# 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 6.083469396829612*${_u_distance}
variable latticeconst_converted equal 6.083469396829612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.08346939682961
Lattice spacing in x,y,z = 6.08347 6.08347 6.08347
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00103903 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_1959MedCutoff_Sr__MO_964297938209_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 225140.684924316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 225140.684924316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 225140.684924316 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 = 17.4319
  ghost atom cutoff = 17.4319
  binsize = 8.71595, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 17.4319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -6697.234    -6697.234   -6838.4284   -6838.4284       273.15       273.15    225140.68    225140.68     669.8581     669.8581 
    1000   -6540.2745   -6540.2745   -6681.9971   -6681.9971    274.17198    274.17198    230227.51    230227.51   -277.18417   -277.18417 
Loop time of 70.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.684 hours/ns, 14.112 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.935     | 69.935     | 69.935     |   0.0 | 98.69
Neigh   | 0.46955    | 0.46955    | 0.46955    |   0.0 |  0.66
Comm    | 0.1128     | 0.1128     | 0.1128     |   0.0 |  0.16
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.31522    | 0.31522    | 0.31522    |   0.0 |  0.44
Other   |            | 0.0291     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50944e+06 ave 1.50944e+06 max 1.50944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509438
Ave neighs/atom = 377.36
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6540.2745   -6540.2745   -6681.9971   -6681.9971    274.17198    274.17198    230227.51    230227.51   -277.18417   -277.18417 
    2000   -6546.6903   -6546.6903   -6692.1106   -6692.1106    281.32545    281.32545    229403.68    229403.68    22.478051    22.478051 
Loop time of 70.3933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.554 hours/ns, 14.206 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.465     | 69.465     | 69.465     |   0.0 | 98.68
Neigh   | 0.43816    | 0.43816    | 0.43816    |   0.0 |  0.62
Comm    | 0.18424    | 0.18424    | 0.18424    |   0.0 |  0.26
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.2635     | 0.2635     | 0.2635     |   0.0 |  0.37
Other   |            | 0.04187    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5124e+06 ave 1.5124e+06 max 1.5124e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512400
Ave neighs/atom = 378.1
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6546.6903   -6546.6903   -6692.1106   -6692.1106    281.32545    281.32545    229403.68    229403.68    22.478051    22.478051 
    3000   -6553.7568   -6553.7568   -6698.3244   -6698.3244    279.67571    279.67571    229445.82    229445.82   -48.493505   -48.493505 
Loop time of 67.1696 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.658 hours/ns, 14.888 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.378     | 66.378     | 66.378     |   0.0 | 98.82
Neigh   | 0.35799    | 0.35799    | 0.35799    |   0.0 |  0.53
Comm    | 0.12264    | 0.12264    | 0.12264    |   0.0 |  0.18
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.27486    | 0.27486    | 0.27486    |   0.0 |  0.41
Other   |            | 0.0357     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51179e+06 ave 1.51179e+06 max 1.51179e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511788
Ave neighs/atom = 377.947
Neighbor list builds = 5
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6553.7568   -6553.7568   -6698.3244   -6698.3244    279.67571    279.67571    229445.82    229445.82   -48.493505   -48.493505 
    4000   -6560.3339   -6560.3339   -6696.4534   -6696.4534     263.3323     263.3323    229184.89    229184.89    44.326615    44.326615 
Loop time of 87.4041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.279 hours/ns, 11.441 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.45      | 86.45      | 86.45      |   0.0 | 98.91
Neigh   | 0.45484    | 0.45484    | 0.45484    |   0.0 |  0.52
Comm    | 0.15773    | 0.15773    | 0.15773    |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31196    | 0.31196    | 0.31196    |   0.0 |  0.36
Other   |            | 0.02969    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51107e+06 ave 1.51107e+06 max 1.51107e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511068
Ave neighs/atom = 377.767
Neighbor list builds = 5
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6560.3339   -6560.3339   -6696.4534   -6696.4534     263.3323     263.3323    229184.89    229184.89    44.326615    44.326615 
    5000   -6546.8247   -6546.8247   -6689.8888   -6689.8888    276.76714    276.76714    229305.82    229305.82    100.23471    100.23471 
Loop time of 104.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.96     | 102.96     | 102.96     |   0.0 | 98.67
Neigh   | 0.48666    | 0.48666    | 0.48666    |   0.0 |  0.47
Comm    | 0.25315    | 0.25315    | 0.25315    |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.60459    | 0.60459    | 0.60459    |   0.0 |  0.58
Other   |            | 0.04743    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50979e+06 ave 1.50979e+06 max 1.50979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509790
Ave neighs/atom = 377.447
Neighbor list builds = 5
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 = 280.804481082746, Press = -104.44547118837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6546.8247   -6546.8247   -6689.8888   -6689.8888    276.76714    276.76714    229305.82    229305.82    100.23471    100.23471 
    6000   -6558.5103   -6558.5103   -6694.4752   -6694.4752     263.0333     263.0333    229776.23    229776.23   -222.91983   -222.91983 
Loop time of 90.1379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.959 ns/day, 25.038 hours/ns, 11.094 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.888     | 88.888     | 88.888     |   0.0 | 98.61
Neigh   | 0.56932    | 0.56932    | 0.56932    |   0.0 |  0.63
Comm    | 0.16819    | 0.16819    | 0.16819    |   0.0 |  0.19
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.45697    | 0.45697    | 0.45697    |   0.0 |  0.51
Other   |            | 0.05509    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51166e+06 ave 1.51166e+06 max 1.51166e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511662
Ave neighs/atom = 377.916
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 = 273.111412943677, Press = 2.33534720079382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6558.5103   -6558.5103   -6694.4752   -6694.4752     263.0333     263.0333    229776.23    229776.23   -222.91983   -222.91983 
    7000   -6544.9427   -6544.9427   -6692.5024   -6692.5024    285.46426    285.46426    229064.58    229064.58    206.75161    206.75161 
Loop time of 104.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.907 hours/ns, 9.609 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.78     | 102.78     | 102.78     |   0.0 | 98.76
Neigh   | 0.52462    | 0.52462    | 0.52462    |   0.0 |  0.50
Comm    | 0.22991    | 0.22991    | 0.22991    |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45269    | 0.45269    | 0.45269    |   0.0 |  0.44
Other   |            | 0.08248    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51144e+06 ave 1.51144e+06 max 1.51144e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511438
Ave neighs/atom = 377.86
Neighbor list builds = 5
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 = 273.206737785602, Press = 0.232942688858635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6544.9427   -6544.9427   -6692.5024   -6692.5024    285.46426    285.46426    229064.58    229064.58    206.75161    206.75161 
    8000   -6554.3566   -6554.3566   -6694.9954   -6694.9954    272.07524    272.07524    229600.43    229600.43   -125.75079   -125.75079 
Loop time of 92.1993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.937 ns/day, 25.611 hours/ns, 10.846 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.977     | 90.977     | 90.977     |   0.0 | 98.67
Neigh   | 0.51713    | 0.51713    | 0.51713    |   0.0 |  0.56
Comm    | 0.18019    | 0.18019    | 0.18019    |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.44266    | 0.44266    | 0.44266    |   0.0 |  0.48
Other   |            | 0.082      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51298e+06 ave 1.51298e+06 max 1.51298e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512976
Ave neighs/atom = 378.244
Neighbor list builds = 5
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 = 273.338487039528, Press = -1.68666681766131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6554.3566   -6554.3566   -6694.9954   -6694.9954    272.07524    272.07524    229600.43    229600.43   -125.75079   -125.75079 
    9000   -6546.5439   -6546.5439   -6689.7023   -6689.7023     276.9495     276.9495    229476.21    229476.21    11.407486    11.407486 
Loop time of 95.6254 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.563 hours/ns, 10.457 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.606     | 94.606     | 94.606     |   0.0 | 98.93
Neigh   | 0.42113    | 0.42113    | 0.42113    |   0.0 |  0.44
Comm    | 0.17415    | 0.17415    | 0.17415    |   0.0 |  0.18
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.38197    | 0.38197    | 0.38197    |   0.0 |  0.40
Other   |            | 0.04194    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51179e+06 ave 1.51179e+06 max 1.51179e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511790
Ave neighs/atom = 377.947
Neighbor list builds = 5
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 = 273.575585917423, Press = 0.531261578479066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6546.5439   -6546.5439   -6689.7023   -6689.7023     276.9495     276.9495    229476.21    229476.21    11.407486    11.407486 
   10000   -6552.5635   -6552.5635   -6693.3736   -6693.3736    272.40672    272.40672    229208.31    229208.31    89.649688    89.649688 
Loop time of 88.0142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.448 hours/ns, 11.362 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.137     | 87.137     | 87.137     |   0.0 | 99.00
Neigh   | 0.37026    | 0.37026    | 0.37026    |   0.0 |  0.42
Comm    | 0.1339     | 0.1339     | 0.1339     |   0.0 |  0.15
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.34354    | 0.34354    | 0.34354    |   0.0 |  0.39
Other   |            | 0.02907    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51038e+06 ave 1.51038e+06 max 1.51038e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510380
Ave neighs/atom = 377.595
Neighbor list builds = 5
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 = 273.575524066205, Press = -0.756524949946992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6552.5635   -6552.5635   -6693.3736   -6693.3736    272.40672    272.40672    229208.31    229208.31    89.649688    89.649688 
   11000   -6548.3434   -6548.3434   -6693.3797   -6693.3797     280.5825     280.5825    229511.77    229511.77   -34.094202   -34.094202 
Loop time of 88.8781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.972 ns/day, 24.688 hours/ns, 11.251 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.732     | 87.732     | 87.732     |   0.0 | 98.71
Neigh   | 0.51668    | 0.51668    | 0.51668    |   0.0 |  0.58
Comm    | 0.13633    | 0.13633    | 0.13633    |   0.0 |  0.15
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.38382    | 0.38382    | 0.38382    |   0.0 |  0.43
Other   |            | 0.1095     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51196e+06 ave 1.51196e+06 max 1.51196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511964
Ave neighs/atom = 377.991
Neighbor list builds = 5
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 = 273.497399025841, Press = -0.189111682110184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6548.3434   -6548.3434   -6693.3797   -6693.3797     280.5825     280.5825    229511.77    229511.77   -34.094202   -34.094202 
   12000   -6547.4777   -6547.4777    -6689.795    -6689.795    275.32246    275.32246    229489.48    229489.48   -1.7791188   -1.7791188 
Loop time of 75.7648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.046 hours/ns, 13.199 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.884     | 74.884     | 74.884     |   0.0 | 98.84
Neigh   | 0.41362    | 0.41362    | 0.41362    |   0.0 |  0.55
Comm    | 0.12357    | 0.12357    | 0.12357    |   0.0 |  0.16
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.29665    | 0.29665    | 0.29665    |   0.0 |  0.39
Other   |            | 0.04734    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51178e+06 ave 1.51178e+06 max 1.51178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511780
Ave neighs/atom = 377.945
Neighbor list builds = 5
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 = 273.453493961567, Press = -0.0267982230289081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6547.4777   -6547.4777    -6689.795    -6689.795    275.32246    275.32246    229489.48    229489.48   -1.7791188   -1.7791188 
   13000   -6552.8236   -6552.8236   -6691.8834   -6691.8834    269.02071    269.02071    229392.41    229392.41    9.0215615    9.0215615 
Loop time of 71.2198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.783 hours/ns, 14.041 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.303     | 70.303     | 70.303     |   0.0 | 98.71
Neigh   | 0.4308     | 0.4308     | 0.4308     |   0.0 |  0.60
Comm    | 0.11627    | 0.11627    | 0.11627    |   0.0 |  0.16
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.31433    | 0.31433    | 0.31433    |   0.0 |  0.44
Other   |            | 0.05561    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51155e+06 ave 1.51155e+06 max 1.51155e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511554
Ave neighs/atom = 377.889
Neighbor list builds = 5
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 = 273.303163284339, Press = -0.305957429292585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6552.8236   -6552.8236   -6691.8834   -6691.8834    269.02071    269.02071    229392.41    229392.41    9.0215615    9.0215615 
   14000    -6554.265    -6554.265   -6695.4606   -6695.4606    273.15253    273.15253     229371.1     229371.1   -16.818621   -16.818621 
Loop time of 77.5456 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.114 ns/day, 21.540 hours/ns, 12.896 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.745     | 76.745     | 76.745     |   0.0 | 98.97
Neigh   | 0.27179    | 0.27179    | 0.27179    |   0.0 |  0.35
Comm    | 0.10959    | 0.10959    | 0.10959    |   0.0 |  0.14
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.38975    | 0.38975    | 0.38975    |   0.0 |  0.50
Other   |            | 0.02895    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51157e+06 ave 1.51157e+06 max 1.51157e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511574
Ave neighs/atom = 377.894
Neighbor list builds = 5
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 = 273.183303519187, Press = -0.360570498885071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -6554.265    -6554.265   -6695.4606   -6695.4606    273.15253    273.15253     229371.1     229371.1   -16.818621   -16.818621 
   15000   -6553.0163   -6553.0163   -6691.4024   -6691.4024    267.71725    267.71725    229384.14    229384.14    7.7253587    7.7253587 
Loop time of 75.6155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 21.004 hours/ns, 13.225 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.646     | 74.646     | 74.646     |   0.0 | 98.72
Neigh   | 0.37514    | 0.37514    | 0.37514    |   0.0 |  0.50
Comm    | 0.14616    | 0.14616    | 0.14616    |   0.0 |  0.19
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.4099     | 0.4099     | 0.4099     |   0.0 |  0.54
Other   |            | 0.03809    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51198e+06 ave 1.51198e+06 max 1.51198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511978
Ave neighs/atom = 377.995
Neighbor list builds = 5
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
229407.280760426

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0