# 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 4.05000014603138*${_u_distance}
variable latticeconst_converted equal 4.05000014603138*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000014603138
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 = 0.000490904 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_PunYamakovMishin_2013_AlCo__MO_678952612413_000
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 66430.1321858394    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1321858394/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1321858394/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1321858394/(1*1*${_u_distance})
variable      V0_metal equal 66430.1321858394/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1321858394*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1321858394 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 = 8.49954
  ghost atom cutoff = 8.49954
  binsize = 4.24977, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.49954
      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   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.132    66430.132    2602.7109    2602.7109 
    1000    -13108.13    -13108.13   -13281.728   -13281.728    335.83711    335.83711    67135.648    67135.648    1106.0376    1106.0376 
Loop time of 33.0878 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.611 ns/day, 9.191 hours/ns, 30.223 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.474     | 32.474     | 32.474     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13358    | 0.13358    | 0.13358    |   0.0 |  0.40
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.43854    | 0.43854    | 0.43854    |   0.0 |  1.33
Other   |            | 0.04165    |            |       |  0.13

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    -13108.13    -13108.13   -13281.728   -13281.728    335.83711    335.83711    67135.648    67135.648    1106.0376    1106.0376 
    2000    -13118.16    -13118.16   -13278.831   -13278.831    310.82775    310.82775    67200.268    67200.268   -31.191789   -31.191789 
Loop time of 33.7589 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.377 hours/ns, 29.622 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.022     | 33.022     | 33.022     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11406    | 0.11406    | 0.11406    |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49905    | 0.49905    | 0.49905    |   0.0 |  1.48
Other   |            | 0.1235     |            |       |  0.37

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:  585796 ave 585796 max 585796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585796
Ave neighs/atom = 146.449
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    -13118.16    -13118.16   -13278.831   -13278.831    310.82775    310.82775    67200.268    67200.268   -31.191789   -31.191789 
    3000   -13117.489   -13117.489   -13277.609   -13277.609    309.76283    309.76283    67248.577    67248.577   -426.85074   -426.85074 
Loop time of 33.3076 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.594 ns/day, 9.252 hours/ns, 30.023 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.831     | 32.831     | 32.831     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094696   | 0.094696   | 0.094696   |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33995    | 0.33995    | 0.33995    |   0.0 |  1.02
Other   |            | 0.04168    |            |       |  0.13

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:  586182 ave 586182 max 586182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586182
Ave neighs/atom = 146.546
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   -13117.489   -13117.489   -13277.609   -13277.609    309.76283    309.76283    67248.577    67248.577   -426.85074   -426.85074 
    4000   -13113.311   -13113.311   -13278.171   -13278.171    318.93471    318.93471     67255.26     67255.26   -462.41949   -462.41949 
Loop time of 30.7579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.809 ns/day, 8.544 hours/ns, 32.512 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.175     | 30.175     | 30.175     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15377    | 0.15377    | 0.15377    |   0.0 |  0.50
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.38739    | 0.38739    | 0.38739    |   0.0 |  1.26
Other   |            | 0.04159    |            |       |  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:  585114 ave 585114 max 585114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585114
Ave neighs/atom = 146.279
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -13113.311   -13113.311   -13278.171   -13278.171    318.93471    318.93471     67255.26     67255.26   -462.41949   -462.41949 
    5000    -13119.17    -13119.17   -13280.312   -13280.312    311.74114    311.74114    67240.674    67240.674   -493.68602   -493.68602 
Loop time of 31.8879 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.709 ns/day, 8.858 hours/ns, 31.360 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.369     | 31.369     | 31.369     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1344     | 0.1344     | 0.1344     |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28826    | 0.28826    | 0.28826    |   0.0 |  0.90
Other   |            | 0.09616    |            |       |  0.30

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:  585326 ave 585326 max 585326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585326
Ave neighs/atom = 146.332
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 = 310.525816742367, Press = -23.6246889317616
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    -13119.17    -13119.17   -13280.312   -13280.312    311.74114    311.74114    67240.674    67240.674   -493.68602   -493.68602 
    6000   -13113.693   -13113.693    -13279.89    -13279.89    321.51997    321.51997    67284.544    67284.544   -872.08878   -872.08878 
Loop time of 30.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.827 ns/day, 8.491 hours/ns, 32.716 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    | 29.968     | 29.968     | 29.968     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085781   | 0.085781   | 0.085781   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48601    | 0.48601    | 0.48601    |   0.0 |  1.59
Other   |            | 0.02593    |            |       |  0.08

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:  585470 ave 585470 max 585470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585470
Ave neighs/atom = 146.368
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.775493883285, Press = 12.4563848216764
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   -13113.693   -13113.693    -13279.89    -13279.89    321.51997    321.51997    67284.544    67284.544   -872.08878   -872.08878 
    7000   -13119.884   -13119.884   -13281.669   -13281.669    312.98409    312.98409    67227.449    67227.449   -393.72865   -393.72865 
Loop time of 29.8914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.890 ns/day, 8.303 hours/ns, 33.454 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.461     | 29.461     | 29.461     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11408    | 0.11408    | 0.11408    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27419    | 0.27419    | 0.27419    |   0.0 |  0.92
Other   |            | 0.0418     |            |       |  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:  584978 ave 584978 max 584978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584978
Ave neighs/atom = 146.244
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 = 313.134434763759, Press = 20.0119977130782
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   -13119.884   -13119.884   -13281.669   -13281.669    312.98409    312.98409    67227.449    67227.449   -393.72865   -393.72865 
    8000   -13109.952   -13109.952   -13274.845   -13274.845    318.99612    318.99612    67182.949    67182.949    545.43079    545.43079 
Loop time of 27.2917 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.166 ns/day, 7.581 hours/ns, 36.641 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.825     | 26.825     | 26.825     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15328    | 0.15328    | 0.15328    |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27108    | 0.27108    | 0.27108    |   0.0 |  0.99
Other   |            | 0.04191    |            |       |  0.15

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:  585438 ave 585438 max 585438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585438
Ave neighs/atom = 146.359
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 = 313.447500703067, Press = 9.17061572464073
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   -13109.952   -13109.952   -13274.845   -13274.845    318.99612    318.99612    67182.949    67182.949    545.43079    545.43079 
    9000   -13118.718   -13118.718   -13279.551   -13279.551     311.1413     311.1413      67163.9      67163.9    475.35147    475.35147 
Loop time of 28.4235 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.895 hours/ns, 35.182 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    | 27.813     | 27.813     | 27.813     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1357     | 0.1357     | 0.1357     |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41361    | 0.41361    | 0.41361    |   0.0 |  1.46
Other   |            | 0.06156    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  586960 ave 586960 max 586960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586960
Ave neighs/atom = 146.74
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 = 313.540338835337, Press = 0.846121356586529
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   -13118.718   -13118.718   -13279.551   -13279.551     311.1413     311.1413      67163.9      67163.9    475.35147    475.35147 
   10000   -13113.899   -13113.899   -13277.106   -13277.106    315.73529    315.73529    67205.235    67205.235    229.03316    229.03316 
Loop time of 27.5955 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.665 hours/ns, 36.238 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.988     | 26.988     | 26.988     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12356    | 0.12356    | 0.12356    |   0.0 |  0.45
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42232    | 0.42232    | 0.42232    |   0.0 |  1.53
Other   |            | 0.06172    |            |       |  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:  586636 ave 586636 max 586636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586636
Ave neighs/atom = 146.659
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 = 313.61817125247, Press = -0.266033208798156
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   -13113.899   -13113.899   -13277.106   -13277.106    315.73529    315.73529    67205.235    67205.235    229.03316    229.03316 
   11000   -13118.701   -13118.701   -13279.033   -13279.033    310.17416    310.17416    67208.968    67208.968   -54.601164   -54.601164 
Loop time of 27.9331 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.093 ns/day, 7.759 hours/ns, 35.800 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.526     | 27.526     | 27.526     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11337    | 0.11337    | 0.11337    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27204    | 0.27204    | 0.27204    |   0.0 |  0.97
Other   |            | 0.02142    |            |       |  0.08

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:  585900 ave 585900 max 585900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585900
Ave neighs/atom = 146.475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.556304395007, Press = 0.783191501161223
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   -13118.701   -13118.701   -13279.033   -13279.033    310.17416    310.17416    67208.968    67208.968   -54.601164   -54.601164 
   12000   -13112.898   -13112.898   -13276.802   -13276.802    317.08287    317.08287    67209.517    67209.517    169.73907    169.73907 
Loop time of 27.0518 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.475     | 26.475     | 26.475     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07325    | 0.07325    | 0.07325    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40202    | 0.40202    | 0.40202    |   0.0 |  1.49
Other   |            | 0.1018     |            |       |  0.38

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:  585804 ave 585804 max 585804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585804
Ave neighs/atom = 146.451
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 = 313.492427913505, Press = 0.425974679582625
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 
   12000   -13112.898   -13112.898   -13276.802   -13276.802    317.08287    317.08287    67209.517    67209.517    169.73907    169.73907 
   13000   -13119.654   -13119.654    -13281.49    -13281.49    313.08208    313.08208    67142.384    67142.384    649.97382    649.97382 
Loop time of 22.0185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.924 ns/day, 6.116 hours/ns, 45.416 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.652     | 21.652     | 21.652     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093392   | 0.093392   | 0.093392   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25183    | 0.25183    | 0.25183    |   0.0 |  1.14
Other   |            | 0.02123    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  586178 ave 586178 max 586178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586178
Ave neighs/atom = 146.544
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 = 313.444518927943, Press = -0.72007019173302
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 
   13000   -13119.654   -13119.654    -13281.49    -13281.49    313.08208    313.08208    67142.384    67142.384    649.97382    649.97382 
   14000   -13116.555   -13116.555   -13276.739   -13276.739    309.88744    309.88744    67105.228    67105.228    1337.6369    1337.6369 
Loop time of 23.1043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.740 ns/day, 6.418 hours/ns, 43.282 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.736     | 22.736     | 22.736     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073529   | 0.073529   | 0.073529   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2729     | 0.2729     | 0.2729     |   0.0 |  1.18
Other   |            | 0.0215     |            |       |  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:  586438 ave 586438 max 586438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586438
Ave neighs/atom = 146.609
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 = 313.171618998102, Press = -3.06752150476266
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 
   14000   -13116.555   -13116.555   -13276.739   -13276.739    309.88744    309.88744    67105.228    67105.228    1337.6369    1337.6369 
   15000   -13120.257   -13120.257   -13282.571   -13282.571    314.00724    314.00724    67169.665    67169.665    285.76088    285.76088 
Loop time of 20.3038 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.255 ns/day, 5.640 hours/ns, 49.252 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.915     | 19.915     | 19.915     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073532   | 0.073532   | 0.073532   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27324    | 0.27324    | 0.27324    |   0.0 |  1.35
Other   |            | 0.04172    |            |       |  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:  587330 ave 587330 max 587330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 587330
Ave neighs/atom = 146.833
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 = 313.134074246856, Press = -4.10771070109167
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 
   15000   -13120.257   -13120.257   -13282.571   -13282.571    314.00724    314.00724    67169.665    67169.665    285.76088    285.76088 
   16000   -13113.466   -13113.466   -13274.886   -13274.886    312.27869    312.27869    67252.681    67252.681   -345.14469   -345.14469 
Loop time of 18.9396 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.562 ns/day, 5.261 hours/ns, 52.799 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.511     | 18.511     | 18.511     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11425    | 0.11425    | 0.11425    |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29259    | 0.29259    | 0.29259    |   0.0 |  1.54
Other   |            | 0.02139    |            |       |  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:  586512 ave 586512 max 586512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 586512
Ave neighs/atom = 146.628
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930245898579, Press = -3.31027085024351
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 
   16000   -13113.466   -13113.466   -13274.886   -13274.886    312.27869    312.27869    67252.681    67252.681   -345.14469   -345.14469 
   17000   -13116.699   -13116.699   -13279.749   -13279.749    315.43155    315.43155    67301.034    67301.034   -1171.5491   -1171.5491 
Loop time of 21.1648 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.082 ns/day, 5.879 hours/ns, 47.248 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.71      | 20.71      | 20.71      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095349   | 0.095349   | 0.095349   |   0.0 |  0.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33666    | 0.33666    | 0.33666    |   0.0 |  1.59
Other   |            | 0.02256    |            |       |  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:  585998 ave 585998 max 585998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 585998
Ave neighs/atom = 146.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.931974344468, Press = -1.6689533714995
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 
   17000   -13116.699   -13116.699   -13279.749   -13279.749    315.43155    315.43155    67301.034    67301.034   -1171.5491   -1171.5491 
   18000   -13113.507   -13113.507   -13280.339   -13280.339     322.7476     322.7476    67307.935    67307.935   -1220.7473   -1220.7473 
Loop time of 20.6594 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.404 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.208     | 20.208     | 20.208     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1951     | 0.1951     | 0.1951     |   0.0 |  0.94
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23493    | 0.23493    | 0.23493    |   0.0 |  1.14
Other   |            | 0.02185    |            |       |  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:  584842 ave 584842 max 584842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 584842
Ave neighs/atom = 146.21
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
67211.1025317839

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0