# 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 3.639085099101067*${_u_distance}
variable latticeconst_converted equal 3.639085099101067*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908509910107
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458002 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48192.1869268995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.1869268995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.1869268995 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12960.256   -12960.256   -13132.465   -13132.465       333.15       333.15    48192.187    48192.187    3816.8193    3816.8193 
    1000   -12774.098   -12774.098   -12950.753   -12950.753    341.75057    341.75057    48746.899    48746.899   -151.48872   -151.48872 
Loop time of 73.1985 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.333 hours/ns, 13.661 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    | 72.549     | 72.549     | 72.549     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19898    | 0.19898    | 0.19898    |   0.0 |  0.27
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.38707    | 0.38707    | 0.38707    |   0.0 |  0.53
Other   |            | 0.06299    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12774.098   -12774.098   -12950.753   -12950.753    341.75057    341.75057    48746.899    48746.899   -151.48872   -151.48872 
    2000   -12789.029   -12789.029    -12953.98    -12953.98    319.10934    319.10934    48659.866    48659.866    1747.8676    1747.8676 
Loop time of 80.8084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.447 hours/ns, 12.375 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.06      | 80.06      | 80.06      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25445    | 0.25445    | 0.25445    |   0.0 |  0.31
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.45076    | 0.45076    | 0.45076    |   0.0 |  0.56
Other   |            | 0.04348    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27738e+06 ave 1.27738e+06 max 1.27738e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277380
Ave neighs/atom = 319.345
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12789.029   -12789.029    -12953.98    -12953.98    319.10934    319.10934    48659.866    48659.866    1747.8676    1747.8676 
    3000   -12780.256   -12780.256   -12955.829   -12955.829    339.65687    339.65687    48724.454    48724.454   -214.24767   -214.24767 
Loop time of 85.3608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.012 ns/day, 23.711 hours/ns, 11.715 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.439     | 84.439     | 84.439     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22955    | 0.22955    | 0.22955    |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58851    | 0.58851    | 0.58851    |   0.0 |  0.69
Other   |            | 0.1035     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277942
Ave neighs/atom = 319.486
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12780.256   -12780.256   -12955.829   -12955.829    339.65687    339.65687    48724.454    48724.454   -214.24767   -214.24767 
    4000   -12785.713   -12785.713   -12957.294   -12957.294    331.93572    331.93572    48727.368    48727.368   -523.47625   -523.47625 
Loop time of 84.7277 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.535 hours/ns, 11.803 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.898     | 83.898     | 83.898     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20979    | 0.20979    | 0.20979    |   0.0 |  0.25
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.53027    | 0.53027    | 0.53027    |   0.0 |  0.63
Other   |            | 0.08935    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277682
Ave neighs/atom = 319.421
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12785.713   -12785.713   -12957.294   -12957.294    331.93572    331.93572    48727.368    48727.368   -523.47625   -523.47625 
    5000   -12785.244   -12785.244   -12954.807   -12954.807     328.0301     328.0301    48753.793    48753.793   -760.06911   -760.06911 
Loop time of 86.3982 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.000 hours/ns, 11.574 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.516     | 85.516     | 85.516     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24992    | 0.24992    | 0.24992    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56909    | 0.56909    | 0.56909    |   0.0 |  0.66
Other   |            | 0.06333    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278062
Ave neighs/atom = 319.515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.177860890911, Press = -500.410359723176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12785.244   -12785.244   -12954.807   -12954.807     328.0301     328.0301    48753.793    48753.793   -760.06911   -760.06911 
    6000   -12781.533   -12781.533   -12956.795   -12956.795     339.0573     339.0573    48714.381    48714.381     238.0379     238.0379 
Loop time of 79.1622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 21.989 hours/ns, 12.632 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.364     | 78.364     | 78.364     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19096    | 0.19096    | 0.19096    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56358    | 0.56358    | 0.56358    |   0.0 |  0.71
Other   |            | 0.04339    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277450
Ave neighs/atom = 319.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.556288387388, Press = -14.8056808257507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12781.533   -12781.533   -12956.795   -12956.795     339.0573     339.0573    48714.381    48714.381     238.0379     238.0379 
    7000   -12786.635   -12786.635   -12955.779   -12955.779    327.22038    327.22038    48727.021    48727.021    -494.0122    -494.0122 
Loop time of 77.4496 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.514 hours/ns, 12.912 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.774     | 76.774     | 76.774     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16927    | 0.16927    | 0.16927    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48271    | 0.48271    | 0.48271    |   0.0 |  0.62
Other   |            | 0.02336    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277494
Ave neighs/atom = 319.373
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.127608312034, Press = -32.2142968265011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12786.635   -12786.635   -12955.779   -12955.779    327.22038    327.22038    48727.021    48727.021    -494.0122    -494.0122 
    8000   -12782.619   -12782.619   -12958.427   -12958.427     340.1129     340.1129    48669.276    48669.276    1327.4418    1327.4418 
Loop time of 75.1459 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.874 hours/ns, 13.307 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    | 74.414     | 74.414     | 74.414     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21549    | 0.21549    | 0.21549    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4131     | 0.4131     | 0.4131     |   0.0 |  0.55
Other   |            | 0.1033     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277802
Ave neighs/atom = 319.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.963479119728, Press = -0.82367186937899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12782.619   -12782.619   -12958.427   -12958.427     340.1129     340.1129    48669.276    48669.276    1327.4418    1327.4418 
    9000   -12783.149   -12783.149   -12957.181   -12957.181    336.67648    336.67648    48764.251    48764.251    -1418.991    -1418.991 
Loop time of 80.8117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.448 hours/ns, 12.374 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.063     | 80.063     | 80.063     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1895     | 0.1895     | 0.1895     |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.51567    | 0.51567    | 0.51567    |   0.0 |  0.64
Other   |            | 0.04319    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27808e+06 ave 1.27808e+06 max 1.27808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278078
Ave neighs/atom = 319.519
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.814615150466, Press = -0.172070627989317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12783.149   -12783.149   -12957.181   -12957.181    336.67648    336.67648    48764.251    48764.251    -1418.991    -1418.991 
   10000   -12786.339   -12786.339   -12957.898   -12957.898    331.89356    331.89356    48721.634    48721.634   -111.49696   -111.49696 
Loop time of 79.8527 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.082 ns/day, 22.181 hours/ns, 12.523 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.105     | 79.105     | 79.105     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27909    | 0.27909    | 0.27909    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40496    | 0.40496    | 0.40496    |   0.0 |  0.51
Other   |            | 0.06317    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27784e+06 ave 1.27784e+06 max 1.27784e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277844
Ave neighs/atom = 319.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.79203212599, Press = -12.8108281586899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12786.339   -12786.339   -12957.898   -12957.898    331.89356    331.89356    48721.634    48721.634   -111.49696   -111.49696 
   11000   -12780.931   -12780.931   -12953.795   -12953.795    334.41699    334.41699    48760.832    48760.832   -1256.9419   -1256.9419 
Loop time of 78.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.923 hours/ns, 12.670 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.279     | 78.279     | 78.279     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25937    | 0.25937    | 0.25937    |   0.0 |  0.33
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3425     | 0.3425     | 0.3425     |   0.0 |  0.43
Other   |            | 0.04301    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27754e+06 ave 1.27754e+06 max 1.27754e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277536
Ave neighs/atom = 319.384
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.714111132276, Press = -2.81438301943216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12780.931   -12780.931   -12953.795   -12953.795    334.41699    334.41699    48760.832    48760.832   -1256.9419   -1256.9419 
   12000   -12787.502   -12787.502   -12959.831   -12959.831    333.38077    333.38077    48685.965    48685.965    592.38234    592.38234 
Loop time of 78.6206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.839 hours/ns, 12.719 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.935     | 77.935     | 77.935     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5135     | 0.5135     | 0.5135     |   0.0 |  0.65
Other   |            | 0.04323    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277672
Ave neighs/atom = 319.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.542755736158, Press = -7.5856349717872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12787.502   -12787.502   -12959.831   -12959.831    333.38077    333.38077    48685.965    48685.965    592.38234    592.38234 
   13000   -12782.826   -12782.826   -12955.531   -12955.531    334.10875    334.10875    48691.451    48691.451    661.10138    661.10138 
Loop time of 74.9341 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.815 hours/ns, 13.345 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    | 74.349     | 74.349     | 74.349     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.159      | 0.159      | 0.159      |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40297    | 0.40297    | 0.40297    |   0.0 |  0.54
Other   |            | 0.02305    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278104
Ave neighs/atom = 319.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.465908932581, Press = -1.56671003443648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12782.826   -12782.826   -12955.531   -12955.531    334.10875    334.10875    48691.451    48691.451    661.10138    661.10138 
   14000   -12780.996   -12780.996   -12954.177   -12954.177    335.02993    335.02993    48749.308    48749.308   -622.24347   -622.24347 
Loop time of 72.8504 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.236 hours/ns, 13.727 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.043     | 72.043     | 72.043     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20894    | 0.20894    | 0.20894    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.51491    | 0.51491    | 0.51491    |   0.0 |  0.71
Other   |            | 0.08359    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278028
Ave neighs/atom = 319.507
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.398885707063, Press = -0.720069351456039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12780.996   -12780.996   -12954.177   -12954.177    335.02993    335.02993    48749.308    48749.308   -622.24347   -622.24347 
   15000   -12786.752   -12786.752    -12956.35    -12956.35    328.09897    328.09897     48679.74     48679.74    1043.7653    1043.7653 
Loop time of 68.6744 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.258 ns/day, 19.076 hours/ns, 14.561 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.054     | 68.054     | 68.054     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14891    | 0.14891    | 0.14891    |   0.0 |  0.22
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.44821    | 0.44821    | 0.44821    |   0.0 |  0.65
Other   |            | 0.02314    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27741e+06 ave 1.27741e+06 max 1.27741e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277406
Ave neighs/atom = 319.351
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.573036877813, Press = -2.06495306505288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12786.752   -12786.752    -12956.35    -12956.35    328.09897    328.09897     48679.74     48679.74    1043.7653    1043.7653 
   16000    -12778.79    -12778.79   -12952.494   -12952.494    336.04156    336.04156    48776.042    48776.042   -1446.2365   -1446.2365 
Loop time of 69.1991 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.596     | 68.596     | 68.596     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10891    | 0.10891    | 0.10891    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4307     | 0.4307     | 0.4307     |   0.0 |  0.62
Other   |            | 0.06302    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.278e+06 ave 1.278e+06 max 1.278e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277996
Ave neighs/atom = 319.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.751954754451, Press = -1.09510607492257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -12778.79    -12778.79   -12952.494   -12952.494    336.04156    336.04156    48776.042    48776.042   -1446.2365   -1446.2365 
   17000   -12787.304   -12787.304   -12957.223   -12957.223    328.72161    328.72161    48728.106    48728.106   -573.31697   -573.31697 
Loop time of 68.5011 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.261 ns/day, 19.028 hours/ns, 14.598 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.024     | 68.024     | 68.024     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18325    | 0.18325    | 0.18325    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27104    | 0.27104    | 0.27104    |   0.0 |  0.40
Other   |            | 0.02314    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27751e+06 ave 1.27751e+06 max 1.27751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277506
Ave neighs/atom = 319.377
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.794724323866, Press = -7.64937540073107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12787.304   -12787.304   -12957.223   -12957.223    328.72161    328.72161    48728.106    48728.106   -573.31697   -573.31697 
   18000   -12779.087   -12779.087    -12954.15    -12954.15    338.66978    338.66978    48667.469    48667.469    1582.4573    1582.4573 
Loop time of 61.7442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.399 ns/day, 17.151 hours/ns, 16.196 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    | 61.142     | 61.142     | 61.142     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12891    | 0.12891    | 0.12891    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42946    | 0.42946    | 0.42946    |   0.0 |  0.70
Other   |            | 0.04341    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277856
Ave neighs/atom = 319.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.936187954026, Press = 0.936131714412858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12779.087   -12779.087    -12954.15    -12954.15    338.66978    338.66978    48667.469    48667.469    1582.4573    1582.4573 
   19000   -12782.989   -12782.989   -12952.919   -12952.919    328.74077    328.74077    48778.356    48778.356   -1777.7779   -1777.7779 
Loop time of 69.1417 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 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    | 68.475     | 68.475     | 68.475     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18972    | 0.18972    | 0.18972    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40258    | 0.40258    | 0.40258    |   0.0 |  0.58
Other   |            | 0.07448    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277906
Ave neighs/atom = 319.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.999632437006, Press = -1.65739903174797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12782.989   -12782.989   -12952.919   -12952.919    328.74077    328.74077    48778.356    48778.356   -1777.7779   -1777.7779 
   20000   -12790.763   -12790.763   -12959.612   -12959.612    326.64932    326.64932    48695.942    48695.942    206.22509    206.22509 
Loop time of 68.6747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.258 ns/day, 19.076 hours/ns, 14.561 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.858     | 67.858     | 67.858     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1795     | 0.1795     | 0.1795     |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57377    | 0.57377    | 0.57377    |   0.0 |  0.84
Other   |            | 0.06361    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277588
Ave neighs/atom = 319.397
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.990720412981, Press = -4.40456857596321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12790.763   -12790.763   -12959.612   -12959.612    326.64932    326.64932    48695.942    48695.942    206.22509    206.22509 
   21000   -12782.189   -12782.189   -12952.705   -12952.705    329.87522    329.87522    48717.351    48717.351    142.66734    142.66734 
Loop time of 66.1319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.370 hours/ns, 15.121 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.475     | 65.475     | 65.475     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18954    | 0.18954    | 0.18954    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42367    | 0.42367    | 0.42367    |   0.0 |  0.64
Other   |            | 0.04327    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27814e+06 ave 1.27814e+06 max 1.27814e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278140
Ave neighs/atom = 319.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.890564191032, Press = -1.96046798277451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12782.189   -12782.189   -12952.705   -12952.705    329.87522    329.87522    48717.351    48717.351    142.66734    142.66734 
   22000   -12783.781   -12783.781   -12955.054   -12955.054    331.33806    331.33806    48740.691    48740.691   -693.59048   -693.59048 
Loop time of 62.9002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.472 hours/ns, 15.898 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.293     | 62.293     | 62.293     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18908    | 0.18908    | 0.18908    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37523    | 0.37523    | 0.37523    |   0.0 |  0.60
Other   |            | 0.04337    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277620
Ave neighs/atom = 319.405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.038033080661, Press = -0.810469325996046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12783.781   -12783.781   -12955.054   -12955.054    331.33806    331.33806    48740.691    48740.691   -693.59048   -693.59048 
   23000   -12780.835   -12780.835   -12952.636   -12952.636    332.36081    332.36081    48767.762    48767.762   -1134.2669   -1134.2669 
Loop time of 68.8309 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.120 hours/ns, 14.528 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.205     | 68.205     | 68.205     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14883    | 0.14883    | 0.14883    |   0.0 |  0.22
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.3937     | 0.3937     | 0.3937     |   0.0 |  0.57
Other   |            | 0.08329    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277762
Ave neighs/atom = 319.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.043696812421, Press = -3.28197114871296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12780.835   -12780.835   -12952.636   -12952.636    332.36081    332.36081    48767.762    48767.762   -1134.2669   -1134.2669 
   24000   -12785.074   -12785.074   -12955.383   -12955.383    329.47446    329.47446    48701.458    48701.458    439.96515    439.96515 
Loop time of 67.3321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 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    | 66.584     | 66.584     | 66.584     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12871    | 0.12871    | 0.12871    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53554    | 0.53554    | 0.53554    |   0.0 |  0.80
Other   |            | 0.08335    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277310
Ave neighs/atom = 319.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.024255475475, Press = -4.18228605235088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12785.074   -12785.074   -12955.383   -12955.383    329.47446    329.47446    48701.458    48701.458    439.96515    439.96515 
   25000   -12777.701   -12777.701   -12953.408   -12953.408    339.91636    339.91636    48693.873    48693.873     960.0408     960.0408 
Loop time of 66.4343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 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    | 65.672     | 65.672     | 65.672     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.229      | 0.229      | 0.229      |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44986    | 0.44986    | 0.44986    |   0.0 |  0.68
Other   |            | 0.08351    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277862
Ave neighs/atom = 319.466
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.070840060647, Press = -0.947368521290541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12777.701   -12777.701   -12953.408   -12953.408    339.91636    339.91636    48693.873    48693.873     960.0408     960.0408 
   26000   -12786.131   -12786.131   -12957.781   -12957.781    332.06772    332.06772    48785.975    48785.975   -2093.1876   -2093.1876 
Loop time of 64.0657 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.796 hours/ns, 15.609 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.45      | 63.45      | 63.45      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16897    | 0.16897    | 0.16897    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42359    | 0.42359    | 0.42359    |   0.0 |  0.66
Other   |            | 0.02322    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277804
Ave neighs/atom = 319.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.189270650964, Press = -2.27373003471605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12786.131   -12786.131   -12957.781   -12957.781    332.06772    332.06772    48785.975    48785.975   -2093.1876   -2093.1876 
   27000   -12782.669   -12782.669   -12956.437   -12956.437    336.16575    336.16575    48708.055    48708.055    140.99834    140.99834 
Loop time of 62.5403 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.372 hours/ns, 15.990 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.965     | 61.965     | 61.965     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16883    | 0.16883    | 0.16883    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38228    | 0.38228    | 0.38228    |   0.0 |  0.61
Other   |            | 0.02441    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277444
Ave neighs/atom = 319.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.180837999307, Press = -5.5085990426433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12782.669   -12782.669   -12956.437   -12956.437    336.16575    336.16575    48708.055    48708.055    140.99834    140.99834 
   28000   -12787.939   -12787.939   -12959.318   -12959.318    331.54436    331.54436    48653.879    48653.879    1545.1674    1545.1674 
Loop time of 59.0137 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.464 ns/day, 16.393 hours/ns, 16.945 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    | 58.418     | 58.418     | 58.418     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12909    | 0.12909    | 0.12909    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44375    | 0.44375    | 0.44375    |   0.0 |  0.75
Other   |            | 0.023      |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277780
Ave neighs/atom = 319.445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.185821849931, Press = -0.216694105969549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12787.939   -12787.939   -12959.318   -12959.318    331.54436    331.54436    48653.879    48653.879    1545.1674    1545.1674 
   29000   -12781.985   -12781.985   -12954.953   -12954.953     334.6181     334.6181      48732.4      48732.4    -293.3802    -293.3802 
Loop time of 61.8021 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.398 ns/day, 17.167 hours/ns, 16.181 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.287     | 61.287     | 61.287     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12882    | 0.12882    | 0.12882    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36309    | 0.36309    | 0.36309    |   0.0 |  0.59
Other   |            | 0.02322    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278162
Ave neighs/atom = 319.541
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.146751671986, Press = -1.05840475925686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12781.985   -12781.985   -12954.953   -12954.953     334.6181     334.6181      48732.4      48732.4    -293.3802    -293.3802 
   30000   -12777.694   -12777.694    -12953.62    -12953.62    340.34066    340.34066     48763.43     48763.43   -1020.2541   -1020.2541 
Loop time of 61.0378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.955 hours/ns, 16.383 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.543     | 60.543     | 60.543     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12965    | 0.12965    | 0.12965    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30219    | 0.30219    | 0.30219    |   0.0 |  0.50
Other   |            | 0.06334    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27753e+06 ave 1.27753e+06 max 1.27753e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277528
Ave neighs/atom = 319.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.13776950738, Press = -1.70517961096637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12777.694   -12777.694    -12953.62    -12953.62    340.34066    340.34066     48763.43     48763.43   -1020.2541   -1020.2541 
   31000   -12783.847   -12783.847   -12958.527   -12958.527    337.92987    337.92987    48680.157    48680.157    1005.8724    1005.8724 
Loop time of 60.0553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.682 hours/ns, 16.651 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.451     | 59.451     | 59.451     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069031   | 0.069031   | 0.069031   |   0.0 |  0.11
Output  | 0.020113   | 0.020113   | 0.020113   |   0.0 |  0.03
Modify  | 0.47136    | 0.47136    | 0.47136    |   0.0 |  0.78
Other   |            | 0.0433     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277328
Ave neighs/atom = 319.332
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.211054821179, Press = -1.97903612120704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12783.847   -12783.847   -12958.527   -12958.527    337.92987    337.92987    48680.157    48680.157    1005.8724    1005.8724 
   32000   -12790.895   -12790.895   -12960.753   -12960.753    328.60183    328.60183    48716.863    48716.863   -244.74145   -244.74145 
Loop time of 61.6981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.138 hours/ns, 16.208 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    | 61.105     | 61.105     | 61.105     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14888    | 0.14888    | 0.14888    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38092    | 0.38092    | 0.38092    |   0.0 |  0.62
Other   |            | 0.06317    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27797e+06 ave 1.27797e+06 max 1.27797e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277966
Ave neighs/atom = 319.491
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48716.5771448971

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0