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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.080000005662441*${_u_distance}
variable latticeconst_converted equal 4.080000005662441*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000566244
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000360966 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3122827778    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*${_u_distance})
variable      V0_metal equal 67917.3122827778/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3122827778*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3122827778 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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11269.144   -11269.144       -11400       -11400       253.15       253.15    67917.312    67917.312    2057.9371    2057.9371 
    1000   -11155.369   -11155.369   -11286.316   -11286.316    253.32497    253.32497    68367.745    68367.745    1748.0239    1748.0239 
Loop time of 304.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.284 ns/day, 84.501 hours/ns, 3.287 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.42     | 303.42     | 303.42     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20166    | 0.20166    | 0.20166    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.56176    | 0.56176    | 0.56176    |   0.0 |  0.18
Other   |            | 0.02107    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11155.369   -11155.369   -11286.316   -11286.316    253.32497    253.32497    68367.745    68367.745    1748.0239    1748.0239 
    2000    -11149.31    -11149.31   -11282.836   -11282.836    258.31511    258.31511     68487.98     68487.98    161.29721    161.29721 
Loop time of 301.504 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.287 ns/day, 83.751 hours/ns, 3.317 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.69     | 300.69     | 300.69     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12638    | 0.12638    | 0.12638    |   0.0 |  0.04
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.55392    | 0.55392    | 0.55392    |   0.0 |  0.18
Other   |            | 0.1305     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7190 ave 7190 max 7190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274817 ave 274817 max 274817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549634 ave 549634 max 549634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549634
Ave neighs/atom = 137.409
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11149.31    -11149.31   -11282.836   -11282.836    258.31511    258.31511     68487.98     68487.98    161.29721    161.29721 
    3000   -11154.199   -11154.199   -11285.079   -11285.079    253.19591    253.19591    68490.966    68490.966   -47.929827   -47.929827 
Loop time of 247.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.349 ns/day, 68.735 hours/ns, 4.041 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.77     | 246.77     | 246.77     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085257   | 0.085257   | 0.085257   |   0.0 |  0.03
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.55109    | 0.55109    | 0.55109    |   0.0 |  0.22
Other   |            | 0.04015    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7057 ave 7057 max 7057 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274585 ave 274585 max 274585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549170 ave 549170 max 549170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549170
Ave neighs/atom = 137.292
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11154.199   -11154.199   -11285.079   -11285.079    253.19591    253.19591    68490.966    68490.966   -47.929827   -47.929827 
    4000    -11156.15    -11156.15   -11285.757   -11285.757    250.73409    250.73409     68480.49     68480.49    127.23598    127.23598 
Loop time of 202.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.164 hours/ns, 4.946 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.48     | 201.48     | 201.48     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18564    | 0.18564    | 0.18564    |   0.0 |  0.09
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.49899    | 0.49899    | 0.49899    |   0.0 |  0.25
Other   |            | 0.02006    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7149 ave 7149 max 7149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274603 ave 274603 max 274603 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549206 ave 549206 max 549206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549206
Ave neighs/atom = 137.302
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) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11156.15    -11156.15   -11285.757   -11285.757    250.73409    250.73409     68480.49     68480.49    127.23598    127.23598 
    5000   -11149.794   -11149.794   -11282.074   -11282.074     255.9033     255.9033    68517.827    68517.827    -328.5013    -328.5013 
Loop time of 180.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.101 hours/ns, 5.544 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.77     | 179.77     | 179.77     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065816   | 0.065816   | 0.065816   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4511     | 0.4511     | 0.4511     |   0.0 |  0.25
Other   |            | 0.08039    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7188 ave 7188 max 7188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274659 ave 274659 max 274659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549318 ave 549318 max 549318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549318
Ave neighs/atom = 137.329
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 = 257.376431174221, Press = 251.104311873062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11149.794   -11149.794   -11282.074   -11282.074     255.9033     255.9033    68517.827    68517.827    -328.5013    -328.5013 
    6000   -11151.082   -11151.082    -11284.05    -11284.05    257.23518    257.23518    68565.811    68565.811   -1147.7432   -1147.7432 
Loop time of 169.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.511 ns/day, 46.953 hours/ns, 5.916 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.5      | 168.5      | 168.5      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088626   | 0.088626   | 0.088626   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40333    | 0.40333    | 0.40333    |   0.0 |  0.24
Other   |            | 0.04002    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7194 ave 7194 max 7194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274583 ave 274583 max 274583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549166 ave 549166 max 549166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549166
Ave neighs/atom = 137.292
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 = 253.363863858556, Press = 29.2896295952197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11151.082   -11151.082    -11284.05    -11284.05    257.23518    257.23518    68565.811    68565.811   -1147.7432   -1147.7432 
    7000   -11153.762   -11153.762   -11283.493   -11283.493    250.97321    250.97321    68608.188    68608.188      -1915.6      -1915.6 
Loop time of 163.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.529 ns/day, 45.378 hours/ns, 6.121 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.92     | 162.92     | 162.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10557    | 0.10557    | 0.10557    |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31127    | 0.31127    | 0.31127    |   0.0 |  0.19
Other   |            | 0.02024    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7181 ave 7181 max 7181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274488 ave 274488 max 274488 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548976 ave 548976 max 548976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548976
Ave neighs/atom = 137.244
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 = 253.21800414128, Press = -4.02449687032469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11153.762   -11153.762   -11283.493   -11283.493    250.97321    250.97321    68608.188    68608.188      -1915.6      -1915.6 
    8000   -11156.207   -11156.207   -11286.113   -11286.113    251.31072    251.31072    68533.814    68533.814   -864.62628   -864.62628 
Loop time of 162.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.112 hours/ns, 6.158 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.93     | 161.93     | 161.93     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064623   | 0.064623   | 0.064623   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34637    | 0.34637    | 0.34637    |   0.0 |  0.21
Other   |            | 0.06056    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7026 ave 7026 max 7026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274389 ave 274389 max 274389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548778 ave 548778 max 548778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548778
Ave neighs/atom = 137.195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104539174199, Press = -1.28823750171638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11156.207   -11156.207   -11286.113   -11286.113    251.31072    251.31072    68533.814    68533.814   -864.62628   -864.62628 
    9000   -11150.816   -11150.816   -11283.002   -11283.002    255.72194    255.72194    68488.598    68488.598   -14.597398   -14.597398 
Loop time of 257.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.407 hours/ns, 3.890 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.36     | 256.36     | 256.36     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15648    | 0.15648    | 0.15648    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44062    | 0.44062    | 0.44062    |   0.0 |  0.17
Other   |            | 0.1108     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7111 ave 7111 max 7111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274540 ave 274540 max 274540 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549080 ave 549080 max 549080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549080
Ave neighs/atom = 137.27
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 = 253.335888773999, Press = -0.407643726459424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11150.816   -11150.816   -11283.002   -11283.002    255.72194    255.72194    68488.598    68488.598   -14.597398   -14.597398 
   10000   -11150.183   -11150.183   -11283.187   -11283.187    257.30684    257.30684     68510.42     68510.42   -222.82009   -222.82009 
Loop time of 254.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.739 hours/ns, 3.927 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.01     | 254.01     | 254.01     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19587    | 0.19587    | 0.19587    |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40344    | 0.40344    | 0.40344    |   0.0 |  0.16
Other   |            | 0.05069    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7080 ave 7080 max 7080 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274588 ave 274588 max 274588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549176 ave 549176 max 549176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549176
Ave neighs/atom = 137.294
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 = 253.461001966253, Press = -1.96553446967563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11150.183   -11150.183   -11283.187   -11283.187    257.30684    257.30684     68510.42     68510.42   -222.82009   -222.82009 
   11000   -11153.179   -11153.179   -11284.352   -11284.352     253.7629     253.7629    68438.016    68438.016    670.22493    670.22493 
Loop time of 230.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.122 hours/ns, 4.332 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.08     | 230.08     | 230.08     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18772    | 0.18772    | 0.18772    |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48195    | 0.48195    | 0.48195    |   0.0 |  0.21
Other   |            | 0.09122    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7187 ave 7187 max 7187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274662 ave 274662 max 274662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549324 ave 549324 max 549324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549324
Ave neighs/atom = 137.331
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.372144801285, Press = 0.484127878239985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 19.57 | 19.57 | 19.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11153.179   -11153.179   -11284.352   -11284.352     253.7629     253.7629    68438.016    68438.016    670.22493    670.22493 
   12000   -11152.272   -11152.272   -11283.305   -11283.305    253.49203    253.49203     68422.24     68422.24    1016.6535    1016.6535 
Loop time of 229.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.857 hours/ns, 4.350 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 229.2      | 229.2      | 229.2      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15841    | 0.15841    | 0.15841    |   0.0 |  0.07
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45166    | 0.45166    | 0.45166    |   0.0 |  0.20
Other   |            | 0.07094    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7253 ave 7253 max 7253 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274655 ave 274655 max 274655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549310 ave 549310 max 549310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549310
Ave neighs/atom = 137.327
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
68487.1211527673

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0