# 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 4.0499994456768045*${_u_distance}
variable latticeconst_converted equal 4.0499994456768045*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499994456768
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048399 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.0977231449    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*1*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0977231449*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0977231449 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.098    66430.098    2768.9025    2768.9025 
    1000   -13074.153   -13074.153   -13244.951   -13244.951     330.4204     330.4204    67722.701    67722.701   -1361.0711   -1361.0711 
Loop time of 42.7437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.873 hours/ns, 23.395 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.036     | 42.036     | 42.036     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49045    | 0.49045    | 0.49045    |   0.0 |  1.15
Other   |            | 0.06222    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13074.153   -13074.153   -13244.951   -13244.951     330.4204     330.4204    67722.701    67722.701   -1361.0711   -1361.0711 
    2000   -13091.605   -13091.605   -13259.257   -13259.257    324.33416    324.33416    67411.762    67411.762    1078.0904    1078.0904 
Loop time of 43.4803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.078 hours/ns, 22.999 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.812     | 42.812     | 42.812     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15509    | 0.15509    | 0.15509    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45102    | 0.45102    | 0.45102    |   0.0 |  1.04
Other   |            | 0.06208    |            |       |  0.14

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  659204 ave 659204 max 659204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 659204
Ave neighs/atom = 164.801
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13091.605   -13091.605   -13259.257   -13259.257    324.33416    324.33416    67411.762    67411.762    1078.0904    1078.0904 
    3000   -13079.163   -13079.163   -13255.854   -13255.854    341.82127    341.82127    67577.973    67577.973   -446.58162   -446.58162 
Loop time of 44.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.333 hours/ns, 22.524 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.662     | 43.662     | 43.662     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17453    | 0.17453    | 0.17453    |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.51896    | 0.51896    | 0.51896    |   0.0 |  1.17
Other   |            | 0.04197    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665096 ave 665096 max 665096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665096
Ave neighs/atom = 166.274
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13079.163   -13079.163   -13255.854   -13255.854    341.82127    341.82127    67577.973    67577.973   -446.58162   -446.58162 
    4000   -13090.135   -13090.135   -13260.036   -13260.036    328.68536    328.68536    67469.254    67469.254    524.39541    524.39541 
Loop time of 43.1791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.001 ns/day, 11.994 hours/ns, 23.159 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.401     | 42.401     | 42.401     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17523    | 0.17523    | 0.17523    |   0.0 |  0.41
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.54027    | 0.54027    | 0.54027    |   0.0 |  1.25
Other   |            | 0.06214    |            |       |  0.14

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662418 ave 662418 max 662418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662418
Ave neighs/atom = 165.605
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13090.135   -13090.135   -13260.036   -13260.036    328.68536    328.68536    67469.254    67469.254    524.39541    524.39541 
    5000   -13080.316   -13080.316   -13255.829   -13255.829     339.5412     339.5412    67603.793    67603.793   -648.10693   -648.10693 
Loop time of 41.9479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.060 ns/day, 11.652 hours/ns, 23.839 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.352     | 41.352     | 41.352     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094817   | 0.094817   | 0.094817   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45923    | 0.45923    | 0.45923    |   0.0 |  1.09
Other   |            | 0.04195    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663944 ave 663944 max 663944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663944
Ave neighs/atom = 165.986
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 = 336.864846043654, Press = -235.0742651508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13080.316   -13080.316   -13255.829   -13255.829     339.5412     339.5412    67603.793    67603.793   -648.10693   -648.10693 
    6000   -13090.264   -13090.264   -13261.847   -13261.847    331.93789    331.93789    67458.916    67458.916    487.21326    487.21326 
Loop time of 39.791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.171 ns/day, 11.053 hours/ns, 25.131 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.029     | 39.029     | 39.029     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19685    | 0.19685    | 0.19685    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52074    | 0.52074    | 0.52074    |   0.0 |  1.31
Other   |            | 0.0441     |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661540 ave 661540 max 661540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661540
Ave neighs/atom = 165.385
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 = 333.085388001612, Press = -11.2467742627974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13090.264   -13090.264   -13261.847   -13261.847    331.93789    331.93789    67458.916    67458.916    487.21326    487.21326 
    7000   -13081.242   -13081.242   -13258.564   -13258.564    343.04162    343.04162    67630.702    67630.702   -1105.4502   -1105.4502 
Loop time of 39.5248 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.186 ns/day, 10.979 hours/ns, 25.301 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.953     | 38.953     | 38.953     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094316   | 0.094316   | 0.094316   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39493    | 0.39493    | 0.39493    |   0.0 |  1.00
Other   |            | 0.08233    |            |       |  0.21

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664404 ave 664404 max 664404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664404
Ave neighs/atom = 166.101
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 = 333.365242156574, Press = -11.0641154106421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13081.242   -13081.242   -13258.564   -13258.564    343.04162    343.04162    67630.702    67630.702   -1105.4502   -1105.4502 
    8000   -13087.662   -13087.662   -13259.859   -13259.859    333.12825    333.12825    67353.916    67353.916     1833.563     1833.563 
Loop time of 37.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.292 ns/day, 10.473 hours/ns, 26.522 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.155     | 37.155     | 37.155     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094342   | 0.094342   | 0.094342   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3129     | 0.3129     | 0.3129     |   0.0 |  0.83
Other   |            | 0.1419     |            |       |  0.38

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661212 ave 661212 max 661212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661212
Ave neighs/atom = 165.303
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 = 333.149505329577, Press = -1.95358955259838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13087.662   -13087.662   -13259.859   -13259.859    333.12825    333.12825    67353.916    67353.916     1833.563     1833.563 
    9000   -13084.408   -13084.408   -13256.536   -13256.536    332.99349    332.99349      67631.1      67631.1   -1191.9062   -1191.9062 
Loop time of 38.2118 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.261 ns/day, 10.614 hours/ns, 26.170 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.529     | 37.529     | 37.529     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13496    | 0.13496    | 0.13496    |   0.0 |  0.35
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.50578    | 0.50578    | 0.50578    |   0.0 |  1.32
Other   |            | 0.04196    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665554 ave 665554 max 665554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665554
Ave neighs/atom = 166.388
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 = 333.067668098026, Press = -5.52737939271193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13084.408   -13084.408   -13256.536   -13256.536    332.99349    332.99349      67631.1      67631.1   -1191.9062   -1191.9062 
   10000   -13084.899   -13084.899   -13256.748   -13256.748    332.45452    332.45452    67470.687    67470.687    602.89529    602.89529 
Loop time of 37.1824 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.324 ns/day, 10.328 hours/ns, 26.894 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.491     | 36.491     | 36.491     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1949     | 0.1949     | 0.1949     |   0.0 |  0.52
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.47481    | 0.47481    | 0.47481    |   0.0 |  1.28
Other   |            | 0.02213    |            |       |  0.06

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661776 ave 661776 max 661776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661776
Ave neighs/atom = 165.444
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 = 332.762833449093, Press = -3.04879809418372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13084.899   -13084.899   -13256.748   -13256.748    332.45452    332.45452    67470.687    67470.687    602.89529    602.89529 
   11000   -13087.094   -13087.094   -13257.426   -13257.426    329.51901    329.51901    67607.756    67607.756   -859.96518   -859.96518 
Loop time of 37.5105 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.303 ns/day, 10.420 hours/ns, 26.659 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.09      | 37.09      | 37.09      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094972   | 0.094972   | 0.094972   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30376    | 0.30376    | 0.30376    |   0.0 |  0.81
Other   |            | 0.02192    |            |       |  0.06

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663810 ave 663810 max 663810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663810
Ave neighs/atom = 165.952
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 = 332.616439317168, Press = -4.92188310076056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13087.094   -13087.094   -13257.426   -13257.426    329.51901    329.51901    67607.756    67607.756   -859.96518   -859.96518 
   12000   -13080.948   -13080.948   -13254.606   -13254.606    335.95408    335.95408    67519.103    67519.103    399.89649    399.89649 
Loop time of 33.9666 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.544 ns/day, 9.435 hours/ns, 29.441 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    | 33.556     | 33.556     | 33.556     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.135      | 0.135      | 0.135      |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23327    | 0.23327    | 0.23327    |   0.0 |  0.69
Other   |            | 0.04202    |            |       |  0.12

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662224 ave 662224 max 662224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662224
Ave neighs/atom = 165.556
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 = 332.466063401104, Press = 2.69952662821421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13080.948   -13080.948   -13254.606   -13254.606    335.95408    335.95408    67519.103    67519.103    399.89649    399.89649 
   13000   -13087.814   -13087.814    -13256.55    -13256.55    326.43145    326.43145    67574.337    67574.337   -512.12545   -512.12545 
Loop time of 34.4819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.506 ns/day, 9.578 hours/ns, 29.001 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.851     | 33.851     | 33.851     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20465    | 0.20465    | 0.20465    |   0.0 |  0.59
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.36464    | 0.36464    | 0.36464    |   0.0 |  1.06
Other   |            | 0.06203    |            |       |  0.18

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662766 ave 662766 max 662766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662766
Ave neighs/atom = 165.691
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 = 332.64135953091, Press = -9.36373097736746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13087.814   -13087.814    -13256.55    -13256.55    326.43145    326.43145    67574.337    67574.337   -512.12545   -512.12545 
   14000   -13081.182   -13081.182    -13254.62    -13254.62    335.52751    335.52751    67482.189    67482.189    772.16462    772.16462 
Loop time of 33.3613 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.590 ns/day, 9.267 hours/ns, 29.975 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.793     | 32.793     | 32.793     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16071    | 0.16071    | 0.16071    |   0.0 |  0.48
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.37532    | 0.37532    | 0.37532    |   0.0 |  1.13
Other   |            | 0.03207    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662548 ave 662548 max 662548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662548
Ave neighs/atom = 165.637
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 = 332.902049503072, Press = 4.73109388446339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13081.182   -13081.182    -13254.62    -13254.62    335.52751    335.52751    67482.189    67482.189    772.16462    772.16462 
   15000   -13087.112   -13087.112   -13257.187   -13257.187    329.02125    329.02125    67527.228    67527.228    9.9528003    9.9528003 
Loop time of 32.7315 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.640 ns/day, 9.092 hours/ns, 30.552 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.121     | 32.121     | 32.121     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17464    | 0.17464    | 0.17464    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33379    | 0.33379    | 0.33379    |   0.0 |  1.02
Other   |            | 0.1023     |            |       |  0.31

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663532 ave 663532 max 663532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663532
Ave neighs/atom = 165.883
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 = 333.02325688988, Press = -3.38900148743021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13087.112   -13087.112   -13257.187   -13257.187    329.02125    329.02125    67527.228    67527.228    9.9528003    9.9528003 
   16000    -13085.22    -13085.22   -13258.971   -13258.971    336.13296    336.13296    67532.163    67532.163   -127.21947   -127.21947 
Loop time of 30.5843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 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    | 30.091     | 30.091     | 30.091     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095769   | 0.095769   | 0.095769   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33568    | 0.33568    | 0.33568    |   0.0 |  1.10
Other   |            | 0.06195    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662558 ave 662558 max 662558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662558
Ave neighs/atom = 165.639
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 = 333.03790729758, Press = 0.967505663951247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13085.22    -13085.22   -13258.971   -13258.971    336.13296    336.13296    67532.163    67532.163   -127.21947   -127.21947 
   17000   -13083.771   -13083.771   -13258.265   -13258.265    337.56884    337.56884    67561.543    67561.543    -292.4776    -292.4776 
Loop time of 32.3352 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.672 ns/day, 8.982 hours/ns, 30.926 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.797     | 31.797     | 31.797     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11379    | 0.11379    | 0.11379    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35353    | 0.35353    | 0.35353    |   0.0 |  1.09
Other   |            | 0.07056    |            |       |  0.22

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662782 ave 662782 max 662782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662782
Ave neighs/atom = 165.696
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 = 332.90755917998, Press = -1.90132038921283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13083.771   -13083.771   -13258.265   -13258.265    337.56884    337.56884    67561.543    67561.543    -292.4776    -292.4776 
   18000   -13078.427   -13078.427   -13253.914   -13253.914    339.49095    339.49095    67538.255    67538.255    292.80647    292.80647 
Loop time of 39.0508 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.213 ns/day, 10.847 hours/ns, 25.608 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.506     | 38.506     | 38.506     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13388    | 0.13388    | 0.13388    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3889     | 0.3889     | 0.3889     |   0.0 |  1.00
Other   |            | 0.02162    |            |       |  0.06

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662402 ave 662402 max 662402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662402
Ave neighs/atom = 165.601
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 = 332.925501960285, Press = 1.31075309142193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13078.427   -13078.427   -13253.914   -13253.914    339.49095    339.49095    67538.255    67538.255    292.80647    292.80647 
   19000   -13087.122   -13087.122    -13259.79    -13259.79    334.03839    334.03839    67514.332    67514.332   -26.486173   -26.486173 
Loop time of 43.4587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.072 hours/ns, 23.010 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.729     | 42.729     | 42.729     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094194   | 0.094194   | 0.094194   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5333     | 0.5333     | 0.5333     |   0.0 |  1.23
Other   |            | 0.1022     |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662252 ave 662252 max 662252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662252
Ave neighs/atom = 165.563
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 = 333.028313007321, Press = -3.64976307796949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13087.122   -13087.122    -13259.79    -13259.79    334.03839    334.03839    67514.332    67514.332   -26.486173   -26.486173 
   20000   -13080.015   -13080.015   -13255.115   -13255.115    338.74239    338.74239    67541.773    67541.773    45.135713    45.135713 
Loop time of 42.4757 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.799 hours/ns, 23.543 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.767     | 41.767     | 41.767     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13434    | 0.13434    | 0.13434    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53276    | 0.53276    | 0.53276    |   0.0 |  1.25
Other   |            | 0.04161    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663644 ave 663644 max 663644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663644
Ave neighs/atom = 165.911
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 = 333.179563720445, Press = 1.45203635227518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13080.015   -13080.015   -13255.115   -13255.115    338.74239    338.74239    67541.773    67541.773    45.135713    45.135713 
   21000   -13085.047   -13085.047   -13258.148   -13258.148    334.87467    334.87467    67538.519    67538.519   -71.332001   -71.332001 
Loop time of 41.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.060 ns/day, 11.649 hours/ns, 23.845 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.258     | 41.258     | 41.258     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094044   | 0.094044   | 0.094044   |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.54319    | 0.54319    | 0.54319    |   0.0 |  1.30
Other   |            | 0.04192    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662410 ave 662410 max 662410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662410
Ave neighs/atom = 165.602
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 = 333.129230731443, Press = -1.92174349201749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13085.047   -13085.047   -13258.148   -13258.148    334.87467    334.87467    67538.519    67538.519   -71.332001   -71.332001 
   22000   -13082.336   -13082.336   -13256.127   -13256.127    336.21092    336.21092    67541.336    67541.336    62.907843    62.907843 
Loop time of 39.6915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.177 ns/day, 11.025 hours/ns, 25.194 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.941     | 38.941     | 38.941     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19636    | 0.19636    | 0.19636    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51233    | 0.51233    | 0.51233    |   0.0 |  1.29
Other   |            | 0.04202    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662908 ave 662908 max 662908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662908
Ave neighs/atom = 165.727
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 = 333.034871787282, Press = 1.05451669801418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13082.336   -13082.336   -13256.127   -13256.127    336.21092    336.21092    67541.336    67541.336    62.907843    62.907843 
   23000   -13084.843   -13084.843   -13255.262   -13255.262    329.68859    329.68859     67509.04     67509.04    343.06472    343.06472 
Loop time of 40.0533 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.126 hours/ns, 24.967 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.446     | 39.446     | 39.446     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13504    | 0.13504    | 0.13504    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39077    | 0.39077    | 0.39077    |   0.0 |  0.98
Other   |            | 0.08176    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662692 ave 662692 max 662692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662692
Ave neighs/atom = 165.673
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 = 333.018985452013, Press = -3.91605385637671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13084.843   -13084.843   -13255.262   -13255.262    329.68859    329.68859     67509.04     67509.04    343.06472    343.06472 
   24000   -13085.767   -13085.767   -13257.627   -13257.627    332.47493    332.47493    67544.603    67544.603   -70.839094   -70.839094 
Loop time of 40.1829 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.150 ns/day, 11.162 hours/ns, 24.886 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.469     | 39.469     | 39.469     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13419    | 0.13419    | 0.13419    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53819    | 0.53819    | 0.53819    |   0.0 |  1.34
Other   |            | 0.04166    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663078 ave 663078 max 663078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663078
Ave neighs/atom = 165.769
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 = 333.03159763313, Press = 1.81279584055424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13085.767   -13085.767   -13257.627   -13257.627    332.47493    332.47493    67544.603    67544.603   -70.839094   -70.839094 
   25000   -13080.637   -13080.637   -13255.497   -13255.497    338.27818    338.27818    67522.154    67522.154    212.08826    212.08826 
Loop time of 40.6848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.124 ns/day, 11.301 hours/ns, 24.579 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.9       | 39.9       | 39.9       |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17403    | 0.17403    | 0.17403    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54865    | 0.54865    | 0.54865    |   0.0 |  1.35
Other   |            | 0.06167    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662694 ave 662694 max 662694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662694
Ave neighs/atom = 165.673
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 = 333.028169505495, Press = -2.4563781773922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13080.637   -13080.637   -13255.497   -13255.497    338.27818    338.27818    67522.154    67522.154    212.08826    212.08826 
   26000   -13086.383   -13086.383   -13258.484   -13258.484    332.94265    332.94265     67590.91     67590.91   -639.20733   -639.20733 
Loop time of 41.1644 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.099 ns/day, 11.435 hours/ns, 24.293 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    | 40.426     | 40.426     | 40.426     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52263    | 0.52263    | 0.52263    |   0.0 |  1.27
Other   |            | 0.06178    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662912 ave 662912 max 662912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662912
Ave neighs/atom = 165.728
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 = 333.105711849666, Press = 0.853750920986068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13086.383   -13086.383   -13258.484   -13258.484    332.94265    332.94265     67590.91     67590.91   -639.20733   -639.20733 
   27000   -13082.061   -13082.061   -13255.319   -13255.319    335.18017    335.18017    67498.907    67498.907    418.42398    418.42398 
Loop time of 40.2392 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.504     | 39.504     | 39.504     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11482    | 0.11482    | 0.11482    |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53876    | 0.53876    | 0.53876    |   0.0 |  1.34
Other   |            | 0.08193    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662142 ave 662142 max 662142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662142
Ave neighs/atom = 165.536
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 = 333.182057265475, Press = -1.77321812415963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13082.061   -13082.061   -13255.319   -13255.319    335.18017    335.18017    67498.907    67498.907    418.42398    418.42398 
   28000   -13086.962   -13086.962   -13256.312   -13256.312    327.61884    327.61884    67592.262    67592.262   -598.55468   -598.55468 
Loop time of 38.5892 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.239 ns/day, 10.719 hours/ns, 25.914 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.875     | 37.875     | 37.875     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19425    | 0.19425    | 0.19425    |   0.0 |  0.50
Output  | 0.020087   | 0.020087   | 0.020087   |   0.0 |  0.05
Modify  | 0.45093    | 0.45093    | 0.45093    |   0.0 |  1.17
Other   |            | 0.04893    |            |       |  0.13

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663202 ave 663202 max 663202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663202
Ave neighs/atom = 165.8
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 = 333.19270591373, Press = 0.236890150936433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13086.962   -13086.962   -13256.312   -13256.312    327.61884    327.61884    67592.262    67592.262   -598.55468   -598.55468 
   29000    -13086.05    -13086.05   -13257.624   -13257.624    331.92147    331.92147    67501.184    67501.184    347.55393    347.55393 
Loop time of 37.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.350 hours/ns, 26.839 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.449     | 36.449     | 36.449     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22495    | 0.22495    | 0.22495    |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50319    | 0.50319    | 0.50319    |   0.0 |  1.35
Other   |            | 0.08196    |            |       |  0.22

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661562 ave 661562 max 661562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661562
Ave neighs/atom = 165.391
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 = 333.100628020649, Press = -0.485680018215565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -13086.05    -13086.05   -13257.624   -13257.624    331.92147    331.92147    67501.184    67501.184    347.55393    347.55393 
   30000    -13088.56    -13088.56   -13258.568   -13258.568    328.89289    328.89289    67562.253    67562.253   -404.55863   -404.55863 
Loop time of 34.2205 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.525 ns/day, 9.506 hours/ns, 29.222 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.709     | 33.709     | 33.709     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097102   | 0.097102   | 0.097102   |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35229    | 0.35229    | 0.35229    |   0.0 |  1.03
Other   |            | 0.06187    |            |       |  0.18

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663338 ave 663338 max 663338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663338
Ave neighs/atom = 165.834
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 = 333.079637273816, Press = -0.947211501292279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13088.56    -13088.56   -13258.568   -13258.568    328.89289    328.89289    67562.253    67562.253   -404.55863   -404.55863 
   31000   -13087.037   -13087.037   -13256.974   -13256.974    328.75563    328.75563    67508.578    67508.578    178.42912    178.42912 
Loop time of 35.9893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.997 hours/ns, 27.786 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.381     | 35.381     | 35.381     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11439    | 0.11439    | 0.11439    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4121     | 0.4121     | 0.4121     |   0.0 |  1.15
Other   |            | 0.08191    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662566 ave 662566 max 662566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662566
Ave neighs/atom = 165.642
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67530.8338408739

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0