# 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 4.4687884375453*${_u_distance}
variable latticeconst_converted equal 4.4687884375453*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.4687884375453
Lattice spacing in x,y,z = 4.46879 4.46879 4.46879
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000319004 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * K
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 89242.0183577871    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*1*${_u_distance})
variable      V0_metal equal 89242.0183577871/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 89242.0183577871*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 89242.0183577871 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8703.6544   -8703.6544   -8784.5696   -8784.5696       313.15       313.15    89242.018    89242.018    968.43437    968.43437 
    1000   -8730.6729   -8730.6729   -8820.9064   -8820.9064    349.21279    349.21279    89271.695    89271.695    1207.4901    1207.4901 
Loop time of 25.3265 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.411 ns/day, 7.035 hours/ns, 39.484 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.69      | 24.69      | 24.69      |   0.0 | 97.49
Neigh   | 0.28197    | 0.28197    | 0.28197    |   0.0 |  1.11
Comm    | 0.15161    | 0.15161    | 0.15161    |   0.0 |  0.60
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18677    | 0.18677    | 0.18677    |   0.0 |  0.74
Other   |            | 0.01593    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12511 ave 12511 max 12511 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:  1.63783e+06 ave 1.63783e+06 max 1.63783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637826
Ave neighs/atom = 818.913
Neighbor list builds = 3
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8730.6729   -8730.6729   -8820.9064   -8820.9064    349.21279    349.21279    89271.695    89271.695    1207.4901    1207.4901 
    2000   -8791.3881   -8791.3881   -8874.4356   -8874.4356    321.40207    321.40207     89101.96     89101.96   -148.86635   -148.86635 
Loop time of 24.96 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.462 ns/day, 6.933 hours/ns, 40.064 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.082     | 24.082     | 24.082     |   0.0 | 96.48
Neigh   | 0.50492    | 0.50492    | 0.50492    |   0.0 |  2.02
Comm    | 0.18983    | 0.18983    | 0.18983    |   0.0 |  0.76
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.14777    | 0.14777    | 0.14777    |   0.0 |  0.59
Other   |            | 0.03574    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12163 ave 12163 max 12163 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:  1.63751e+06 ave 1.63751e+06 max 1.63751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637514
Ave neighs/atom = 818.757
Neighbor list builds = 5
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8791.3881   -8791.3881   -8874.4356   -8874.4356    321.40207    321.40207     89101.96     89101.96   -148.86635   -148.86635 
    3000   -8808.5339   -8808.5339    -8889.337    -8889.337     312.7163     312.7163    88964.395    88964.395    588.26807    588.26807 
Loop time of 25.4368 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.397 ns/day, 7.066 hours/ns, 39.313 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.835     | 24.835     | 24.835     |   0.0 | 97.63
Neigh   | 0.29136    | 0.29136    | 0.29136    |   0.0 |  1.15
Comm    | 0.12777    | 0.12777    | 0.12777    |   0.0 |  0.50
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.14682    | 0.14682    | 0.14682    |   0.0 |  0.58
Other   |            | 0.03571    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12113 ave 12113 max 12113 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:  1.63573e+06 ave 1.63573e+06 max 1.63573e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635734
Ave neighs/atom = 817.867
Neighbor list builds = 3
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8808.5339   -8808.5339    -8889.337    -8889.337     312.7163     312.7163    88964.395    88964.395    588.26807    588.26807 
    4000   -8814.3174   -8814.3174    -8900.823    -8900.823    334.78559    334.78559    88924.757    88924.757    253.73362    253.73362 
Loop time of 23.5944 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.662 ns/day, 6.554 hours/ns, 42.383 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.096     | 23.096     | 23.096     |   0.0 | 97.89
Neigh   | 0.18701    | 0.18701    | 0.18701    |   0.0 |  0.79
Comm    | 0.14782    | 0.14782    | 0.14782    |   0.0 |  0.63
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14745    | 0.14745    | 0.14745    |   0.0 |  0.62
Other   |            | 0.01593    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12095 ave 12095 max 12095 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:  1.63693e+06 ave 1.63693e+06 max 1.63693e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636926
Ave neighs/atom = 818.463
Neighbor list builds = 3
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8814.3174   -8814.3174    -8900.823    -8900.823    334.78559    334.78559    88924.757    88924.757    253.73362    253.73362 
    5000   -8821.3853   -8821.3853   -8900.5359   -8900.5359     306.3212     306.3212    88850.121    88850.121    1088.9377    1088.9377 
Loop time of 24.7977 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.484 ns/day, 6.888 hours/ns, 40.326 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    | 24.506     | 24.506     | 24.506     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16739    | 0.16739    | 0.16739    |   0.0 |  0.68
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.10814    | 0.10814    | 0.10814    |   0.0 |  0.44
Other   |            | 0.01582    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12105 ave 12105 max 12105 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:  1.63461e+06 ave 1.63461e+06 max 1.63461e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1634610
Ave neighs/atom = 817.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.092448751927, Press = -13.8769426982253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8821.3853   -8821.3853   -8900.5359   -8900.5359     306.3212     306.3212    88850.121    88850.121    1088.9377    1088.9377 
    6000   -8817.9569   -8817.9569   -8900.3543   -8900.3543    318.88655    318.88655    88895.376    88895.376    668.53486    668.53486 
Loop time of 24.4855 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.529 ns/day, 6.802 hours/ns, 40.840 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.159     | 24.159     | 24.159     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1281     | 0.1281     | 0.1281     |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18275    | 0.18275    | 0.18275    |   0.0 |  0.75
Other   |            | 0.01575    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12123 ave 12123 max 12123 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:  1.63753e+06 ave 1.63753e+06 max 1.63753e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637528
Ave neighs/atom = 818.764
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 = 314.045750188125, Press = -3.27467728702735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8817.9569   -8817.9569   -8900.3543   -8900.3543    318.88655    318.88655    88895.376    88895.376    668.53486    668.53486 
    7000   -8821.5355   -8821.5355   -8902.4888   -8902.4888    313.29769    313.29769    88895.797    88895.797    530.83924    530.83924 
Loop time of 24.2872 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.557 ns/day, 6.746 hours/ns, 41.174 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.893     | 23.893     | 23.893     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14741    | 0.14741    | 0.14741    |   0.0 |  0.61
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.23093    | 0.23093    | 0.23093    |   0.0 |  0.95
Other   |            | 0.01596    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12125 ave 12125 max 12125 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:  1.63649e+06 ave 1.63649e+06 max 1.63649e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636490
Ave neighs/atom = 818.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.845743290571, Press = 0.606185065288202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8821.5355   -8821.5355   -8902.4888   -8902.4888    313.29769    313.29769    88895.797    88895.797    530.83924    530.83924 
    8000   -8818.3594   -8818.3594   -8900.2085   -8900.2085    316.76422    316.76422    88920.207    88920.207    351.20867    351.20867 
Loop time of 25.0253 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.453 ns/day, 6.951 hours/ns, 39.960 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.602     | 24.602     | 24.602     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24705    | 0.24705    | 0.24705    |   0.0 |  0.99
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16039    | 0.16039    | 0.16039    |   0.0 |  0.64
Other   |            | 0.01586    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12109 ave 12109 max 12109 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:  1.63646e+06 ave 1.63646e+06 max 1.63646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636462
Ave neighs/atom = 818.231
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.808968324439, Press = -2.02157487253297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8818.3594   -8818.3594   -8900.2085   -8900.2085    316.76422    316.76422    88920.207    88920.207    351.20867    351.20867 
    9000    -8820.911    -8820.911   -8898.9269   -8898.9269    301.92975    301.92975    88892.396    88892.396    640.12653    640.12653 
Loop time of 25.249 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.422 ns/day, 7.014 hours/ns, 39.606 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.805     | 24.805     | 24.805     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2276     | 0.2276     | 0.2276     |   0.0 |  0.90
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2009     | 0.2009     | 0.2009     |   0.0 |  0.80
Other   |            | 0.01595    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12125 ave 12125 max 12125 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:  1.63554e+06 ave 1.63554e+06 max 1.63554e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635538
Ave neighs/atom = 817.769
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 = 312.60650965082, Press = -2.10325849585972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8820.911    -8820.911   -8898.9269   -8898.9269    301.92975    301.92975    88892.396    88892.396    640.12653    640.12653 
   10000    -8819.678    -8819.678   -8901.2329   -8901.2329    315.62589    315.62589    88905.001    88905.001    385.61087    385.61087 
Loop time of 24.5921 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.513 ns/day, 6.831 hours/ns, 40.663 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.167     | 24.167     | 24.167     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14778    | 0.14778    | 0.14778    |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22117    | 0.22117    | 0.22117    |   0.0 |  0.90
Other   |            | 0.05599    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12113 ave 12113 max 12113 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:  1.63696e+06 ave 1.63696e+06 max 1.63696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636956
Ave neighs/atom = 818.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.732290791912, Press = -3.77033213715064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -8819.678    -8819.678   -8901.2329   -8901.2329    315.62589    315.62589    88905.001    88905.001    385.61087    385.61087 
   11000   -8816.0341   -8816.0341   -8900.3629   -8900.3629    326.36096    326.36096    88896.939    88896.939    625.79457    625.79457 
Loop time of 23.8597 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.621 ns/day, 6.628 hours/ns, 41.912 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.453     | 23.453     | 23.453     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15119    | 0.15119    | 0.15119    |   0.0 |  0.63
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20006    | 0.20006    | 0.20006    |   0.0 |  0.84
Other   |            | 0.05576    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12107 ave 12107 max 12107 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:  1.63601e+06 ave 1.63601e+06 max 1.63601e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636010
Ave neighs/atom = 818.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.936631479178, Press = -2.16746300897106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8816.0341   -8816.0341   -8900.3629   -8900.3629    326.36096    326.36096    88896.939    88896.939    625.79457    625.79457 
   12000   -8820.6761   -8820.6761   -8900.7037   -8900.7037      309.715      309.715    88927.486    88927.486    93.047246    93.047246 
Loop time of 24.0281 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.596 ns/day, 6.674 hours/ns, 41.618 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.515     | 23.515     | 23.515     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19703    | 0.19703    | 0.19703    |   0.0 |  0.82
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27996    | 0.27996    | 0.27996    |   0.0 |  1.17
Other   |            | 0.03569    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12101 ave 12101 max 12101 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:  1.63691e+06 ave 1.63691e+06 max 1.63691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636910
Ave neighs/atom = 818.455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.254864206647, Press = -0.564809435092449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8820.6761   -8820.6761   -8900.7037   -8900.7037      309.715      309.715    88927.486    88927.486    93.047246    93.047246 
   13000   -8817.2597   -8817.2597   -8899.9718   -8899.9718    320.10437    320.10437    88937.339    88937.339    26.241002    26.241002 
Loop time of 24.5753 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.516 ns/day, 6.826 hours/ns, 40.691 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.321     | 24.321     | 24.321     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10723    | 0.10723    | 0.10723    |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13103    | 0.13103    | 0.13103    |   0.0 |  0.53
Other   |            | 0.01584    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12101 ave 12101 max 12101 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:  1.63578e+06 ave 1.63578e+06 max 1.63578e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635780
Ave neighs/atom = 817.89
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.51645967996, Press = 0.840451146096574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8817.2597   -8817.2597   -8899.9718   -8899.9718    320.10437    320.10437    88937.339    88937.339    26.241002    26.241002 
   14000   -8824.4128   -8824.4128    -8901.998    -8901.998    300.26283    300.26283    88965.205    88965.205   -601.12134   -601.12134 
Loop time of 24.1529 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.577 ns/day, 6.709 hours/ns, 41.403 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.77      | 23.77      | 23.77      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20676    | 0.20676    | 0.20676    |   0.0 |  0.86
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14087    | 0.14087    | 0.14087    |   0.0 |  0.58
Other   |            | 0.03558    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12081 ave 12081 max 12081 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:  1.63544e+06 ave 1.63544e+06 max 1.63544e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635440
Ave neighs/atom = 817.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.405038372045, Press = 0.416050332457517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8824.4128   -8824.4128    -8901.998    -8901.998    300.26283    300.26283    88965.205    88965.205   -601.12134   -601.12134 
   15000   -8818.9427   -8818.9427   -8899.7376   -8899.7376    312.68466    312.68466    88927.714    88927.714    189.44101    189.44101 
Loop time of 23.1316 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.735 ns/day, 6.425 hours/ns, 43.231 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.661     | 22.661     | 22.661     |   0.0 | 97.97
Neigh   | 0.1177     | 0.1177     | 0.1177     |   0.0 |  0.51
Comm    | 0.12692    | 0.12692    | 0.12692    |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15035    | 0.15035    | 0.15035    |   0.0 |  0.65
Other   |            | 0.0757     |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12103 ave 12103 max 12103 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:  1.63454e+06 ave 1.63454e+06 max 1.63454e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1634544
Ave neighs/atom = 817.272
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.150459152928, Press = 1.86155024572461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8818.9427   -8818.9427   -8899.7376   -8899.7376    312.68466    312.68466    88927.714    88927.714    189.44101    189.44101 
   16000   -8817.6631   -8817.6631   -8900.1479   -8900.1479    319.22473    319.22473    88903.174    88903.174    615.34515    615.34515 
Loop time of 22.219 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.889 ns/day, 6.172 hours/ns, 45.007 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.805     | 21.805     | 21.805     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22749    | 0.22749    | 0.22749    |   0.0 |  1.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1707     | 0.1707     | 0.1707     |   0.0 |  0.77
Other   |            | 0.01568    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12121 ave 12121 max 12121 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:  1.63567e+06 ave 1.63567e+06 max 1.63567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635670
Ave neighs/atom = 817.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.99350911558, Press = 2.99905955261429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8817.6631   -8817.6631   -8900.1479   -8900.1479    319.22473    319.22473    88903.174    88903.174    615.34515    615.34515 
   17000   -8819.4161   -8819.4161   -8900.8502   -8900.8502    315.15845    315.15845    88857.822    88857.822    1091.0499    1091.0499 
Loop time of 22.8228 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.786 ns/day, 6.340 hours/ns, 43.816 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.448     | 22.448     | 22.448     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10698    | 0.10698    | 0.10698    |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23164    | 0.23164    | 0.23164    |   0.0 |  1.01
Other   |            | 0.03586    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12117 ave 12117 max 12117 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:  1.63617e+06 ave 1.63617e+06 max 1.63617e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636172
Ave neighs/atom = 818.086
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.356115798842, Press = 2.12872139458345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8819.4161   -8819.4161   -8900.8502   -8900.8502    315.15845    315.15845    88857.822    88857.822    1091.0499    1091.0499 
   18000   -8819.1384   -8819.1384   -8901.8515   -8901.8515    320.10805    320.10805    88833.707    88833.707     1312.615     1312.615 
Loop time of 22.0281 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.922 ns/day, 6.119 hours/ns, 45.397 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.565     | 21.565     | 21.565     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15917    | 0.15917    | 0.15917    |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28756    | 0.28756    | 0.28756    |   0.0 |  1.31
Other   |            | 0.01604    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12117 ave 12117 max 12117 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:  1.63727e+06 ave 1.63727e+06 max 1.63727e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637272
Ave neighs/atom = 818.636
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.371278737082, Press = 1.3354553042466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8819.1384   -8819.1384   -8901.8515   -8901.8515    320.10805    320.10805    88833.707    88833.707     1312.615     1312.615 
   19000   -8818.8643   -8818.8643   -8899.3605   -8899.3605    311.52842    311.52842    88903.203    88903.203    637.22364    637.22364 
Loop time of 19.0409 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.538 ns/day, 5.289 hours/ns, 52.518 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.714     | 18.714     | 18.714     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11636    | 0.11636    | 0.11636    |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19472    | 0.19472    | 0.19472    |   0.0 |  1.02
Other   |            | 0.01606    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12093 ave 12093 max 12093 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:  1.63782e+06 ave 1.63782e+06 max 1.63782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637816
Ave neighs/atom = 818.908
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.594561382785, Press = 1.06275229977704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8818.8643   -8818.8643   -8899.3605   -8899.3605    311.52842    311.52842    88903.203    88903.203    637.22364    637.22364 
   20000   -8818.4547   -8818.4547    -8900.732    -8900.732    318.42169    318.42169    88910.166    88910.166    448.84642    448.84642 
Loop time of 20.8066 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.153 ns/day, 5.780 hours/ns, 48.062 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.399     | 20.399     | 20.399     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14715    | 0.14715    | 0.14715    |   0.0 |  0.71
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.24479    | 0.24479    | 0.24479    |   0.0 |  1.18
Other   |            | 0.0157     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12109 ave 12109 max 12109 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:  1.63641e+06 ave 1.63641e+06 max 1.63641e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636414
Ave neighs/atom = 818.207
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.528682703847, Press = 0.9062281767024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8818.4547   -8818.4547    -8900.732    -8900.732    318.42169    318.42169    88910.166    88910.166    448.84642    448.84642 
   21000   -8823.5165   -8823.5165   -8902.2152   -8902.2152    304.57206    304.57206    88869.452    88869.452    682.44509    682.44509 
Loop time of 20.3998 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.235 ns/day, 5.667 hours/ns, 49.020 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.087     | 20.087     | 20.087     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12618    | 0.12618    | 0.12618    |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15134    | 0.15134    | 0.15134    |   0.0 |  0.74
Other   |            | 0.03565    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12097 ave 12097 max 12097 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:  1.6359e+06 ave 1.6359e+06 max 1.6359e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1635896
Ave neighs/atom = 817.948
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.384510109586, Press = 0.283992997935958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8823.5165   -8823.5165   -8902.2152   -8902.2152    304.57206    304.57206    88869.452    88869.452    682.44509    682.44509 
   22000   -8817.1167   -8817.1167    -8899.507    -8899.507    318.85901    318.85901     88876.68     88876.68    955.38428    955.38428 
Loop time of 19.7999 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.364 ns/day, 5.500 hours/ns, 50.505 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.457     | 19.457     | 19.457     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11607    | 0.11607    | 0.11607    |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21147    | 0.21147    | 0.21147    |   0.0 |  1.07
Other   |            | 0.01556    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12105 ave 12105 max 12105 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:  1.63729e+06 ave 1.63729e+06 max 1.63729e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637294
Ave neighs/atom = 818.647
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.355910013321, Press = 1.02850051958823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8817.1167   -8817.1167    -8899.507    -8899.507    318.85901    318.85901     88876.68     88876.68    955.38428    955.38428 
   23000   -8820.3221   -8820.3221   -8900.6102   -8900.6102    310.72316    310.72316    88816.589    88816.589       1754.3       1754.3 
Loop time of 21.1562 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.084 ns/day, 5.877 hours/ns, 47.267 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.803     | 20.803     | 20.803     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12656    | 0.12656    | 0.12656    |   0.0 |  0.60
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.15121    | 0.15121    | 0.15121    |   0.0 |  0.71
Other   |            | 0.07577    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12131 ave 12131 max 12131 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:  1.63696e+06 ave 1.63696e+06 max 1.63696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1636958
Ave neighs/atom = 818.479
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.32417573947, Press = 1.18982268876144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8820.3221   -8820.3221   -8900.6102   -8900.6102    310.72316    310.72316    88816.589    88816.589       1754.3       1754.3 
   24000   -8823.5029   -8823.5029   -8902.3798   -8902.3798    305.26172    305.26172    88810.165    88810.165    1767.5522    1767.5522 
Loop time of 21.0566 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.103 ns/day, 5.849 hours/ns, 47.491 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.662     | 20.662     | 20.662     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18685    | 0.18685    | 0.18685    |   0.0 |  0.89
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17143    | 0.17143    | 0.17143    |   0.0 |  0.81
Other   |            | 0.03576    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12121 ave 12121 max 12121 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:  1.63778e+06 ave 1.63778e+06 max 1.63778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637784
Ave neighs/atom = 818.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.288365890106, Press = 0.428334874954627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8823.5029   -8823.5029   -8902.3798   -8902.3798    305.26172    305.26172    88810.165    88810.165    1767.5522    1767.5522 
   25000   -8819.0735   -8819.0735   -8901.2372   -8901.2372    317.98201    317.98201    88876.543    88876.543    795.98655    795.98655 
Loop time of 21.1929 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.077 ns/day, 5.887 hours/ns, 47.186 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.856     | 20.856     | 20.856     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14652    | 0.14652    | 0.14652    |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17414    | 0.17414    | 0.17414    |   0.0 |  0.82
Other   |            | 0.01572    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12097 ave 12097 max 12097 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:  1.63776e+06 ave 1.63776e+06 max 1.63776e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1637760
Ave neighs/atom = 818.88
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
88935.2056643651

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0