# 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 6.070152866840363*${_u_distance}
variable latticeconst_converted equal 6.070152866840363*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.07015286684036
Lattice spacing in x,y,z = 6.07015 6.07015 6.07015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000944853 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

kim_interactions Sr
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Sr__MO_497591319122_004
pair_coeff * * Sr 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 223665.440515879    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 223665.440515879*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 223665.440515879 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 20.5961
  ghost atom cutoff = 20.5961
  binsize = 10.298, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5961
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6750.2077   -6750.2077   -6922.4167   -6922.4167       333.15       333.15    223665.44    223665.44    822.38757    822.38757 
    1000   -6556.1518   -6556.1518   -6730.0848   -6730.0848    336.48509    336.48509    229466.25    229466.25    20.690278    20.690278 
Loop time of 124.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.543 hours/ns, 8.042 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.87     | 122.87     | 122.87     |   0.0 | 98.80
Neigh   | 0.8838     | 0.8838     | 0.8838     |   0.0 |  0.71
Comm    | 0.19397    | 0.19397    | 0.19397    |   0.0 |  0.16
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.35122    | 0.35122    | 0.35122    |   0.0 |  0.28
Other   |            | 0.05746    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54437e+06 ave 2.54437e+06 max 2.54437e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544374
Ave neighs/atom = 636.093
Neighbor list builds = 7
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6556.1518   -6556.1518   -6730.0848   -6730.0848    336.48509    336.48509    229466.25    229466.25    20.690278    20.690278 
    2000   -6564.9798   -6564.9798   -6741.0878   -6741.0878    340.69286    340.69286    229557.44    229557.44   -147.08184   -147.08184 
Loop time of 144.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.217 hours/ns, 6.907 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.94     | 142.94     | 142.94     |   0.0 | 98.73
Neigh   | 1.1465     | 1.1465     | 1.1465     |   0.0 |  0.79
Comm    | 0.18695    | 0.18695    | 0.18695    |   0.0 |  0.13
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.46434    | 0.46434    | 0.46434    |   0.0 |  0.32
Other   |            | 0.04372    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54146e+06 ave 2.54146e+06 max 2.54146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2541460
Ave neighs/atom = 635.365
Neighbor list builds = 7
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6564.9798   -6564.9798   -6741.0878   -6741.0878    340.69286    340.69286    229557.44    229557.44   -147.08184   -147.08184 
    3000   -6573.4858   -6573.4858   -6749.6833   -6749.6833    340.86612    340.86612    229135.34    229135.34   -18.490976   -18.490976 
Loop time of 120.326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.718 ns/day, 33.424 hours/ns, 8.311 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.8      | 118.8      | 118.8      |   0.0 | 98.73
Neigh   | 1.0077     | 1.0077     | 1.0077     |   0.0 |  0.84
Comm    | 0.15215    | 0.15215    | 0.15215    |   0.0 |  0.13
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.33319    | 0.33319    | 0.33319    |   0.0 |  0.28
Other   |            | 0.03097    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54356e+06 ave 2.54356e+06 max 2.54356e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2543560
Ave neighs/atom = 635.89
Neighbor list builds = 6
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6573.4858   -6573.4858   -6749.6833   -6749.6833    340.86612    340.86612    229135.34    229135.34   -18.490976   -18.490976 
    4000   -6581.6077   -6581.6077   -6747.7156   -6747.7156    321.34692    321.34692    228764.92    228764.92    135.33011    135.33011 
Loop time of 125.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.977 hours/ns, 7.942 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.32     | 124.32     | 124.32     |   0.0 | 98.73
Neigh   | 1.0978     | 1.0978     | 1.0978     |   0.0 |  0.87
Comm    | 0.19915    | 0.19915    | 0.19915    |   0.0 |  0.16
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.25671    | 0.25671    | 0.25671    |   0.0 |  0.20
Other   |            | 0.04387    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54463e+06 ave 2.54463e+06 max 2.54463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544630
Ave neighs/atom = 636.158
Neighbor list builds = 6
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6581.6077   -6581.6077   -6747.7156   -6747.7156    321.34692    321.34692    228764.92    228764.92    135.33011    135.33011 
    5000   -6566.4765   -6566.4765   -6739.5738   -6739.5738    334.86849    334.86849    229428.18    229428.18   -66.964165   -66.964165 
Loop time of 113.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.402 hours/ns, 8.846 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.49     | 111.49     | 111.49     |   0.0 | 98.63
Neigh   | 0.96357    | 0.96357    | 0.96357    |   0.0 |  0.85
Comm    | 0.18334    | 0.18334    | 0.18334    |   0.0 |  0.16
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.33167    | 0.33167    | 0.33167    |   0.0 |  0.29
Other   |            | 0.07465    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54405e+06 ave 2.54405e+06 max 2.54405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544054
Ave neighs/atom = 636.014
Neighbor list builds = 6
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 = 340.301749537186, Press = 9.20941289442213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6566.4765   -6566.4765   -6739.5738   -6739.5738    334.86849    334.86849    229428.18    229428.18   -66.964165   -66.964165 
    6000   -6579.1406   -6579.1406   -6744.7729   -6744.7729    320.42702    320.42702    229309.06    229309.06   -109.65935   -109.65935 
Loop time of 106.672 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.631 hours/ns, 9.375 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.24     | 105.24     | 105.24     |   0.0 | 98.66
Neigh   | 0.94565    | 0.94565    | 0.94565    |   0.0 |  0.89
Comm    | 0.1743     | 0.1743     | 0.1743     |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28169    | 0.28169    | 0.28169    |   0.0 |  0.26
Other   |            | 0.03224    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54606e+06 ave 2.54606e+06 max 2.54606e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546060
Ave neighs/atom = 636.515
Neighbor list builds = 6
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 = 333.016983930406, Press = -7.61117764860952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6579.1406   -6579.1406   -6744.7729   -6744.7729    320.42702    320.42702    229309.06    229309.06   -109.65935   -109.65935 
    7000   -6563.2231   -6563.2231   -6742.2658   -6742.2658    346.37038    346.37038    228803.31    228803.31    241.65186    241.65186 
Loop time of 117.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.759 hours/ns, 8.479 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.54     | 116.54     | 116.54     |   0.0 | 98.82
Neigh   | 0.90213    | 0.90213    | 0.90213    |   0.0 |  0.76
Comm    | 0.15361    | 0.15361    | 0.15361    |   0.0 |  0.13
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.27587    | 0.27587    | 0.27587    |   0.0 |  0.23
Other   |            | 0.06156    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54538e+06 ave 2.54538e+06 max 2.54538e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545376
Ave neighs/atom = 636.344
Neighbor list builds = 7
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 = 333.161794850228, Press = -4.95527050243531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6563.2231   -6563.2231   -6742.2658   -6742.2658    346.37038    346.37038    228803.31    228803.31    241.65186    241.65186 
    8000   -6574.4701   -6574.4701   -6746.8306   -6746.8306    333.44313    333.44313       228832       228832    132.40717    132.40717 
Loop time of 110.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.574 hours/ns, 9.085 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.77     | 108.77     | 108.77     |   0.0 | 98.82
Neigh   | 0.84028    | 0.84028    | 0.84028    |   0.0 |  0.76
Comm    | 0.13321    | 0.13321    | 0.13321    |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29311    | 0.29311    | 0.29311    |   0.0 |  0.27
Other   |            | 0.03034    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54849e+06 ave 2.54849e+06 max 2.54849e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548492
Ave neighs/atom = 637.123
Neighbor list builds = 7
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 = 333.371272322683, Press = 3.97149523147412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6574.4701   -6574.4701   -6746.8306   -6746.8306    333.44313    333.44313       228832       228832    132.40717    132.40717 
    9000   -6572.7381   -6572.7381   -6741.6225   -6741.6225    326.71839    326.71839     229520.5     229520.5   -163.40242   -163.40242 
Loop time of 120.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.495 hours/ns, 8.293 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.19     | 119.19     | 119.19     |   0.0 | 98.84
Neigh   | 0.87149    | 0.87149    | 0.87149    |   0.0 |  0.72
Comm    | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.345      | 0.345      | 0.345      |   0.0 |  0.29
Other   |            | 0.0313     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54672e+06 ave 2.54672e+06 max 2.54672e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546716
Ave neighs/atom = 636.679
Neighbor list builds = 6
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 = 333.467535023095, Press = -0.265476424879252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6572.7381   -6572.7381   -6741.6225   -6741.6225    326.71839    326.71839     229520.5     229520.5   -163.40242   -163.40242 
   10000   -6575.2946   -6575.2946   -6745.6522   -6745.6522    329.56827    329.56827    229021.72    229021.72    47.509614    47.509614 
Loop time of 111.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.848 hours/ns, 9.005 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.66     | 109.66     | 109.66     |   0.0 | 98.74
Neigh   | 0.89133    | 0.89133    | 0.89133    |   0.0 |  0.80
Comm    | 0.20473    | 0.20473    | 0.20473    |   0.0 |  0.18
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.26655    | 0.26655    | 0.26655    |   0.0 |  0.24
Other   |            | 0.03561    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54229e+06 ave 2.54229e+06 max 2.54229e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2542288
Ave neighs/atom = 635.572
Neighbor list builds = 6
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 = 333.472344612504, Press = -1.2695096662972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6575.2946   -6575.2946   -6745.6522   -6745.6522    329.56827    329.56827    229021.72    229021.72    47.509614    47.509614 
   11000   -6569.1766   -6569.1766   -6743.1411   -6743.1411    336.54599    336.54599    229062.76    229062.76    72.838356    72.838356 
Loop time of 112.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.131 hours/ns, 8.923 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.91     | 110.91     | 110.91     |   0.0 | 98.97
Neigh   | 0.70767    | 0.70767    | 0.70767    |   0.0 |  0.63
Comm    | 0.14768    | 0.14768    | 0.14768    |   0.0 |  0.13
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.252      | 0.252      | 0.252      |   0.0 |  0.22
Other   |            | 0.04877    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54353e+06 ave 2.54353e+06 max 2.54353e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2543530
Ave neighs/atom = 635.883
Neighbor list builds = 6
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 = 333.5600099682, Press = -0.0969431432742272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6569.1766   -6569.1766   -6743.1411   -6743.1411    336.54599    336.54599    229062.76    229062.76    72.838356    72.838356 
   12000   -6566.9565   -6566.9565   -6739.2879   -6739.2879    333.38666    333.38666    229377.32    229377.32   -49.119883   -49.119883 
Loop time of 124.618 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.616 hours/ns, 8.025 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.27     | 123.27     | 123.27     |   0.0 | 98.92
Neigh   | 0.84629    | 0.84629    | 0.84629    |   0.0 |  0.68
Comm    | 0.15102    | 0.15102    | 0.15102    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2951     | 0.2951     | 0.2951     |   0.0 |  0.24
Other   |            | 0.05679    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54456e+06 ave 2.54456e+06 max 2.54456e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544556
Ave neighs/atom = 636.139
Neighbor list builds = 6
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 = 333.546396529884, Press = 0.546042634838754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6566.9565   -6566.9565   -6739.2879   -6739.2879    333.38666    333.38666    229377.32    229377.32   -49.119883   -49.119883 
   13000   -6573.9326   -6573.9326   -6743.9477   -6743.9477    328.90572    328.90572    229592.85    229592.85   -223.59316   -223.59316 
Loop time of 121.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.663 hours/ns, 8.252 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.43     | 119.43     | 119.43     |   0.0 | 98.55
Neigh   | 1.1822     | 1.1822     | 1.1822     |   0.0 |  0.98
Comm    | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.13
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37523    | 0.37523    | 0.37523    |   0.0 |  0.31
Other   |            | 0.0484     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54482e+06 ave 2.54482e+06 max 2.54482e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544818
Ave neighs/atom = 636.205
Neighbor list builds = 6
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 = 333.400080578434, Press = -1.18279007928799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6573.9326   -6573.9326   -6743.9477   -6743.9477    328.90572    328.90572    229592.85    229592.85   -223.59316   -223.59316 
   14000   -6571.7715   -6571.7715   -6743.1269   -6743.1269    331.49878    331.49878    228803.47    228803.47    181.53566    181.53566 
Loop time of 113.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.473 hours/ns, 8.826 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.87     | 111.87     | 111.87     |   0.0 | 98.73
Neigh   | 0.96117    | 0.96117    | 0.96117    |   0.0 |  0.85
Comm    | 0.15274    | 0.15274    | 0.15274    |   0.0 |  0.13
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.29176    | 0.29176    | 0.29176    |   0.0 |  0.26
Other   |            | 0.03067    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54626e+06 ave 2.54626e+06 max 2.54626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546262
Ave neighs/atom = 636.566
Neighbor list builds = 7
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 = 333.403812053115, Press = -0.944385638104893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6571.7715   -6571.7715   -6743.1269   -6743.1269    331.49878    331.49878    228803.47    228803.47    181.53566    181.53566 
   15000   -6574.3248   -6574.3248   -6744.4578   -6744.4578    329.13381    329.13381    228900.15    228900.15    111.61246    111.61246 
Loop time of 114.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.910 hours/ns, 8.705 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.17     | 113.17     | 113.17     |   0.0 | 98.51
Neigh   | 1.2137     | 1.2137     | 1.2137     |   0.0 |  1.06
Comm    | 0.16449    | 0.16449    | 0.16449    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28461    | 0.28461    | 0.28461    |   0.0 |  0.25
Other   |            | 0.04339    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54787e+06 ave 2.54787e+06 max 2.54787e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547874
Ave neighs/atom = 636.968
Neighbor list builds = 7
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 = 333.264298513598, Press = 0.655004854896409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6574.3248   -6574.3248   -6744.4578   -6744.4578    329.13381    329.13381    228900.15    228900.15    111.61246    111.61246 
   16000   -6569.5252   -6569.5252    -6741.884    -6741.884    333.43976    333.43976    229408.43    229408.43   -93.717282   -93.717282 
Loop time of 114.724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.868 hours/ns, 8.717 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.24     | 113.24     | 113.24     |   0.0 | 98.71
Neigh   | 1.0163     | 1.0163     | 1.0163     |   0.0 |  0.89
Comm    | 0.15247    | 0.15247    | 0.15247    |   0.0 |  0.13
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28105    | 0.28105    | 0.28105    |   0.0 |  0.24
Other   |            | 0.03075    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54528e+06 ave 2.54528e+06 max 2.54528e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545284
Ave neighs/atom = 636.321
Neighbor list builds = 6
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
229185.375760083

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0