# 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 = 0.000469208 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -11238.129   -11238.129       -11400       -11400       313.15       313.15    67917.312    67917.312    2545.6967    2545.6967 
    1000   -11108.074   -11108.074   -11267.903   -11267.903    309.19993    309.19993    68595.432    68595.432   -655.95327   -655.95327 
Loop time of 308.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.280 ns/day, 85.825 hours/ns, 3.237 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    | 308.25     | 308.25     | 308.25     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21185    | 0.21185    | 0.21185    |   0.0 |  0.07
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.43019    | 0.43019    | 0.43019    |   0.0 |  0.14
Other   |            | 0.08101    |            |       |  0.03

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   -11108.074   -11108.074   -11267.903   -11267.903    309.19993    309.19993    68595.432    68595.432   -655.95327   -655.95327 
    2000   -11097.466   -11097.466   -11264.823   -11264.823    323.76387    323.76387    68572.266    68572.266    -107.4279    -107.4279 
Loop time of 298.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.289 ns/day, 82.961 hours/ns, 3.348 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 297.6      | 297.6      | 297.6      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24292    | 0.24292    | 0.24292    |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.70753    | 0.70753    | 0.70753    |   0.0 |  0.24
Other   |            | 0.1108     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7078 ave 7078 max 7078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274387 ave 274387 max 274387 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548774 ave 548774 max 548774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548774
Ave neighs/atom = 137.194
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   -11097.466   -11097.466   -11264.823   -11264.823    323.76387    323.76387    68572.266    68572.266    -107.4279    -107.4279 
    3000   -11098.742   -11098.742    -11264.41    -11264.41    320.49683    320.49683    68504.714    68504.714     760.6278     760.6278 
Loop time of 246.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.350 ns/day, 68.506 hours/ns, 4.055 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.77     | 245.77     | 245.77     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16592    | 0.16592    | 0.16592    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.59985    | 0.59985    | 0.59985    |   0.0 |  0.24
Other   |            | 0.0904     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7068 ave 7068 max 7068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274432 ave 274432 max 274432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548864 ave 548864 max 548864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548864
Ave neighs/atom = 137.216
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   -11098.742   -11098.742    -11264.41    -11264.41    320.49683    320.49683    68504.714    68504.714     760.6278     760.6278 
    4000    -11106.58    -11106.58   -11264.941   -11264.941    306.36066    306.36066    68538.156    68538.156    87.887298    87.887298 
Loop time of 203.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.592 hours/ns, 4.908 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.16     | 203.16     | 203.16     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10649    | 0.10649    | 0.10649    |   0.0 |  0.05
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.42345    | 0.42345    | 0.42345    |   0.0 |  0.21
Other   |            | 0.04017    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7136 ave 7136 max 7136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274594 ave 274594 max 274594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549188 ave 549188 max 549188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549188
Ave neighs/atom = 137.297
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    -11106.58    -11106.58   -11264.941   -11264.941    306.36066    306.36066    68538.156    68538.156    87.887298    87.887298 
    5000   -11105.051   -11105.051   -11265.086   -11265.086    309.59907    309.59907    68534.293    68534.293    36.340407    36.340407 
Loop time of 184.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.159 hours/ns, 5.430 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.7      | 183.7      | 183.7      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045398   | 0.045398   | 0.045398   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41031    | 0.41031    | 0.41031    |   0.0 |  0.22
Other   |            | 0.02016    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7117 ave 7117 max 7117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274490 ave 274490 max 274490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548980 ave 548980 max 548980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548980
Ave neighs/atom = 137.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 309.023415621494, Press = 376.763748511371
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   -11105.051   -11105.051   -11265.086   -11265.086    309.59907    309.59907    68534.293    68534.293    36.340407    36.340407 
    6000   -11104.666   -11104.666   -11268.277   -11268.277    316.51684    316.51684    68534.299    68534.299   -40.530386   -40.530386 
Loop time of 168.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.512 ns/day, 46.909 hours/ns, 5.922 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.25     | 168.25     | 168.25     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12544    | 0.12544    | 0.12544    |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40318    | 0.40318    | 0.40318    |   0.0 |  0.24
Other   |            | 0.09174    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7142 ave 7142 max 7142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274559 ave 274559 max 274559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549118 ave 549118 max 549118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549118
Ave neighs/atom = 137.28
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 = 313.069293920129, Press = 23.0612889888415
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   -11104.666   -11104.666   -11268.277   -11268.277    316.51684    316.51684    68534.299    68534.299   -40.530386   -40.530386 
    7000   -11098.658   -11098.658   -11262.285   -11262.285    316.54834    316.54834    68509.756    68509.756    596.97437    596.97437 
Loop time of 160.549 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.538 ns/day, 44.597 hours/ns, 6.229 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    | 160.05     | 160.05     | 160.05     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085431   | 0.085431   | 0.085431   |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3564     | 0.3564     | 0.3564     |   0.0 |  0.22
Other   |            | 0.06029    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7124 ave 7124 max 7124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274525 ave 274525 max 274525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549050 ave 549050 max 549050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549050
Ave neighs/atom = 137.262
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 = 313.045495586035, Press = 20.4614181054861
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   -11098.658   -11098.658   -11262.285   -11262.285    316.54834    316.54834    68509.756    68509.756    596.97437    596.97437 
    8000   -11102.305   -11102.305   -11263.936   -11263.936    312.68702    312.68702    68576.293    68576.293   -457.59751   -457.59751 
Loop time of 163.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.529 ns/day, 45.396 hours/ns, 6.119 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.9      | 162.9      | 162.9      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085089   | 0.085089   | 0.085089   |   0.0 |  0.05
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38665    | 0.38665    | 0.38665    |   0.0 |  0.24
Other   |            | 0.05025    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7081 ave 7081 max 7081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274559 ave 274559 max 274559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549118 ave 549118 max 549118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549118
Ave neighs/atom = 137.28
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 = 312.927248571657, Press = -9.28442874109277
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   -11102.305   -11102.305   -11263.936   -11263.936    312.68702    312.68702    68576.293    68576.293   -457.59751   -457.59751 
    9000   -11102.883   -11102.883   -11264.143   -11264.143    311.96909    311.96909    68436.038    68436.038    1549.8279    1549.8279 
Loop time of 259.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.952 hours/ns, 3.861 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    | 258.06     | 258.06     | 258.06     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20691    | 0.20691    | 0.20691    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.68353    | 0.68353    | 0.68353    |   0.0 |  0.26
Other   |            | 0.07201    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7086 ave 7086 max 7086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274443 ave 274443 max 274443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548886 ave 548886 max 548886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548886
Ave neighs/atom = 137.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.964947711865, Press = 10.2693673915022
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   -11102.883   -11102.883   -11264.143   -11264.143    311.96909    311.96909    68436.038    68436.038    1549.8279    1549.8279 
   10000   -11102.844   -11102.844   -11263.648   -11263.648    311.08603    311.08603    68600.434    68600.434   -797.05818   -797.05818 
Loop time of 254.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.698 hours/ns, 3.929 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.76     | 253.76     | 253.76     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097251   | 0.097251   | 0.097251   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5513     | 0.5513     | 0.5513     |   0.0 |  0.22
Other   |            | 0.1007     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7059 ave 7059 max 7059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274670 ave 274670 max 274670 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549340 ave 549340 max 549340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549340
Ave neighs/atom = 137.335
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 = 312.997224176901, Press = 0.980507558227245
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   -11102.844   -11102.844   -11263.648   -11263.648    311.08603    311.08603    68600.434    68600.434   -797.05818   -797.05818 
   11000   -11098.579   -11098.579   -11262.794   -11262.794     317.6841     317.6841     68520.69     68520.69    554.87729    554.87729 
Loop time of 234.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 65.021 hours/ns, 4.272 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.35     | 233.35     | 233.35     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12671    | 0.12671    | 0.12671    |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53956    | 0.53956    | 0.53956    |   0.0 |  0.23
Other   |            | 0.06084    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7061 ave 7061 max 7061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274384 ave 274384 max 274384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548768 ave 548768 max 548768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548768
Ave neighs/atom = 137.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.96954626377, Press = 4.93911467260841
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   -11098.579   -11098.579   -11262.794   -11262.794     317.6841     317.6841     68520.69     68520.69    554.87729    554.87729 
   12000   -11103.451   -11103.451   -11265.247   -11265.247    313.00438    313.00438    68601.778    68601.778   -833.87291   -833.87291 
Loop time of 222.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.712 hours/ns, 4.501 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.5      | 221.5      | 221.5      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097443   | 0.097443   | 0.097443   |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.52076    | 0.52076    | 0.52076    |   0.0 |  0.23
Other   |            | 0.04104    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7159 ave 7159 max 7159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274558 ave 274558 max 274558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549116 ave 549116 max 549116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549116
Ave neighs/atom = 137.279
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 = 313.088455800315, Press = 0.906699542395644
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 
   12000   -11103.451   -11103.451   -11265.247   -11265.247    313.00438    313.00438    68601.778    68601.778   -833.87291   -833.87291 
   13000   -11098.987   -11098.987   -11262.752   -11262.752    316.81419    316.81419    68518.175    68518.175    515.39876    515.39876 
Loop time of 190.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.012 hours/ns, 5.240 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.21     | 190.21     | 190.21     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18815    | 0.18815    | 0.18815    |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38131    | 0.38131    | 0.38131    |   0.0 |  0.20
Other   |            | 0.06106    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7164 ave 7164 max 7164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274470 ave 274470 max 274470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548940 ave 548940 max 548940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548940
Ave neighs/atom = 137.235
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 = 313.092299102428, Press = 2.8415307831688
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 
   13000   -11098.987   -11098.987   -11262.752   -11262.752    316.81419    316.81419    68518.175    68518.175    515.39876    515.39876 
   14000   -11104.449   -11104.449   -11264.956   -11264.956     310.5116     310.5116     68588.76     68588.76    -788.0338    -788.0338 
Loop time of 163.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.452 hours/ns, 6.111 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.06     | 163.06     | 163.06     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10779    | 0.10779    | 0.10779    |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43762    | 0.43762    | 0.43762    |   0.0 |  0.27
Other   |            | 0.02198    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7215 ave 7215 max 7215 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 = 313.255660407791, Press = 2.21861407643624
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 
   14000   -11104.449   -11104.449   -11264.956   -11264.956     310.5116     310.5116     68588.76     68588.76    -788.0338    -788.0338 
   15000   -11107.291   -11107.291   -11267.287   -11267.287    309.52297    309.52297    68471.502    68471.502     856.1498     856.1498 
Loop time of 168.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.767 hours/ns, 5.940 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.7      | 167.7      | 167.7      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12744    | 0.12744    | 0.12744    |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47228    | 0.47228    | 0.47228    |   0.0 |  0.28
Other   |            | 0.06104    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7076 ave 7076 max 7076 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274503 ave 274503 max 274503 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549006 ave 549006 max 549006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549006
Ave neighs/atom = 137.251
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 = 313.246665325416, Press = 2.53944001028615
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 
   15000   -11107.291   -11107.291   -11267.287   -11267.287    309.52297    309.52297    68471.502    68471.502     856.1498     856.1498 
   16000    -11101.22    -11101.22   -11263.345   -11263.345     313.6416     313.6416    68560.638    68560.638   -310.69298   -310.69298 
Loop time of 171.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.612 hours/ns, 5.834 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.8      | 170.8      | 170.8      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11767    | 0.11767    | 0.11767    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40417    | 0.40417    | 0.40417    |   0.0 |  0.24
Other   |            | 0.08127    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7125 ave 7125 max 7125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274600 ave 274600 max 274600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549200 ave 549200 max 549200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549200
Ave neighs/atom = 137.3
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 = 313.212036034906, Press = 0.853400007957769
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 
   16000    -11101.22    -11101.22   -11263.345   -11263.345     313.6416     313.6416    68560.638    68560.638   -310.69298   -310.69298 
   17000   -11101.949   -11101.949   -11262.397   -11262.397    310.39762    310.39762    68578.235    68578.235   -453.73344   -453.73344 
Loop time of 188.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.355 hours/ns, 5.306 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.86     | 187.86     | 187.86     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087492   | 0.087492   | 0.087492   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49085    | 0.49085    | 0.49085    |   0.0 |  0.26
Other   |            | 0.04099    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7051 ave 7051 max 7051 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274468 ave 274468 max 274468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548936 ave 548936 max 548936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548936
Ave neighs/atom = 137.234
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 = 313.198672449363, Press = 2.01277603377566
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 
   17000   -11101.949   -11101.949   -11262.397   -11262.397    310.39762    310.39762    68578.235    68578.235   -453.73344   -453.73344 
   18000   -11104.839   -11104.839   -11265.695   -11265.695    311.18783    311.18783    68515.405    68515.405    551.91557    551.91557 
Loop time of 173.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.257 hours/ns, 5.756 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.21     | 173.21     | 173.21     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10687    | 0.10687    | 0.10687    |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39139    | 0.39139    | 0.39139    |   0.0 |  0.23
Other   |            | 0.02116    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7070 ave 7070 max 7070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274399 ave 274399 max 274399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548798 ave 548798 max 548798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548798
Ave neighs/atom = 137.2
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 = 313.360159217549, Press = 2.63891747979689
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 
   18000   -11104.839   -11104.839   -11265.695   -11265.695    311.18783    311.18783    68515.405    68515.405    551.91557    551.91557 
   19000   -11102.612   -11102.612   -11263.404   -11263.404    311.06277    311.06277    68627.629    68627.629   -1081.1598   -1081.1598 
Loop time of 167.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.461 hours/ns, 5.979 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.57     | 166.57     | 166.57     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16848    | 0.16848    | 0.16848    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48285    | 0.48285    | 0.48285    |   0.0 |  0.29
Other   |            | 0.04117    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7192 ave 7192 max 7192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274571 ave 274571 max 274571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549142 ave 549142 max 549142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549142
Ave neighs/atom = 137.286
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68546.026486847

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0