# 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 4.03203821182251*${_u_distance}
variable latticeconst_converted equal 4.03203821182251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03203821182251
Lattice spacing in x,y,z = 4.03204 4.03204 4.03204
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3204 40.3204 40.3204)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000444889 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_LiuAdams_1998_AlMg__MO_019873715786_000
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 65550.1844172088    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65550.1844172088*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65550.1844172088 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.68
  ghost atom cutoff = 8.68
  binsize = 4.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.68
      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    -13298.67    -13298.67   -13439.864   -13439.864       273.15       273.15    65550.184    65550.184    2300.7006    2300.7006 
    1000   -13152.759   -13152.759   -13294.288   -13294.288     273.7974     273.7974    66579.942    66579.942   -1224.7352   -1224.7352 
Loop time of 29.3898 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.940 ns/day, 8.164 hours/ns, 34.025 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.888     | 28.888     | 28.888     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091156   | 0.091156   | 0.091156   |   0.0 |  0.31
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.38967    | 0.38967    | 0.38967    |   0.0 |  1.33
Other   |            | 0.02109    |            |       |  0.07

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   -13152.759   -13152.759   -13294.288   -13294.288     273.7974     273.7974    66579.942    66579.942   -1224.7352   -1224.7352 
    2000   -13159.599   -13159.599   -13302.245   -13302.245    275.95917    275.95917    66435.181    66435.181    323.20853    323.20853 
Loop time of 31.3712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.754 ns/day, 8.714 hours/ns, 31.876 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.797     | 30.797     | 30.797     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17237    | 0.17237    | 0.17237    |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30059    | 0.30059    | 0.30059    |   0.0 |  0.96
Other   |            | 0.1011     |            |       |  0.32

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:  665992 ave 665992 max 665992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665992
Ave neighs/atom = 166.498
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   -13159.599   -13159.599   -13302.245   -13302.245    275.95917    275.95917    66435.181    66435.181    323.20853    323.20853 
    3000   -13160.735   -13160.735   -13302.013   -13302.013    273.31241    273.31241    66489.067    66489.067   -302.03842   -302.03842 
Loop time of 31.9314 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.706 ns/day, 8.870 hours/ns, 31.317 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.377     | 31.377     | 31.377     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39114    | 0.39114    | 0.39114    |   0.0 |  1.22
Other   |            | 0.04098    |            |       |  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:  669278 ave 669278 max 669278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669278
Ave neighs/atom = 167.32
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   -13160.735   -13160.735   -13302.013   -13302.013    273.31241    273.31241    66489.067    66489.067   -302.03842   -302.03842 
    4000   -13155.814   -13155.814    -13298.06    -13298.06    275.18522    275.18522    66491.949    66491.949   -88.010573   -88.010573 
Loop time of 29.6227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.917 ns/day, 8.229 hours/ns, 33.758 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.02      | 29.02      | 29.02      |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15171    | 0.15171    | 0.15171    |   0.0 |  0.51
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.40949    | 0.40949    | 0.40949    |   0.0 |  1.38
Other   |            | 0.04097    |            |       |  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:  668412 ave 668412 max 668412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668412
Ave neighs/atom = 167.103
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   -13155.814   -13155.814    -13298.06    -13298.06    275.18522    275.18522    66491.949    66491.949   -88.010573   -88.010573 
    5000   -13162.858   -13162.858   -13301.576   -13301.576    268.36074    268.36074    66504.004    66504.004   -522.68627   -522.68627 
Loop time of 27.2573 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.687 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.785     | 26.785     | 26.785     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071423   | 0.071423   | 0.071423   |   0.0 |  0.26
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.38035    | 0.38035    | 0.38035    |   0.0 |  1.40
Other   |            | 0.02083    |            |       |  0.08

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:  668624 ave 668624 max 668624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668624
Ave neighs/atom = 167.156
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 = 270.750964853392, Press = -2.58201916426709
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   -13162.858   -13162.858   -13301.576   -13301.576    268.36074    268.36074    66504.004    66504.004   -522.68627   -522.68627 
    6000   -13156.677   -13156.677   -13297.602   -13297.602    272.62917    272.62917    66467.111    66467.111    360.69329    360.69329 
Loop time of 27.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.106 ns/day, 7.727 hours/ns, 35.950 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.378     | 27.378     | 27.378     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071476   | 0.071476   | 0.071476   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34514    | 0.34514    | 0.34514    |   0.0 |  1.24
Other   |            | 0.02096    |            |       |  0.08

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:  668376 ave 668376 max 668376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668376
Ave neighs/atom = 167.094
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 = 273.038288629919, Press = 13.0303556636831
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   -13156.677   -13156.677   -13297.602   -13297.602    272.62917    272.62917    66467.111    66467.111    360.69329    360.69329 
    7000    -13161.19    -13161.19   -13300.055   -13300.055     268.6455     268.6455    66499.426    66499.426   -395.07671   -395.07671 
Loop time of 26.1463 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.304 ns/day, 7.263 hours/ns, 38.246 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.626     | 25.626     | 25.626     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11287    | 0.11287    | 0.11287    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34605    | 0.34605    | 0.34605    |   0.0 |  1.32
Other   |            | 0.06114    |            |       |  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:  668544 ave 668544 max 668544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668544
Ave neighs/atom = 167.136
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 = 272.938625712595, Press = -11.4608399097741
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    -13161.19    -13161.19   -13300.055   -13300.055     268.6455     268.6455    66499.426    66499.426   -395.07671   -395.07671 
    8000   -13158.993   -13158.993   -13302.015   -13302.015    276.68525    276.68525    66440.683    66440.683    454.42431    454.42431 
Loop time of 25.2003 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.429 ns/day, 7.000 hours/ns, 39.682 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.761     | 24.761     | 24.761     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091708   | 0.091708   | 0.091708   |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32723    | 0.32723    | 0.32723    |   0.0 |  1.30
Other   |            | 0.02071    |            |       |  0.08

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:  668288 ave 668288 max 668288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668288
Ave neighs/atom = 167.072
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 = 273.018444030571, Press = 15.5560859657995
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   -13158.993   -13158.993   -13302.015   -13302.015    276.68525    276.68525    66440.683    66440.683    454.42431    454.42431 
    9000   -13159.848   -13159.848   -13300.314   -13300.314    271.74233    271.74233    66490.314    66490.314   -129.49921   -129.49921 
Loop time of 26.2121 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.296 ns/day, 7.281 hours/ns, 38.150 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.832     | 25.832     | 25.832     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071711   | 0.071711   | 0.071711   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26677    | 0.26677    | 0.26677    |   0.0 |  1.02
Other   |            | 0.04119    |            |       |  0.16

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:  669542 ave 669542 max 669542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669542
Ave neighs/atom = 167.386
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 = 272.994425803048, Press = -6.48113614298411
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   -13159.848   -13159.848   -13300.314   -13300.314    271.74233    271.74233    66490.314    66490.314   -129.49921   -129.49921 
   10000   -13156.184   -13156.184   -13298.695   -13298.695     275.6974     275.6974    66493.842    66493.842   -170.29972   -170.29972 
Loop time of 25.5131 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.386 ns/day, 7.087 hours/ns, 39.196 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.864     | 24.864     | 24.864     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21203    | 0.21203    | 0.21203    |   0.0 |  0.83
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.39615    | 0.39615    | 0.39615    |   0.0 |  1.55
Other   |            | 0.04076    |            |       |  0.16

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:  668164 ave 668164 max 668164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668164
Ave neighs/atom = 167.041
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 = 272.982829899866, Press = 2.85921041901663
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   -13156.184   -13156.184   -13298.695   -13298.695     275.6974     275.6974    66493.842    66493.842   -170.29972   -170.29972 
   11000   -13157.444   -13157.444   -13299.907   -13299.907    275.60349    275.60349    66480.008    66480.008    116.89265    116.89265 
Loop time of 28.7024 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.010 ns/day, 7.973 hours/ns, 34.840 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    | 28.194     | 28.194     | 28.194     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36061    | 0.36061    | 0.36061    |   0.0 |  1.26
Other   |            | 0.02532    |            |       |  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:  668760 ave 668760 max 668760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668760
Ave neighs/atom = 167.19
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 = 273.207953171292, Press = -0.422871466861908
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   -13157.444   -13157.444   -13299.907   -13299.907    275.60349    275.60349    66480.008    66480.008    116.89265    116.89265 
   12000   -13156.387   -13156.387   -13300.213   -13300.213    278.24098    278.24098    66423.255    66423.255     714.1124     714.1124 
Loop time of 39.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.188 ns/day, 10.970 hours/ns, 25.322 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.802     | 38.802     | 38.802     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19329    | 0.19329    | 0.19329    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45375    | 0.45375    | 0.45375    |   0.0 |  1.15
Other   |            | 0.0415     |            |       |  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:  668120 ave 668120 max 668120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668120
Ave neighs/atom = 167.03
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 = 273.314508886237, Press = -0.36057643212981
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   -13156.387   -13156.387   -13300.213   -13300.213    278.24098    278.24098    66423.255    66423.255     714.1124     714.1124 
   13000    -13160.27    -13160.27   -13300.432   -13300.432    271.15384    271.15384    66611.438    66611.438   -2045.5743   -2045.5743 
Loop time of 40.8087 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.117 ns/day, 11.336 hours/ns, 24.505 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.014     | 40.014     | 40.014     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22914    | 0.22914    | 0.22914    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45393    | 0.45393    | 0.45393    |   0.0 |  1.11
Other   |            | 0.1113     |            |       |  0.27

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:  669248 ave 669248 max 669248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669248
Ave neighs/atom = 167.312
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 = 273.352207034887, Press = -0.88655779125449
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    -13160.27    -13160.27   -13300.432   -13300.432    271.15384    271.15384    66611.438    66611.438   -2045.5743   -2045.5743 
   14000   -13158.071   -13158.071   -13301.051   -13301.051    276.60373    276.60373    66381.585    66381.585    1253.0271    1253.0271 
Loop time of 44.3988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.333 hours/ns, 22.523 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.644     | 43.644     | 43.644     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14351    | 0.14351    | 0.14351    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46943    | 0.46943    | 0.46943    |   0.0 |  1.06
Other   |            | 0.1419     |            |       |  0.32

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:  666496 ave 666496 max 666496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666496
Ave neighs/atom = 166.624
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 = 273.299039020741, Press = 1.18160009285718
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   -13158.071   -13158.071   -13301.051   -13301.051    276.60373    276.60373    66381.585    66381.585    1253.0271    1253.0271 
   15000    -13161.76    -13161.76   -13299.544   -13299.544    266.55238    266.55238    66529.537    66529.537   -751.65793   -751.65793 
Loop time of 45.6875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.891 ns/day, 12.691 hours/ns, 21.888 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.949     | 44.949     | 44.949     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13335    | 0.13335    | 0.13335    |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.51402    | 0.51402    | 0.51402    |   0.0 |  1.13
Other   |            | 0.09127    |            |       |  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:  669890 ave 669890 max 669890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669890
Ave neighs/atom = 167.472
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 = 273.160878148776, Press = -0.948183345337896
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    -13161.76    -13161.76   -13299.544   -13299.544    266.55238    266.55238    66529.537    66529.537   -751.65793   -751.65793 
   16000    -13158.53    -13158.53   -13299.901   -13299.901    273.49109    273.49109    66445.472    66445.472    407.19077    407.19077 
Loop time of 46.3151 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.865 ns/day, 12.865 hours/ns, 21.591 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.451     | 45.451     | 45.451     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18364    | 0.18364    | 0.18364    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.63905    | 0.63905    | 0.63905    |   0.0 |  1.38
Other   |            | 0.04154    |            |       |  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:  667572 ave 667572 max 667572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667572
Ave neighs/atom = 166.893
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 = 273.002904454953, Press = 1.73167768570328
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    -13158.53    -13158.53   -13299.901   -13299.901    273.49109    273.49109    66445.472    66445.472    407.19077    407.19077 
   17000   -13161.011   -13161.011   -13300.026   -13300.026    268.93419    268.93419    66475.744    66475.744    22.350815    22.350815 
Loop time of 49.4407 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.734 hours/ns, 20.226 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.777     | 48.777     | 48.777     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14279    | 0.14279    | 0.14279    |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44986    | 0.44986    | 0.44986    |   0.0 |  0.91
Other   |            | 0.07135    |            |       |  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:  668962 ave 668962 max 668962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668962
Ave neighs/atom = 167.24
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.981029639969, Press = -2.05262119391256
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   -13161.011   -13161.011   -13300.026   -13300.026    268.93419    268.93419    66475.744    66475.744    22.350815    22.350815 
   18000    -13159.59    -13159.59   -13299.271   -13299.271    270.22133    270.22133    66494.339    66494.339   -44.172979   -44.172979 
Loop time of 48.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.792 ns/day, 13.396 hours/ns, 20.736 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.49      | 47.49      | 47.49      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14212    | 0.14212    | 0.14212    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52212    | 0.52212    | 0.52212    |   0.0 |  1.08
Other   |            | 0.07164    |            |       |  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:  668718 ave 668718 max 668718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668718
Ave neighs/atom = 167.179
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 = 273.129691237432, Press = 5.74421793882573
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    -13159.59    -13159.59   -13299.271   -13299.271    270.22133    270.22133    66494.339    66494.339   -44.172979   -44.172979 
   19000   -13154.532   -13154.532   -13297.078   -13297.078     275.7635     275.7635    66457.887    66457.887    446.47232    446.47232 
Loop time of 45.2586 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 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    | 44.521     | 44.521     | 44.521     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4917     | 0.4917     | 0.4917     |   0.0 |  1.09
Other   |            | 0.0417     |            |       |  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:  668578 ave 668578 max 668578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668578
Ave neighs/atom = 167.144
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 = 273.192233086806, Press = -2.25253465511977
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   -13154.532   -13154.532   -13297.078   -13297.078     275.7635     275.7635    66457.887    66457.887    446.47232    446.47232 
   20000   -13159.584   -13159.584   -13300.315   -13300.315    272.25334    272.25334    66498.255    66498.255   -320.02877   -320.02877 
Loop time of 46.1625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.872 ns/day, 12.823 hours/ns, 21.663 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.186     | 45.186     | 45.186     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25386    | 0.25386    | 0.25386    |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.62082    | 0.62082    | 0.62082    |   0.0 |  1.34
Other   |            | 0.1014     |            |       |  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:  668446 ave 668446 max 668446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668446
Ave neighs/atom = 167.112
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 = 273.229213729482, Press = 2.08818123755395
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   -13159.584   -13159.584   -13300.315   -13300.315    272.25334    272.25334    66498.255    66498.255   -320.02877   -320.02877 
   21000   -13156.671   -13156.671   -13299.977   -13299.977    277.23631    277.23631     66427.78     66427.78    729.14382    729.14382 
Loop time of 45.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.886 ns/day, 12.727 hours/ns, 21.825 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.163     | 45.163     | 45.163     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46044    | 0.46044    | 0.46044    |   0.0 |  1.00
Other   |            | 0.04164    |            |       |  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:  668294 ave 668294 max 668294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668294
Ave neighs/atom = 167.073
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 = 273.232950435696, Press = -0.953791986405847
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   -13156.671   -13156.671   -13299.977   -13299.977    277.23631    277.23631     66427.78     66427.78    729.14382    729.14382 
   22000   -13162.748   -13162.748   -13301.882   -13301.882    269.16462    269.16462    66528.571    66528.571   -893.53391   -893.53391 
Loop time of 46.8437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.012 hours/ns, 21.348 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.035     | 46.035     | 46.035     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093431   | 0.093431   | 0.093431   |   0.0 |  0.20
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.6337     | 0.6337     | 0.6337     |   0.0 |  1.35
Other   |            | 0.0816     |            |       |  0.17

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:  669698 ave 669698 max 669698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669698
Ave neighs/atom = 167.424
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 = 273.214006825996, Press = 1.27091260715807
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   -13162.748   -13162.748   -13301.882   -13301.882    269.16462    269.16462    66528.571    66528.571   -893.53391   -893.53391 
   23000   -13157.544   -13157.544   -13300.361   -13300.361    276.29031    276.29031    66432.639    66432.639    557.47212    557.47212 
Loop time of 42.7485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.875 hours/ns, 23.393 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.099     | 42.099     | 42.099     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20768    | 0.20768    | 0.20768    |   0.0 |  0.49
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.39043    | 0.39043    | 0.39043    |   0.0 |  0.91
Other   |            | 0.05169    |            |       |  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:  667338 ave 667338 max 667338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667338
Ave neighs/atom = 166.834
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
66477.1325689984

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0