# 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 4.097743973135948*${_u_distance}
variable latticeconst_converted equal 4.097743973135948*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09774397313595
Lattice spacing in x,y,z = 4.09774 4.09774 4.09774
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0011611 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68807.2911565472    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68807.2911565472*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68807.2911565472 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.98338
  ghost atom cutoff = 8.98338
  binsize = 4.49169, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.98338
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11150.102   -11150.102   -11291.296   -11291.296       273.15       273.15    68807.291    68807.291    2191.7639    2191.7639 
    1000   -10997.063   -10997.063    -11144.47    -11144.47    285.16815    285.16815    69448.583    69448.583    787.70631    787.70631 
Loop time of 31.2917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.761 ns/day, 8.692 hours/ns, 31.957 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    | 30.599     | 30.599     | 30.599     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19759    | 0.19759    | 0.19759    |   0.0 |  0.63
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.44219    | 0.44219    | 0.44219    |   0.0 |  1.41
Other   |            | 0.05294    |            |       |  0.17

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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10997.063   -10997.063    -11144.47    -11144.47    285.16815    285.16815    69448.583    69448.583    787.70631    787.70631 
    2000   -11010.662   -11010.662    -11149.34    -11149.34    268.28386    268.28386    69489.894    69489.894   -161.89713   -161.89713 
Loop time of 30.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.800 ns/day, 8.571 hours/ns, 32.410 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.219     | 30.219     | 30.219     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15569    | 0.15569    | 0.15569    |   0.0 |  0.50
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.42484    | 0.42484    | 0.42484    |   0.0 |  1.38
Other   |            | 0.05544    |            |       |  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:  705138 ave 705138 max 705138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705138
Ave neighs/atom = 176.285
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11010.662   -11010.662    -11149.34    -11149.34    268.28386    268.28386    69489.894    69489.894   -161.89713   -161.89713 
    3000   -11004.134   -11004.134   -11149.707   -11149.707    281.62007    281.62007    69568.324    69568.324   -1188.4973   -1188.4973 
Loop time of 31.6069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.734 ns/day, 8.780 hours/ns, 31.639 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.911     | 30.911     | 30.911     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17529    | 0.17529    | 0.17529    |   0.0 |  0.55
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.4548     | 0.4548     | 0.4548     |   0.0 |  1.44
Other   |            | 0.06615    |            |       |  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:  704912 ave 704912 max 704912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704912
Ave neighs/atom = 176.228
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11004.134   -11004.134   -11149.707   -11149.707    281.62007    281.62007    69568.324    69568.324   -1188.4973   -1188.4973 
    4000    -11005.38    -11005.38   -11148.262   -11148.262    276.41395    276.41395    69542.215    69542.215   -835.26832   -835.26832 
Loop time of 30.3585 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.846 ns/day, 8.433 hours/ns, 32.940 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.827     | 29.827     | 29.827     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097495   | 0.097495   | 0.097495   |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34316    | 0.34316    | 0.34316    |   0.0 |  1.13
Other   |            | 0.09109    |            |       |  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:  704768 ave 704768 max 704768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704768
Ave neighs/atom = 176.192
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11005.38    -11005.38   -11148.262   -11148.262    276.41395    276.41395    69542.215    69542.215   -835.26832   -835.26832 
    5000   -11008.448   -11008.448   -11147.806   -11147.806    269.59674    269.59674    69512.918    69512.918   -471.70846   -471.70846 
Loop time of 33.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.344 hours/ns, 29.728 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.912     | 32.912     | 32.912     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15098    | 0.15098    | 0.15098    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48967    | 0.48967    | 0.48967    |   0.0 |  1.46
Other   |            | 0.08507    |            |       |  0.25

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:  704886 ave 704886 max 704886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704886
Ave neighs/atom = 176.221
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 = 272.921061168222, Press = 148.029399410201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11008.448   -11008.448   -11147.806   -11147.806    269.59674    269.59674    69512.918    69512.918   -471.70846   -471.70846 
    6000   -11004.893   -11004.893    -11148.26    -11148.26     277.3527     277.3527    69486.878    69486.878   -21.283102   -21.283102 
Loop time of 30.9006 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.583 hours/ns, 32.362 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.078     | 30.078     | 30.078     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19006    | 0.19006    | 0.19006    |   0.0 |  0.62
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.53829    | 0.53829    | 0.53829    |   0.0 |  1.74
Other   |            | 0.09425    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704970 ave 704970 max 704970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704970
Ave neighs/atom = 176.243
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 = 272.583852117852, Press = 20.2991675963022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11004.893   -11004.893    -11148.26    -11148.26     277.3527     277.3527    69486.878    69486.878   -21.283102   -21.283102 
    7000   -11007.315   -11007.315   -11146.657   -11146.657    269.56582    269.56582    69468.514    69468.514    264.93725    264.93725 
Loop time of 27.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.118 ns/day, 7.697 hours/ns, 36.091 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.116     | 27.116     | 27.116     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1106     | 0.1106     | 0.1106     |   0.0 |  0.40
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.40152    | 0.40152    | 0.40152    |   0.0 |  1.45
Other   |            | 0.07978    |            |       |  0.29

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:  704924 ave 704924 max 704924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704924
Ave neighs/atom = 176.231
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 = 272.989513517114, Press = 10.5217068711357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11007.315   -11007.315   -11146.657   -11146.657    269.56582    269.56582    69468.514    69468.514    264.93725    264.93725 
    8000   -11008.763   -11008.763   -11146.697   -11146.697    266.84263    266.84263    69399.185    69399.185    1230.4591    1230.4591 
Loop time of 26.5184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.258 ns/day, 7.366 hours/ns, 37.710 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.936     | 25.936     | 25.936     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14879    | 0.14879    | 0.14879    |   0.0 |  0.56
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40636    | 0.40636    | 0.40636    |   0.0 |  1.53
Other   |            | 0.02743    |            |       |  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:  705018 ave 705018 max 705018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705018
Ave neighs/atom = 176.255
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 = 273.091287670297, Press = 7.72847413268427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11008.763   -11008.763   -11146.697   -11146.697    266.84263    266.84263    69399.185    69399.185    1230.4591    1230.4591 
    9000   -11004.783   -11004.783   -11147.948   -11147.948    276.96053    276.96053    69401.179    69401.179    1181.2057    1181.2057 
Loop time of 23.0022 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.756 ns/day, 6.389 hours/ns, 43.474 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.533     | 22.533     | 22.533     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084192   | 0.084192   | 0.084192   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31858    | 0.31858    | 0.31858    |   0.0 |  1.38
Other   |            | 0.06607    |            |       |  0.29

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:  705210 ave 705210 max 705210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705210
Ave neighs/atom = 176.303
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 = 273.030821416231, Press = -1.70801532894395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11004.783   -11004.783   -11147.948   -11147.948    276.96053    276.96053    69401.179    69401.179    1181.2057    1181.2057 
   10000   -11006.444   -11006.444   -11149.108   -11149.108    275.99402    275.99402    69484.998    69484.998   -51.411256   -51.411256 
Loop time of 25.5924 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.376 ns/day, 7.109 hours/ns, 39.074 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.121     | 25.121     | 25.121     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087944   | 0.087944   | 0.087944   |   0.0 |  0.34
Output  | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 |   0.0 |  0.00
Modify  | 0.3547     | 0.3547     | 0.3547     |   0.0 |  1.39
Other   |            | 0.02875    |            |       |  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:  705210 ave 705210 max 705210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705210
Ave neighs/atom = 176.303
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 = 273.274727379455, Press = -3.65779068235308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11006.444   -11006.444   -11149.108   -11149.108    275.99402    275.99402    69484.998    69484.998   -51.411256   -51.411256 
   11000   -11006.514   -11006.514    -11145.13    -11145.13    268.16147    268.16147    69507.126    69507.126   -232.96638   -232.96638 
Loop time of 33.752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.560 ns/day, 9.376 hours/ns, 29.628 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.971     | 32.971     | 32.971     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1121     | 0.1121     | 0.1121     |   0.0 |  0.33
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.55453    | 0.55453    | 0.55453    |   0.0 |  1.64
Other   |            | 0.1141     |            |       |  0.34

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:  704908 ave 704908 max 704908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704908
Ave neighs/atom = 176.227
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 = 273.295164713567, Press = 0.696133971079005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11006.514   -11006.514    -11145.13    -11145.13    268.16147    268.16147    69507.126    69507.126   -232.96638   -232.96638 
   12000   -11007.443   -11007.443   -11147.604   -11147.604    271.14977    271.14977    69492.029    69492.029   -84.740687   -84.740687 
Loop time of 22.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.892 ns/day, 6.167 hours/ns, 45.041 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.754     | 21.754     | 21.754     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14571    | 0.14571    | 0.14571    |   0.0 |  0.66
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27561    | 0.27561    | 0.27561    |   0.0 |  1.24
Other   |            | 0.0269     |            |       |  0.12

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:  704932 ave 704932 max 704932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704932
Ave neighs/atom = 176.233
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 = 273.023442946035, Press = 2.31265126592471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11007.443   -11007.443   -11147.604   -11147.604    271.14977    271.14977    69492.029    69492.029   -84.740687   -84.740687 
   13000   -11004.343   -11004.343   -11145.181   -11145.181    272.45922    272.45922    69489.657    69489.657      38.1266      38.1266 
Loop time of 27.7475 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.114 ns/day, 7.708 hours/ns, 36.039 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.071     | 27.071     | 27.071     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16441    | 0.16441    | 0.16441    |   0.0 |  0.59
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.45456    | 0.45456    | 0.45456    |   0.0 |  1.64
Other   |            | 0.0572     |            |       |  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:  704934 ave 704934 max 704934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704934
Ave neighs/atom = 176.233
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 = 272.993050100212, Press = 2.84783457453362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11004.343   -11004.343   -11145.181   -11145.181    272.45922    272.45922    69489.657    69489.657      38.1266      38.1266 
   14000    -11008.32    -11008.32   -11151.131   -11151.131    276.27807    276.27807    69448.024    69448.024    385.82006    385.82006 
Loop time of 20.9931 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.116 ns/day, 5.831 hours/ns, 47.635 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.523     | 20.523     | 20.523     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10323    | 0.10323    | 0.10323    |   0.0 |  0.49
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29729    | 0.29729    | 0.29729    |   0.0 |  1.42
Other   |            | 0.06911    |            |       |  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:  704982 ave 704982 max 704982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704982
Ave neighs/atom = 176.245
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 = 273.047036114278, Press = 2.82069843839145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -11008.32    -11008.32   -11151.131   -11151.131    276.27807    276.27807    69448.024    69448.024    385.82006    385.82006 
   15000   -10999.068   -10999.068    -11146.15    -11146.15    284.53938    284.53938    69429.918    69429.918    947.78314    947.78314 
Loop time of 22.671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.811 ns/day, 6.298 hours/ns, 44.109 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.185     | 22.185     | 22.185     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097361   | 0.097361   | 0.097361   |   0.0 |  0.43
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36225    | 0.36225    | 0.36225    |   0.0 |  1.60
Other   |            | 0.02685    |            |       |  0.12

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:  704980 ave 704980 max 704980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704980
Ave neighs/atom = 176.245
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
69485.3010723589

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0