# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.36352859139443*${_u_distance}
variable latticeconst_converted equal 5.36352859139443*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.36352859139443
Lattice spacing in x,y,z = 5.36353 5.36353 5.36353
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.6353 53.6353 53.6353)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447035 secs

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

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Sr
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 154294.981313303    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154294.981313303/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154294.981313303/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154294.981313303/(1*1*${_u_distance})
variable      V0_metal equal 154294.981313303/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154294.981313303*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154294.981313303 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 20.93 | 20.93 | 20.93 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4328.7291   -4328.7291   -4459.5852   -4459.5852       253.15       253.15    154294.98    154294.98    905.86734    905.86734 
    1000   -4180.1988   -4180.1988    -4314.429    -4314.429    259.67745    259.67745    158068.26    158068.26    32.538057    32.538057 
Loop time of 55.2386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.344 hours/ns, 18.103 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.276     | 54.276     | 54.276     |   0.0 | 98.26
Neigh   | 0.18452    | 0.18452    | 0.18452    |   0.0 |  0.33
Comm    | 0.30315    | 0.30315    | 0.30315    |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.40915    | 0.40915    | 0.40915    |   0.0 |  0.74
Other   |            | 0.06611    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76797e+06 ave 3.76797e+06 max 3.76797e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3767966
Ave neighs/atom = 941.991
Neighbor list builds = 1
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -4180.1988   -4180.1988    -4314.429    -4314.429    259.67745    259.67745    158068.26    158068.26    32.538057    32.538057 
    2000   -4196.7729   -4196.7729   -4323.5543   -4323.5543    245.26717    245.26717    157922.27    157922.27   -173.24808   -173.24808 
Loop time of 52.7595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.638 ns/day, 14.655 hours/ns, 18.954 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.033     | 52.033     | 52.033     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27221    | 0.27221    | 0.27221    |   0.0 |  0.52
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.39852    | 0.39852    | 0.39852    |   0.0 |  0.76
Other   |            | 0.056      |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76496e+06 ave 3.76496e+06 max 3.76496e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3764958
Ave neighs/atom = 941.24
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4196.7729   -4196.7729   -4323.5543   -4323.5543    245.26717    245.26717    157922.27    157922.27   -173.24808   -173.24808 
    3000   -4189.3808   -4189.3808   -4319.5508   -4319.5508    251.82263    251.82263     157940.3     157940.3    24.531044    24.531044 
Loop time of 54.8372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.576 ns/day, 15.233 hours/ns, 18.236 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.196     | 54.196     | 54.196     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29212    | 0.29212    | 0.29212    |   0.0 |  0.53
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.26286    | 0.26286    | 0.26286    |   0.0 |  0.48
Other   |            | 0.08619    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76726e+06 ave 3.76726e+06 max 3.76726e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3767264
Ave neighs/atom = 941.816
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -4189.3808   -4189.3808   -4319.5508   -4319.5508    251.82263    251.82263     157940.3     157940.3    24.531044    24.531044 
    4000   -4196.9341   -4196.9341   -4325.4563   -4325.4563    248.63508    248.63508    157951.88    157951.88   -329.20218   -329.20218 
Loop time of 54.0916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.597 ns/day, 15.025 hours/ns, 18.487 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.484     | 53.484     | 53.484     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24171    | 0.24171    | 0.24171    |   0.0 |  0.45
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.31968    | 0.31968    | 0.31968    |   0.0 |  0.59
Other   |            | 0.04624    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76681e+06 ave 3.76681e+06 max 3.76681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3766806
Ave neighs/atom = 941.702
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4196.9341   -4196.9341   -4325.4563   -4325.4563    248.63508    248.63508    157951.88    157951.88   -329.20218   -329.20218 
    5000   -4186.5543   -4186.5543   -4321.0509   -4321.0509    260.19285    260.19285    157881.47    157881.47    115.50203    115.50203 
Loop time of 48.3498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.787 ns/day, 13.431 hours/ns, 20.683 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.845     | 47.845     | 47.845     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22479    | 0.22479    | 0.22479    |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25326    | 0.25326    | 0.25326    |   0.0 |  0.52
Other   |            | 0.02643    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76691e+06 ave 3.76691e+06 max 3.76691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3766910
Ave neighs/atom = 941.727
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 = 256.208933493834, Press = 8.74716564496421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4186.5543   -4186.5543   -4321.0509   -4321.0509    260.19285    260.19285    157881.47    157881.47    115.50203    115.50203 
    6000   -4194.6577   -4194.6577   -4324.1707   -4324.1707    250.55185    250.55185     157960.4     157960.4   -265.68589   -265.68589 
Loop time of 49.2162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.756 ns/day, 13.671 hours/ns, 20.319 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.666     | 48.666     | 48.666     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22134    | 0.22134    | 0.22134    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28231    | 0.28231    | 0.28231    |   0.0 |  0.57
Other   |            | 0.04625    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76766e+06 ave 3.76766e+06 max 3.76766e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3767658
Ave neighs/atom = 941.914
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 = 253.388440223887, Press = 0.652954900872069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -4194.6577   -4194.6577   -4324.1707   -4324.1707    250.55185    250.55185     157960.4     157960.4   -265.68589   -265.68589 
    7000   -4193.7973   -4193.7973   -4324.4294   -4324.4294    252.71663    252.71663    157975.61    157975.61   -320.09097   -320.09097 
Loop time of 45.7446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.128     | 45.128     | 45.128     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23528    | 0.23528    | 0.23528    |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34677    | 0.34677    | 0.34677    |   0.0 |  0.76
Other   |            | 0.03457    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76633e+06 ave 3.76633e+06 max 3.76633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3766332
Ave neighs/atom = 941.583
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 = 253.409117354493, Press = -5.89033254216696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4193.7973   -4193.7973   -4324.4294   -4324.4294    252.71663    252.71663    157975.61    157975.61   -320.09097   -320.09097 
    8000   -4191.8913   -4191.8913   -4322.4609   -4322.4609    252.59571    252.59571    157718.58    157718.58    367.96596    367.96596 
Loop time of 47.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.822 ns/day, 13.175 hours/ns, 21.084 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.919     | 46.919     | 46.919     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18163    | 0.18163    | 0.18163    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26168    | 0.26168    | 0.26168    |   0.0 |  0.55
Other   |            | 0.06629    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76638e+06 ave 3.76638e+06 max 3.76638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3766380
Ave neighs/atom = 941.595
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 = 253.303747875976, Press = 0.239407549017369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -4191.8913   -4191.8913   -4322.4609   -4322.4609    252.59571    252.59571    157718.58    157718.58    367.96596    367.96596 
    9000   -4189.6671   -4189.6671   -4322.0546   -4322.0546    256.11268    256.11268    158007.39    158007.39    -245.0115    -245.0115 
Loop time of 47.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.809 ns/day, 13.268 hours/ns, 20.936 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.233     | 47.233     | 47.233     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16192    | 0.16192    | 0.16192    |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32252    | 0.32252    | 0.32252    |   0.0 |  0.68
Other   |            | 0.04633    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76974e+06 ave 3.76974e+06 max 3.76974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3769738
Ave neighs/atom = 942.434
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 = 253.330204669669, Press = 2.15308068860693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -4189.6671   -4189.6671   -4322.0546   -4322.0546    256.11268    256.11268    158007.39    158007.39    -245.0115    -245.0115 
   10000    -4190.348    -4190.348   -4320.3594   -4320.3594    251.51599    251.51599     157872.9     157872.9    132.36557    132.36557 
Loop time of 43.3186 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.995 ns/day, 12.033 hours/ns, 23.085 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.781     | 42.781     | 42.781     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18069    | 0.18069    | 0.18069    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31098    | 0.31098    | 0.31098    |   0.0 |  0.72
Other   |            | 0.04568    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76609e+06 ave 3.76609e+06 max 3.76609e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3766088
Ave neighs/atom = 941.522
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 = 253.502180258205, Press = -0.327395641313577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -4190.348    -4190.348   -4320.3594   -4320.3594    251.51599    251.51599     157872.9     157872.9    132.36557    132.36557 
   11000   -4193.2243   -4193.2243   -4322.5652   -4322.5652    250.21881    250.21881    158124.78    158124.78   -558.73092   -558.73092 
Loop time of 45.0225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.919 ns/day, 12.506 hours/ns, 22.211 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.492     | 44.492     | 44.492     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20184    | 0.20184    | 0.20184    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30258    | 0.30258    | 0.30258    |   0.0 |  0.67
Other   |            | 0.02599    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76771e+06 ave 3.76771e+06 max 3.76771e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3767714
Ave neighs/atom = 941.928
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 = 253.525780838057, Press = 1.91592404683459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4193.2243   -4193.2243   -4322.5652   -4322.5652    250.21881    250.21881    158124.78    158124.78   -558.73092   -558.73092 
   12000   -4190.4745   -4190.4745   -4319.1451   -4319.1451    248.92195    248.92195     157998.7     157998.7   -100.49588   -100.49588 
Loop time of 43.9569 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.468     | 43.468     | 43.468     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20155    | 0.20155    | 0.20155    |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.22151    | 0.22151    | 0.22151    |   0.0 |  0.50
Other   |            | 0.06591    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76462e+06 ave 3.76462e+06 max 3.76462e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3764620
Ave neighs/atom = 941.155
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 = 253.519518358434, Press = -1.40080950663149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -4190.4745   -4190.4745   -4319.1451   -4319.1451    248.92195    248.92195     157998.7     157998.7   -100.49588   -100.49588 
   13000   -4190.3777   -4190.3777   -4321.6554   -4321.6554    253.96575    253.96575    158059.64    158059.64   -352.18573   -352.18573 
Loop time of 44.1846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.274 hours/ns, 22.632 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.684     | 43.684     | 43.684     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14186    | 0.14186    | 0.14186    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33302    | 0.33302    | 0.33302    |   0.0 |  0.75
Other   |            | 0.02613    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76584e+06 ave 3.76584e+06 max 3.76584e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3765836
Ave neighs/atom = 941.459
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 = 253.421251437026, Press = 0.348055519197958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4190.3777   -4190.3777   -4321.6554   -4321.6554    253.96575    253.96575    158059.64    158059.64   -352.18573   -352.18573 
   14000   -4193.8446   -4193.8446   -4324.6453   -4324.6453     253.0428     253.0428    157598.51    157598.51    517.11279    517.11279 
Loop time of 45.2486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.909 ns/day, 12.569 hours/ns, 22.100 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.527     | 44.527     | 44.527     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26226    | 0.26226    | 0.26226    |   0.0 |  0.58
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41274    | 0.41274    | 0.41274    |   0.0 |  0.91
Other   |            | 0.04626    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76532e+06 ave 3.76532e+06 max 3.76532e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3765322
Ave neighs/atom = 941.331
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
157880.144433188

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0