# 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 3.323440730571747*${_u_distance}
variable latticeconst_converted equal 3.323440730571747*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344073057175
Lattice spacing in x,y,z = 3.32344 3.32344 3.32344
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.2344 33.2344 33.2344)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00022316 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_907764821792_000-files/b'coeff.Ta.OpenKim.meam.spline' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2612794193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2612794193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2612794193 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16081.508   -16081.508    -16146.92    -16146.92       253.15       253.15    36708.261    36708.261    1903.3384    1903.3384 
    1000   -16012.785   -16012.785   -16078.296   -16078.296    253.53454    253.53454    36756.817    36756.817    3359.4254    3359.4254 
Loop time of 159.473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.542 ns/day, 44.298 hours/ns, 6.271 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.17     | 159.17     | 159.17     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044998   | 0.044998   | 0.044998   |   0.0 |  0.03
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.24755    | 0.24755    | 0.24755    |   0.0 |  0.16
Other   |            | 0.01204    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16012.785   -16012.785   -16078.296   -16078.296    253.53454    253.53454    36756.817    36756.817    3359.4254    3359.4254 
    2000   -16014.185   -16014.185   -16080.693   -16080.693    257.39214    257.39214      36849.9      36849.9   -1901.1106   -1901.1106 
Loop time of 168.157 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.514 ns/day, 46.710 hours/ns, 5.947 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.63     | 167.63     | 167.63     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0654     | 0.0654     | 0.0654     |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36561    | 0.36561    | 0.36561    |   0.0 |  0.22
Other   |            | 0.09314    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107192 ave 107192 max 107192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214384 ave 214384 max 214384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214384
Ave neighs/atom = 107.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16014.185   -16014.185   -16080.693   -16080.693    257.39214    257.39214      36849.9      36849.9   -1901.1106   -1901.1106 
    3000   -16015.189   -16015.189   -16079.756   -16079.756    249.88008    249.88008     36801.32     36801.32    642.98417    642.98417 
Loop time of 137.543 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.628 ns/day, 38.207 hours/ns, 7.270 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.26     | 137.26     | 137.26     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044881   | 0.044881   | 0.044881   |   0.0 |  0.03
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20777    | 0.20777    | 0.20777    |   0.0 |  0.15
Other   |            | 0.03168    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106712 ave 106712 max 106712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213424 ave 213424 max 213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.712
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16015.189   -16015.189   -16079.756   -16079.756    249.88008    249.88008     36801.32     36801.32    642.98417    642.98417 
    4000    -16017.25    -16017.25   -16083.031   -16083.031    254.57873    254.57873    36815.138    36815.138   -518.71267   -518.71267 
Loop time of 148.686 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.302 hours/ns, 6.726 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.46     | 148.46     | 148.46     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02506    | 0.02506    | 0.02506    |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18469    | 0.18469    | 0.18469    |   0.0 |  0.12
Other   |            | 0.01197    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106784 ave 106784 max 106784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213568 ave 213568 max 213568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213568
Ave neighs/atom = 106.784
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -16017.25    -16017.25   -16083.031   -16083.031    254.57873    254.57873    36815.138    36815.138   -518.71267   -518.71267 
    5000   -16013.725   -16013.725   -16084.471   -16084.471    273.79386    273.79386    36824.211    36824.211   -811.65107   -811.65107 
Loop time of 142.502 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.584 hours/ns, 7.017 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.16     | 142.16     | 142.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10508    | 0.10508    | 0.10508    |   0.0 |  0.07
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.22652    | 0.22652    | 0.22652    |   0.0 |  0.16
Other   |            | 0.01174    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106712 ave 106712 max 106712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213424 ave 213424 max 213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.712
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 = 255.337457863494, Press = 35.7817675535089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16013.725   -16013.725   -16084.471   -16084.471    273.79386    273.79386    36824.211    36824.211   -811.65107   -811.65107 
    6000   -16015.485   -16015.485   -16084.717   -16084.717    267.93578    267.93578    36803.284    36803.284    108.45625    108.45625 
Loop time of 135.441 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.638 ns/day, 37.622 hours/ns, 7.383 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.15     | 135.15     | 135.15     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10509    | 0.10509    | 0.10509    |   0.0 |  0.08
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1521     | 0.1521     | 0.1521     |   0.0 |  0.11
Other   |            | 0.03187    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106905 ave 106905 max 106905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213810 ave 213810 max 213810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213810
Ave neighs/atom = 106.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.918515365863, Press = -15.7503798292348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16015.485   -16015.485   -16084.717   -16084.717    267.93578    267.93578    36803.284    36803.284    108.45625    108.45625 
    7000   -16017.795   -16017.795   -16079.388   -16079.388    238.37243    238.37243    36851.604    36851.604   -1935.6995   -1935.6995 
Loop time of 158.692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.544 ns/day, 44.081 hours/ns, 6.302 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.19     | 158.19     | 158.19     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065157   | 0.065157   | 0.065157   |   0.0 |  0.04
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.38922    | 0.38922    | 0.38922    |   0.0 |  0.25
Other   |            | 0.04787    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107012 ave 107012 max 107012 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214024 ave 214024 max 214024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214024
Ave neighs/atom = 107.012
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 = 252.810578054993, Press = 13.8834055451054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16017.795   -16017.795   -16079.388   -16079.388    238.37243    238.37243    36851.604    36851.604   -1935.6995   -1935.6995 
    8000   -16014.003   -16014.003   -16082.955   -16082.955    266.85419    266.85419    36823.129    36823.129   -853.08455   -853.08455 
Loop time of 162.888 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.530 ns/day, 45.247 hours/ns, 6.139 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.42     | 162.42     | 162.42     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04536    | 0.04536    | 0.04536    |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39143    | 0.39143    | 0.39143    |   0.0 |  0.24
Other   |            | 0.03193    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106254 ave 106254 max 106254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212508 ave 212508 max 212508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212508
Ave neighs/atom = 106.254
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 = 252.703873827118, Press = 17.1168565847725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16014.003   -16014.003   -16082.955   -16082.955    266.85419    266.85419    36823.129    36823.129   -853.08455   -853.08455 
    9000   -16017.296   -16017.296   -16081.184   -16081.184    247.25221    247.25221    36790.398    36790.398    1044.1095    1044.1095 
Loop time of 139.564 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.619 ns/day, 38.768 hours/ns, 7.165 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.27     | 139.27     | 139.27     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04497    | 0.04497    | 0.04497    |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17997    | 0.17997    | 0.17997    |   0.0 |  0.13
Other   |            | 0.0719     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106823 ave 106823 max 106823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213646 ave 213646 max 213646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213646
Ave neighs/atom = 106.823
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 = 252.750257154751, Press = -1.65854694060665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16017.296   -16017.296   -16081.184   -16081.184    247.25221    247.25221    36790.398    36790.398    1044.1095    1044.1095 
   10000   -16014.697   -16014.697   -16085.068   -16085.068    272.34286    272.34286    36782.594    36782.594    1389.3958    1389.3958 
Loop time of 126.257 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.684 ns/day, 35.071 hours/ns, 7.920 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.99     | 125.99     | 125.99     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064709   | 0.064709   | 0.064709   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19145    | 0.19145    | 0.19145    |   0.0 |  0.15
Other   |            | 0.01174    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106990 ave 106990 max 106990 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213980 ave 213980 max 213980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213980
Ave neighs/atom = 106.99
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 = 252.498556911867, Press = 6.74856451809313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16014.697   -16014.697   -16085.068   -16085.068    272.34286    272.34286    36782.594    36782.594    1389.3958    1389.3958 
   11000   -16015.912   -16015.912    -16076.47    -16076.47    234.36379    234.36379    36761.601    36761.601    2866.5251    2866.5251 
Loop time of 140.419 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.615 ns/day, 39.005 hours/ns, 7.122 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.1      | 140.1      | 140.1      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044819   | 0.044819   | 0.044819   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26219    | 0.26219    | 0.26219    |   0.0 |  0.19
Other   |            | 0.01187    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107356 ave 107356 max 107356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214712 ave 214712 max 214712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214712
Ave neighs/atom = 107.356
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 = 252.654244106515, Press = 7.66402531220249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16015.912   -16015.912    -16076.47    -16076.47    234.36379    234.36379    36761.601    36761.601    2866.5251    2866.5251 
   12000   -16010.933   -16010.933   -16082.622   -16082.622    277.44572    277.44572    36841.704    36841.704   -1419.3669   -1419.3669 
Loop time of 140.951 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.613 ns/day, 39.153 hours/ns, 7.095 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.75     | 140.75     | 140.75     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030617   | 0.030617   | 0.030617   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15318    | 0.15318    | 0.15318    |   0.0 |  0.11
Other   |            | 0.0119     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107042 ave 107042 max 107042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214084 ave 214084 max 214084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214084
Ave neighs/atom = 107.042
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 = 252.823867061607, Press = 11.6112089151511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16010.933   -16010.933   -16082.622   -16082.622    277.44572    277.44572    36841.704    36841.704   -1419.3669   -1419.3669 
   13000   -16016.197   -16016.197   -16080.116   -16080.116    247.37404    247.37404      36819.3      36819.3   -497.94091   -497.94091 
Loop time of 139.955 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.61     | 139.61     | 139.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044643   | 0.044643   | 0.044643   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26426    | 0.26426    | 0.26426    |   0.0 |  0.19
Other   |            | 0.03184    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106692 ave 106692 max 106692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213384 ave 213384 max 213384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213384
Ave neighs/atom = 106.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.09029599196, Press = 2.37128886298279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16016.197   -16016.197   -16080.116   -16080.116    247.37404    247.37404      36819.3      36819.3   -497.94091   -497.94091 
   14000   -16016.647   -16016.647   -16079.973   -16079.973    245.07724    245.07724     36808.21     36808.21    359.51898    359.51898 
Loop time of 132.604 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.652 ns/day, 36.835 hours/ns, 7.541 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.35     | 132.35     | 132.35     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034352   | 0.034352   | 0.034352   |   0.0 |  0.03
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.18965    | 0.18965    | 0.18965    |   0.0 |  0.14
Other   |            | 0.03182    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106683 ave 106683 max 106683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213366 ave 213366 max 213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.683
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 = 252.888504566016, Press = 2.07189868393018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16016.647   -16016.647   -16079.973   -16079.973    245.07724    245.07724     36808.21     36808.21    359.51898    359.51898 
   15000   -16014.887   -16014.887   -16081.054   -16081.054    256.07332    256.07332    36815.504    36815.504   -183.83764   -183.83764 
Loop time of 144.802 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.223 hours/ns, 6.906 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.54     | 144.54     | 144.54     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044994   | 0.044994   | 0.044994   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16966    | 0.16966    | 0.16966    |   0.0 |  0.12
Other   |            | 0.0516     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106814 ave 106814 max 106814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213628 ave 213628 max 213628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213628
Ave neighs/atom = 106.814
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 = 252.969702420112, Press = 3.98214518790539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16014.887   -16014.887   -16081.054   -16081.054    256.07332    256.07332    36815.504    36815.504   -183.83764   -183.83764 
   16000   -16015.173   -16015.173   -16081.592   -16081.592    257.04535    257.04535     36797.38     36797.38     624.1224     624.1224 
Loop time of 133.978 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.645 ns/day, 37.216 hours/ns, 7.464 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.48     | 133.48     | 133.48     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12496    | 0.12496    | 0.12496    |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32027    | 0.32027    | 0.32027    |   0.0 |  0.24
Other   |            | 0.05166    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106828 ave 106828 max 106828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213656 ave 213656 max 213656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213656
Ave neighs/atom = 106.828
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02268215199, Press = 5.11577363421956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16015.173   -16015.173   -16081.592   -16081.592    257.04535    257.04535     36797.38     36797.38     624.1224     624.1224 
   17000   -16013.636   -16013.636   -16080.181   -16080.181    257.53531    257.53531    36813.626    36813.626    21.965514    21.965514 
Loop time of 123.717 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.366 hours/ns, 8.083 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.49     | 123.49     | 123.49     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064881   | 0.064881   | 0.064881   |   0.0 |  0.05
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.11
Other   |            | 0.03168    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107016 ave 107016 max 107016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214032 ave 214032 max 214032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214032
Ave neighs/atom = 107.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.055214645518, Press = -0.987723914637931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16013.636   -16013.636   -16080.181   -16080.181    257.53531    257.53531    36813.626    36813.626    21.965514    21.965514 
   18000    -16015.82    -16015.82   -16082.862   -16082.862    259.46035    259.46035    36854.852    36854.852   -2457.3625   -2457.3625 
Loop time of 122.83 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.703 ns/day, 34.119 hours/ns, 8.141 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.47     | 122.47     | 122.47     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084841   | 0.084841   | 0.084841   |   0.0 |  0.07
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22143    | 0.22143    | 0.22143    |   0.0 |  0.18
Other   |            | 0.05195    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106835 ave 106835 max 106835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213670 ave 213670 max 213670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213670
Ave neighs/atom = 106.835
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 = 253.127395482655, Press = 0.404885149027601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16015.82    -16015.82   -16082.862   -16082.862    259.46035    259.46035    36854.852    36854.852   -2457.3625   -2457.3625 
   19000   -16016.085   -16016.085   -16079.336   -16079.336    244.78843    244.78843    36799.032    36799.032     578.1125     578.1125 
Loop time of 117.939 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.733 ns/day, 32.761 hours/ns, 8.479 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.61     | 117.61     | 117.61     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084635   | 0.084635   | 0.084635   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20941    | 0.20941    | 0.20941    |   0.0 |  0.18
Other   |            | 0.02992    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106612 ave 106612 max 106612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213224 ave 213224 max 213224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213224
Ave neighs/atom = 106.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.16708857802, Press = 4.95159479467962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16016.085   -16016.085   -16079.336   -16079.336    244.78843    244.78843    36799.032    36799.032     578.1125     578.1125 
   20000   -16016.504   -16016.504   -16081.081   -16081.081    249.91886    249.91886    36815.873    36815.873   -80.793533   -80.793533 
Loop time of 116.985 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.739 ns/day, 32.496 hours/ns, 8.548 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.61     | 116.61     | 116.61     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09473    | 0.09473    | 0.09473    |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26347    | 0.26347    | 0.26347    |   0.0 |  0.23
Other   |            | 0.01169    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106748 ave 106748 max 106748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213496 ave 213496 max 213496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213496
Ave neighs/atom = 106.748
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159128547598, Press = 3.64514754650456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16016.504   -16016.504   -16081.081   -16081.081    249.91886    249.91886    36815.873    36815.873   -80.793533   -80.793533 
   21000   -16015.331   -16015.331    -16079.63    -16079.63    248.84472    248.84472    36732.566    36732.566    4143.3381    4143.3381 
Loop time of 119.378 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.724 ns/day, 33.161 hours/ns, 8.377 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.1      | 119.1      | 119.1      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06481    | 0.06481    | 0.06481    |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19937    | 0.19937    | 0.19937    |   0.0 |  0.17
Other   |            | 0.01193    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106725 ave 106725 max 106725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213450 ave 213450 max 213450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213450
Ave neighs/atom = 106.725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.163848396899, Press = -0.413127832688285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16015.331   -16015.331    -16079.63    -16079.63    248.84472    248.84472    36732.566    36732.566    4143.3381    4143.3381 
   22000   -16017.236   -16017.236   -16081.541   -16081.541    248.86525    248.86525    36812.322    36812.322   -87.130431   -87.130431 
Loop time of 129.532 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.667 ns/day, 35.981 hours/ns, 7.720 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.22     | 129.22     | 129.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044649   | 0.044649   | 0.044649   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23193    | 0.23193    | 0.23193    |   0.0 |  0.18
Other   |            | 0.03174    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107275 ave 107275 max 107275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214550 ave 214550 max 214550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214550
Ave neighs/atom = 107.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.165966720207, Press = 1.40644574654002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16017.236   -16017.236   -16081.541   -16081.541    248.86525    248.86525    36812.322    36812.322   -87.130431   -87.130431 
   23000   -16016.241   -16016.241   -16075.694   -16075.694    230.08956    230.08956    36876.872    36876.872   -3054.8073   -3054.8073 
Loop time of 122.471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.705 ns/day, 34.020 hours/ns, 8.165 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.23     | 122.23     | 122.23     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024349   | 0.024349   | 0.024349   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20576    | 0.20576    | 0.20576    |   0.0 |  0.17
Other   |            | 0.01204    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106683 ave 106683 max 106683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213366 ave 213366 max 213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.683
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.177332638641, Press = 0.650730907273435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16016.241   -16016.241   -16075.694   -16075.694    230.08956    230.08956    36876.872    36876.872   -3054.8073   -3054.8073 
   24000   -16013.227   -16013.227   -16079.307   -16079.307    255.73566    255.73566    36800.644    36800.644    712.71112    712.71112 
Loop time of 127.987 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.675 ns/day, 35.552 hours/ns, 7.813 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.74     | 127.74     | 127.74     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064712   | 0.064712   | 0.064712   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17057    | 0.17057    | 0.17057    |   0.0 |  0.13
Other   |            | 0.01181    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106260 ave 106260 max 106260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212520 ave 212520 max 212520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212520
Ave neighs/atom = 106.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.129845634481, Press = 3.23764957773689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16013.227   -16013.227   -16079.307   -16079.307    255.73566    255.73566    36800.644    36800.644    712.71112    712.71112 
   25000   -16015.381   -16015.381   -16079.968   -16079.968     249.9591     249.9591    36822.898    36822.898   -342.82036   -342.82036 
Loop time of 137.363 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.156 hours/ns, 7.280 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.04     | 137.04     | 137.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044739   | 0.044739   | 0.044739   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24778    | 0.24778    | 0.24778    |   0.0 |  0.18
Other   |            | 0.03186    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106822 ave 106822 max 106822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213644 ave 213644 max 213644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213644
Ave neighs/atom = 106.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.17885436742, Press = 2.79100327309788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16015.381   -16015.381   -16079.968   -16079.968     249.9591     249.9591    36822.898    36822.898   -342.82036   -342.82036 
   26000   -16014.563   -16014.563   -16080.228   -16080.228    254.12733    254.12733    36778.146    36778.146     1898.592     1898.592 
Loop time of 123.091 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.192 hours/ns, 8.124 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.9      | 122.9      | 122.9      |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024577   | 0.024577   | 0.024577   |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14991    | 0.14991    | 0.14991    |   0.0 |  0.12
Other   |            | 0.01225    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106789 ave 106789 max 106789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213578 ave 213578 max 213578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213578
Ave neighs/atom = 106.789
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.149654355905, Press = 1.69642208571503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16014.563   -16014.563   -16080.228   -16080.228    254.12733    254.12733    36778.146    36778.146     1898.592     1898.592 
   27000   -16013.133   -16013.133   -16079.624   -16079.624    257.32671    257.32671    36793.306    36793.306     1154.886     1154.886 
Loop time of 117.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.733 ns/day, 32.750 hours/ns, 8.482 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    | 117.63     | 117.63     | 117.63     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04474    | 0.04474    | 0.04474    |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19084    | 0.19084    | 0.19084    |   0.0 |  0.16
Other   |            | 0.03188    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107238 ave 107238 max 107238 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214476 ave 214476 max 214476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214476
Ave neighs/atom = 107.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.141014060566, Press = 0.715460075136013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16013.133   -16013.133   -16079.624   -16079.624    257.32671    257.32671    36793.306    36793.306     1154.886     1154.886 
   28000   -16016.825   -16016.825   -16077.104   -16077.104    233.28877    233.28877    36853.329    36853.329   -1790.3105   -1790.3105 
Loop time of 95.3318 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.481 hours/ns, 10.490 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.094     | 95.094     | 95.094     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044754   | 0.044754   | 0.044754   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14123    | 0.14123    | 0.14123    |   0.0 |  0.15
Other   |            | 0.05178    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    107026 ave 107026 max 107026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  214052 ave 214052 max 214052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214052
Ave neighs/atom = 107.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.08632634245, Press = 0.605607324339529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16016.825   -16016.825   -16077.104   -16077.104    233.28877    233.28877    36853.329    36853.329   -1790.3105   -1790.3105 
   29000   -16013.302   -16013.302   -16078.761   -16078.761    253.33529    253.33529    36781.714    36781.714    1780.8114    1780.8114 
Loop time of 98.0303 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.881 ns/day, 27.231 hours/ns, 10.201 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.731     | 97.731     | 97.731     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084468   | 0.084468   | 0.084468   |   0.0 |  0.09
Output  | 0.020773   | 0.020773   | 0.020773   |   0.0 |  0.02
Modify  | 0.16232    | 0.16232    | 0.16232    |   0.0 |  0.17
Other   |            | 0.03163    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106309 ave 106309 max 106309 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212618 ave 212618 max 212618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212618
Ave neighs/atom = 106.309
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098903495516, Press = 2.65160070220671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16013.302   -16013.302   -16078.761   -16078.761    253.33529    253.33529    36781.714    36781.714    1780.8114    1780.8114 
   30000   -16014.186   -16014.186   -16080.739   -16080.739    257.56652    257.56652    36810.557    36810.557    244.60439    244.60439 
Loop time of 88.0319 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.981 ns/day, 24.453 hours/ns, 11.360 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.823     | 87.823     | 87.823     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044335   | 0.044335   | 0.044335   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.11287    | 0.11287    | 0.11287    |   0.0 |  0.13
Other   |            | 0.05153    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106918 ave 106918 max 106918 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213836 ave 213836 max 213836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213836
Ave neighs/atom = 106.918
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.073070033071, Press = 0.586115714439645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16014.186   -16014.186   -16080.739   -16080.739    257.56652    257.56652    36810.557    36810.557    244.60439    244.60439 
   31000   -16017.121   -16017.121   -16080.624   -16080.624    245.76112    245.76112    36838.935    36838.935   -1608.4124   -1608.4124 
Loop time of 96.2978 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.749 hours/ns, 10.384 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.09      | 96.09      | 96.09      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064892   | 0.064892   | 0.064892   |   0.0 |  0.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11139    | 0.11139    | 0.11139    |   0.0 |  0.12
Other   |            | 0.0319     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106828 ave 106828 max 106828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213656 ave 213656 max 213656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213656
Ave neighs/atom = 106.828
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.124561743145, Press = 0.339805809445565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16017.121   -16017.121   -16080.624   -16080.624    245.76112    245.76112    36838.935    36838.935   -1608.4124   -1608.4124 
   32000   -16015.226   -16015.226   -16079.488   -16079.488    248.70208    248.70208    36811.586    36811.586    184.91601    184.91601 
Loop time of 130.768 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.661 ns/day, 36.324 hours/ns, 7.647 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.44     | 130.44     | 130.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024925   | 0.024925   | 0.024925   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2904     | 0.2904     | 0.2904     |   0.0 |  0.22
Other   |            | 0.01178    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106624 ave 106624 max 106624 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213248 ave 213248 max 213248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213248
Ave neighs/atom = 106.624
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 = 253.089769100775, Press = 1.71583817637342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16015.226   -16015.226   -16079.488   -16079.488    248.70208    248.70208    36811.586    36811.586    184.91601    184.91601 
   33000   -16016.249   -16016.249   -16079.375   -16079.375    244.30467    244.30467    36783.805    36783.805     1627.978     1627.978 
Loop time of 126.269 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.684 ns/day, 35.075 hours/ns, 7.920 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    | 125.93     | 125.93     | 125.93     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044942   | 0.044942   | 0.044942   |   0.0 |  0.04
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.25061    | 0.25061    | 0.25061    |   0.0 |  0.20
Other   |            | 0.04198    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106824 ave 106824 max 106824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213648 ave 213648 max 213648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213648
Ave neighs/atom = 106.824
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.100903099002, Press = 1.01263504665571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16016.249   -16016.249   -16079.375   -16079.375    244.30467    244.30467    36783.805    36783.805     1627.978     1627.978 
   34000   -16016.241   -16016.241   -16080.285   -16080.285    247.85681    247.85681    36790.608    36790.608    1146.2423    1146.2423 
Loop time of 113.832 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.759 ns/day, 31.620 hours/ns, 8.785 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    | 113.51     | 113.51     | 113.51     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11163    | 0.11163    | 0.11163    |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19449    | 0.19449    | 0.19449    |   0.0 |  0.17
Other   |            | 0.01158    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106754 ave 106754 max 106754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213508 ave 213508 max 213508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213508
Ave neighs/atom = 106.754
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.135222774443, Press = 0.919466800403725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16016.241   -16016.241   -16080.285   -16080.285    247.85681    247.85681    36790.608    36790.608    1146.2423    1146.2423 
   35000   -16015.383   -16015.383   -16080.357   -16080.357    251.45796    251.45796    36813.064    36813.064    67.956815    67.956815 
Loop time of 96.5678 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.824 hours/ns, 10.355 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.321     | 96.321     | 96.321     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044789   | 0.044789   | 0.044789   |   0.0 |  0.05
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.19044    | 0.19044    | 0.19044    |   0.0 |  0.20
Other   |            | 0.01177    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106811 ave 106811 max 106811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213622 ave 213622 max 213622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213622
Ave neighs/atom = 106.811
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.146332422644, Press = 1.66939732587733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16015.383   -16015.383   -16080.357   -16080.357    251.45796    251.45796    36813.064    36813.064    67.956815    67.956815 
   36000   -16015.456   -16015.456   -16080.962   -16080.962    253.51663    253.51663    36811.986    36811.986   -11.174143   -11.174143 
Loop time of 102.941 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.595 hours/ns, 9.714 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.77     | 102.77     | 102.77     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024708   | 0.024708   | 0.024708   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13319    | 0.13319    | 0.13319    |   0.0 |  0.13
Other   |            | 0.01185    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106738 ave 106738 max 106738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  213476 ave 213476 max 213476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213476
Ave neighs/atom = 106.738
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36812.8801988613

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0