# 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 4.070110480487348*${_u_distance}
variable latticeconst_converted equal 4.070110480487348*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07011048048735
Lattice spacing in x,y,z = 4.07011 4.07011 4.07011
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7011 40.7011 40.7011)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00037694 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_GrocholaRusso_2005_Au__MO_557267801129_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67424.6334437106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67424.6334437106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67424.6334437106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67424.6334437106/(1*1*${_u_distance})
variable      V0_metal equal 67424.6334437106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67424.6334437106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67424.6334437106 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15545.339   -15545.339   -15696.872   -15696.872       293.15       293.15    67424.633    67424.633    2400.4704    2400.4704 
    1000   -15378.005   -15378.005   -15535.942   -15535.942    305.53874    305.53874    67649.267    67649.267    703.88526    703.88526 
Loop time of 13.9098 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.211 ns/day, 3.864 hours/ns, 71.892 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.585     | 13.585     | 13.585     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089046   | 0.089046   | 0.089046   |   0.0 |  0.64
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.21643    | 0.21643    | 0.21643    |   0.0 |  1.56
Other   |            | 0.01925    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15378.005   -15378.005   -15535.942   -15535.942    305.53874    305.53874    67649.267    67649.267    703.88526    703.88526 
    2000   -15394.381   -15394.381   -15547.797   -15547.797    296.79273    296.79273    67617.795    67617.795    813.46547    813.46547 
Loop time of 16.6361 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.194 ns/day, 4.621 hours/ns, 60.110 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.258     | 16.258     | 16.258     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059501   | 0.059501   | 0.059501   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29857    | 0.29857    | 0.29857    |   0.0 |  1.79
Other   |            | 0.01983    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  375664 ave 375664 max 375664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375664
Ave neighs/atom = 93.916
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15394.381   -15394.381   -15547.797   -15547.797    296.79273    296.79273    67617.795    67617.795    813.46547    813.46547 
    3000   -15390.992   -15390.992   -15542.614   -15542.614    293.32252    293.32252    67672.301    67672.301   -601.72392   -601.72392 
Loop time of 17.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.064 ns/day, 4.739 hours/ns, 58.617 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.683     | 16.683     | 16.683     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079107   | 0.079107   | 0.079107   |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27822    | 0.27822    | 0.27822    |   0.0 |  1.63
Other   |            | 0.01972    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  373386 ave 373386 max 373386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373386
Ave neighs/atom = 93.3465
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15390.992   -15390.992   -15542.614   -15542.614    293.32252    293.32252    67672.301    67672.301   -601.72392   -601.72392 
    4000   -15389.259   -15389.259   -15543.252   -15543.252    297.91011    297.91011    67648.975    67648.975    130.40134    130.40134 
Loop time of 18.9575 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.558 ns/day, 5.266 hours/ns, 52.750 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    | 18.512     | 18.512     | 18.512     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039459   | 0.039459   | 0.039459   |   0.0 |  0.21
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33927    | 0.33927    | 0.33927    |   0.0 |  1.79
Other   |            | 0.06683    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  373928 ave 373928 max 373928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373928
Ave neighs/atom = 93.482
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15389.259   -15389.259   -15543.252   -15543.252    297.91011    297.91011    67648.975    67648.975    130.40134    130.40134 
    5000   -15391.127   -15391.127    -15543.85    -15543.85    295.45291    295.45291    67701.566    67701.566   -1323.4971   -1323.4971 
Loop time of 20.4663 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.222 ns/day, 5.685 hours/ns, 48.861 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.105     | 20.105     | 20.105     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060029   | 0.060029   | 0.060029   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26134    | 0.26134    | 0.26134    |   0.0 |  1.28
Other   |            | 0.03985    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  374252 ave 374252 max 374252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374252
Ave neighs/atom = 93.563
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 = 294.293075755658, Press = -26.2966028441973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15391.127   -15391.127    -15543.85    -15543.85    295.45291    295.45291    67701.566    67701.566   -1323.4971   -1323.4971 
    6000   -15391.054   -15391.054   -15542.816   -15542.816     293.5944     293.5944    67752.103    67752.103   -2710.8543   -2710.8543 
Loop time of 21.5468 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.010 ns/day, 5.985 hours/ns, 46.411 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    | 20.972     | 20.972     | 20.972     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11949    | 0.11949    | 0.11949    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39536    | 0.39536    | 0.39536    |   0.0 |  1.83
Other   |            | 0.06018    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  372998 ave 372998 max 372998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372998
Ave neighs/atom = 93.2495
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 = 293.485683928529, Press = 25.5352691221585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15391.054   -15391.054   -15542.816   -15542.816     293.5944     293.5944    67752.103    67752.103   -2710.8543   -2710.8543 
    7000    -15392.21    -15392.21   -15542.484   -15542.484    290.71446    290.71446    67664.449    67664.449   -416.03086   -416.03086 
Loop time of 20.5236 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.210 ns/day, 5.701 hours/ns, 48.724 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.039     | 20.039     | 20.039     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10872    | 0.10872    | 0.10872    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33548    | 0.33548    | 0.33548    |   0.0 |  1.63
Other   |            | 0.04006    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  372780 ave 372780 max 372780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372780
Ave neighs/atom = 93.195
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 = 293.128959841449, Press = 22.6160355544148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -15392.21    -15392.21   -15542.484   -15542.484    290.71446    290.71446    67664.449    67664.449   -416.03086   -416.03086 
    8000   -15390.968   -15390.968   -15541.598   -15541.598    291.40372    291.40372    67620.238    67620.238    936.55666    936.55666 
Loop time of 20.1562 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.287 ns/day, 5.599 hours/ns, 49.613 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.702     | 19.702     | 19.702     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079583   | 0.079583   | 0.079583   |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.325      | 0.325      | 0.325      |   0.0 |  1.61
Other   |            | 0.05007    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  374580 ave 374580 max 374580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374580
Ave neighs/atom = 93.645
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 = 293.480863584197, Press = 14.4906064986716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15390.968   -15390.968   -15541.598   -15541.598    291.40372    291.40372    67620.238    67620.238    936.55666    936.55666 
    9000   -15390.279   -15390.279   -15544.668   -15544.668     298.6752     298.6752    67608.107    67608.107    1137.0203    1137.0203 
Loop time of 20.7973 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.154 ns/day, 5.777 hours/ns, 48.083 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    | 20.434     | 20.434     | 20.434     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099264   | 0.099264   | 0.099264   |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24389    | 0.24389    | 0.24389    |   0.0 |  1.17
Other   |            | 0.01978    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  374916 ave 374916 max 374916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374916
Ave neighs/atom = 93.729
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 = 293.258419208609, Press = 3.68094856374914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15390.279   -15390.279   -15544.668   -15544.668     298.6752     298.6752    67608.107    67608.107    1137.0203    1137.0203 
   10000    -15386.44    -15386.44   -15541.298   -15541.298    299.58332    299.58332    67678.489    67678.489   -603.19197   -603.19197 
Loop time of 20.3497 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.246 ns/day, 5.653 hours/ns, 49.141 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    | 19.856     | 19.856     | 19.856     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080141   | 0.080141   | 0.080141   |   0.0 |  0.39
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.33321    | 0.33321    | 0.33321    |   0.0 |  1.64
Other   |            | 0.08004    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  374604 ave 374604 max 374604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374604
Ave neighs/atom = 93.651
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 = 293.254556112678, Press = 4.81270215199695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -15386.44    -15386.44   -15541.298   -15541.298    299.58332    299.58332    67678.489    67678.489   -603.19197   -603.19197 
   11000   -15388.005   -15388.005   -15541.317   -15541.317    296.59393    296.59393    67650.931    67650.931     232.5419     232.5419 
Loop time of 21.5373 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.012 ns/day, 5.983 hours/ns, 46.431 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.048     | 21.048     | 21.048     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07988    | 0.07988    | 0.07988    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38928    | 0.38928    | 0.38928    |   0.0 |  1.81
Other   |            | 0.01996    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  374310 ave 374310 max 374310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374310
Ave neighs/atom = 93.5775
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 = 293.23984079218, Press = 4.36149998974944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15388.005   -15388.005   -15541.317   -15541.317    296.59393    296.59393    67650.931    67650.931     232.5419     232.5419 
   12000   -15392.818   -15392.818   -15543.705   -15543.705    291.89996    291.89996    67647.463    67647.463    179.71875    179.71875 
Loop time of 20.2772 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.261 ns/day, 5.633 hours/ns, 49.317 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.754     | 19.754     | 19.754     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13959    | 0.13959    | 0.13959    |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36402    | 0.36402    | 0.36402    |   0.0 |  1.80
Other   |            | 0.01994    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  374182 ave 374182 max 374182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374182
Ave neighs/atom = 93.5455
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 = 293.39949764754, Press = 2.68343462764463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15392.818   -15392.818   -15543.705   -15543.705    291.89996    291.89996    67647.463    67647.463    179.71875    179.71875 
   13000   -15390.571   -15390.571    -15541.62    -15541.62    292.21618    292.21618    67724.173    67724.173     -1819.53     -1819.53 
Loop time of 20.3167 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.253 ns/day, 5.644 hours/ns, 49.220 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    | 19.847     | 19.847     | 19.847     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060065   | 0.060065   | 0.060065   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38967    | 0.38967    | 0.38967    |   0.0 |  1.92
Other   |            | 0.02003    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  373860 ave 373860 max 373860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373860
Ave neighs/atom = 93.465
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 = 293.20988553117, Press = 7.7118986177749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15390.571   -15390.571    -15541.62    -15541.62    292.21618    292.21618    67724.173    67724.173     -1819.53     -1819.53 
   14000   -15389.804   -15389.804   -15542.646   -15542.646    295.68348    295.68348    67671.506    67671.506   -427.48217   -427.48217 
Loop time of 19.8126 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.361 ns/day, 5.503 hours/ns, 50.473 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.308     | 19.308     | 19.308     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099629   | 0.099629   | 0.099629   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36468    | 0.36468    | 0.36468    |   0.0 |  1.84
Other   |            | 0.04008    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  373210 ave 373210 max 373210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373210
Ave neighs/atom = 93.3025
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 = 293.22493349797, Press = 4.20529310418087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15389.804   -15389.804   -15542.646   -15542.646    295.68348    295.68348    67671.506    67671.506   -427.48217   -427.48217 
   15000   -15393.046   -15393.046   -15543.264   -15543.264    290.60627    290.60627    67590.388    67590.388    1554.1408    1554.1408 
Loop time of 19.8698 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.348 ns/day, 5.519 hours/ns, 50.328 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.393     | 19.393     | 19.393     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099744   | 0.099744   | 0.099744   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33749    | 0.33749    | 0.33749    |   0.0 |  1.70
Other   |            | 0.03967    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  373982 ave 373982 max 373982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373982
Ave neighs/atom = 93.4955
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 = 293.299756708881, Press = 5.59307734290294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15393.046   -15393.046   -15543.264   -15543.264    290.60627    290.60627    67590.388    67590.388    1554.1408    1554.1408 
   16000   -15390.119   -15390.119   -15540.425   -15540.425    290.77618    290.77618    67603.733    67603.733    1446.2998    1446.2998 
Loop time of 18.8406 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.586 ns/day, 5.233 hours/ns, 53.077 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.282     | 18.282     | 18.282     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10963    | 0.10963    | 0.10963    |   0.0 |  0.58
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.39868    | 0.39868    | 0.39868    |   0.0 |  2.12
Other   |            | 0.04997    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  375032 ave 375032 max 375032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375032
Ave neighs/atom = 93.758
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 = 293.365626787344, Press = 1.9305283446094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15390.119   -15390.119   -15540.425   -15540.425    290.77618    290.77618    67603.733    67603.733    1446.2998    1446.2998 
   17000   -15393.761   -15393.761   -15543.312   -15543.312    289.31568    289.31568    67634.755    67634.755    451.59753    451.59753 
Loop time of 17.9 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.827 ns/day, 4.972 hours/ns, 55.866 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.485     | 17.485     | 17.485     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091748   | 0.091748   | 0.091748   |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28321    | 0.28321    | 0.28321    |   0.0 |  1.58
Other   |            | 0.03963    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  375292 ave 375292 max 375292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375292
Ave neighs/atom = 93.823
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
67653.7858732144

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0