101.352   -13101.352   -13269.479   -13269.479    325.25256    325.25256    67427.768    67427.768    332.98181    332.98181 
    4000     -13111.9     -13111.9   -13269.391   -13269.391    304.67666    304.67666    67468.583    67468.583   -210.12169   -210.12169 
Loop time of 45.1217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.915 ns/day, 12.534 hours/ns, 22.162 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.215     | 44.215     | 44.215     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17415    | 0.17415    | 0.17415    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.69063    | 0.69063    | 0.69063    |   0.0 |  1.53
Other   |            | 0.04215    |            |       |  0.09

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:  665750 ave 665750 max 665750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665750
Ave neighs/atom = 166.438
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -13111.9     -13111.9   -13269.391   -13269.391    304.67666    304.67666    67468.583    67468.583   -210.12169   -210.12169 
    5000   -13102.619   -13102.619   -13266.775   -13266.775    317.57132    317.57132    67463.211    67463.211    97.078074    97.078074 
Loop time of 41.9698 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.059 ns/day, 11.658 hours/ns, 23.827 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.103     | 41.103     | 41.103     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.175      | 0.175      | 0.175      |   0.0 |  0.42
Output  | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 |   0.0 |  0.00
Modify  | 0.64962    | 0.64962    | 0.64962    |   0.0 |  1.55
Other   |            | 0.0425     |            |       |  0.10

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:  664750 ave 664750 max 664750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664750
Ave neighs/atom = 166.188
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 = 318.302678016318, Press = 165.450461580312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13102.619   -13102.619   -13266.775   -13266.775    317.57132    317.57132    67463.211    67463.211    97.078074    97.078074 
    6000   -13111.901   -13111.901   -13271.333   -13271.333    308.43113    308.43113    67385.447    67385.447    601.44816    601.44816 
Loop time of 41.0572 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.405 hours/ns, 24.356 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.323     | 40.323     | 40.323     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17491    | 0.17491    | 0.17491    |   0.0 |  0.43
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.51677    | 0.51677    | 0.51677    |   0.0 |  1.26
Other   |            | 0.04236    |            |       |  0.10

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:  664554 ave 664554 max 664554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664554
Ave neighs/atom = 166.138
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 = 313.085020654126, Press = -6.95173587590303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13111.901   -13111.901   -13271.333   -13271.333    308.43113    308.43113    67385.447    67385.447    601.44816    601.44816 
    7000   -13104.308   -13104.308   -13264.303   -13264.303    309.52285    309.52285    67600.004    67600.004   -1329.2089   -1329.2089 
Loop time of 39.8451 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.168 ns/day, 11.068 hours/ns, 25.097 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.283     | 39.283     | 39.283     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13897    | 0.13897    | 0.13897    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40012    | 0.40012    | 0.40012    |   0.0 |  1.00
Other   |            | 0.02265    |            |       |  0.06

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:  666194 ave 666194 max 666194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666194
Ave neighs/atom = 166.548
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 = 313.408799308571, Press = -0.285212233485619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13104.308   -13104.308   -13264.303   -13264.303    309.52285    309.52285    67600.004    67600.004   -1329.2089   -1329.2089 
    8000   -13107.511   -13107.511       -13268       -13268    310.47795    310.47795    67372.819    67372.819    901.33939    901.33939 
Loop time of 38.3613 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.252 ns/day, 10.656 hours/ns, 26.068 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.737     | 37.737     | 37.737     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13412    | 0.13412    | 0.13412    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40791    | 0.40791    | 0.40791    |   0.0 |  1.06
Other   |            | 0.08234    |            |       |  0.21

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:  662324 ave 662324 max 662324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662324
Ave neighs/atom = 165.581
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 = 313.291777990517, Press = 14.1110549838233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13107.511   -13107.511       -13268       -13268    310.47795    310.47795    67372.819    67372.819    901.33939    901.33939 
    9000   -13104.883   -13104.883   -13268.036   -13268.036    315.62968    315.62968    67479.987    67479.987   -188.53061   -188.53061 
Loop time of 38.0598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.417     | 37.417     | 37.417     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094732   | 0.094732   | 0.094732   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50481    | 0.50481    | 0.50481    |   0.0 |  1.33
Other   |            | 0.04284    |            |       |  0.11

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:  666050 ave 666050 max 666050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666050
Ave neighs/atom = 166.512
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 = 313.705437100705, Press = -5.11589330644406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13104.883   -13104.883   -13268.036   -13268.036    315.62968    315.62968    67479.987    67479.987   -188.53061   -188.53061 
   10000   -13104.247   -13104.247    -13266.04    -13266.04    312.99928    312.99928    67499.675    67499.675   -238.63364   -238.63364 
Loop time of 37.7248 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.154     | 37.154     | 37.154     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13417    | 0.13417    | 0.13417    |   0.0 |  0.36
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.4138     | 0.4138     | 0.4138     |   0.0 |  1.10
Other   |            | 0.0225     |            |       |  0.06

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:  664590 ave 664590 max 664590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664590
Ave neighs/atom = 166.148
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 = 313.550578237822, Press = 5.18219044429648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13104.247   -13104.247    -13266.04    -13266.04    312.99928    312.99928    67499.675    67499.675   -238.63364   -238.63364 
   11000   -13107.983   -13107.983   -13269.929   -13269.929    313.29618    313.29618    67424.842    67424.842    343.64898    343.64898 
Loop time of 37.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.509 hours/ns, 26.431 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    | 37.072     | 37.072     | 37.072     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095426   | 0.095426   | 0.095426   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.62425    | 0.62425    | 0.62425    |   0.0 |  1.65
Other   |            | 0.04254    |            |       |  0.11

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:  663482 ave 663482 max 663482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663482
Ave neighs/atom = 165.87
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 = 313.480976046218, Press = 1.62619048144274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13107.983   -13107.983   -13269.929   -13269.929    313.29618    313.29618    67424.842    67424.842    343.64898    343.64898 
   12000   -13109.241   -13109.241   -13271.673   -13271.673    314.23609    314.23609     67542.35     67542.35   -1006.2794   -1006.2794 
Loop time of 35.2688 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.450 ns/day, 9.797 hours/ns, 28.354 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    | 34.598     | 34.598     | 34.598     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13427    | 0.13427    | 0.13427    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47431    | 0.47431    | 0.47431    |   0.0 |  1.34
Other   |            | 0.06255    |            |       |  0.18

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:  665438 ave 665438 max 665438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665438
Ave neighs/atom = 166.359
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 = 313.447121961208, Press = -1.37611068890079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13109.241   -13109.241   -13271.673   -13271.673    314.23609    314.23609     67542.35     67542.35   -1006.2794   -1006.2794 
   13000   -13106.798   -13106.798   -13269.008   -13269.008    313.80656    313.80656     67406.61     67406.61    532.16509    532.16509 
Loop time of 32.8282 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.632 ns/day, 9.119 hours/ns, 30.462 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.348     | 32.348     | 32.348     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16396    | 0.16396    | 0.16396    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.294      | 0.294      | 0.294      |   0.0 |  0.90
Other   |            | 0.02216    |            |       |  0.07

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:  663476 ave 663476 max 663476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663476
Ave neighs/atom = 165.869
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 = 313.403127274955, Press = 8.08258112491246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13106.798   -13106.798   -13269.008   -13269.008    313.80656    313.80656     67406.61     67406.61    532.16509    532.16509 
   14000   -13106.626   -13106.626   -13270.209   -13270.209    316.46365    316.46365     67366.88     67366.88    1024.8862    1024.8862 
Loop time of 33.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.273 hours/ns, 29.954 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    | 32.833     | 32.833     | 32.833     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13444    | 0.13444    | 0.13444    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35427    | 0.35427    | 0.35427    |   0.0 |  1.06
Other   |            | 0.06234    |            |       |  0.19

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:  665638 ave 665638 max 665638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665638
Ave neighs/atom = 166.41
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 = 313.29411927563, Press = -1.57938033375017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13106.626   -13106.626   -13270.209   -13270.209    316.46365    316.46365     67366.88     67366.88    1024.8862    1024.8862 
   15000   -13107.445   -13107.445   -13270.615   -13270.615    315.66388    315.66388    67504.041    67504.041   -645.13085   -645.13085 
Loop time of 33.6297 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.342 hours/ns, 29.736 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.104     | 33.104     | 33.104     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33522    | 0.33522    | 0.33522    |   0.0 |  1.00
Other   |            | 0.07256    |            |       |  0.22

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:  666554 ave 666554 max 666554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666554
Ave neighs/atom = 166.638
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
67458.0557996151

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0