# 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 3.520000994205475*${_u_distance}
variable latticeconst_converted equal 3.520000994205475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000099420547
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000350952 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2449558208    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2449558208*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2449558208 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17639.176   -17639.176   -17801.046   -17801.046       313.15       313.15    43614.245    43614.245    3964.1716    3964.1716 
    1000   -17461.625   -17461.625   -17626.096   -17626.096    318.17985    318.17985    44304.318    44304.318    843.47991    843.47991 
Loop time of 38.3926 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.250 ns/day, 10.665 hours/ns, 26.047 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.72      | 37.72      | 37.72      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082062   | 0.082062   | 0.082062   |   0.0 |  0.21
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.56895    | 0.56895    | 0.56895    |   0.0 |  1.48
Other   |            | 0.02118    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17461.625   -17461.625   -17626.096   -17626.096    318.17985    318.17985    44304.318    44304.318    843.47991    843.47991 
    2000    -17476.24    -17476.24   -17639.001   -17639.001    314.87334    314.87334    44299.204    44299.204    -803.0952    -803.0952 
Loop time of 38.7725 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.228 ns/day, 10.770 hours/ns, 25.791 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    | 38.049     | 38.049     | 38.049     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15279    | 0.15279    | 0.15279    |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4889     | 0.4889     | 0.4889     |   0.0 |  1.26
Other   |            | 0.08134    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680236 ave 680236 max 680236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680236
Ave neighs/atom = 170.059
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17476.24    -17476.24   -17639.001   -17639.001    314.87334    314.87334    44299.204    44299.204    -803.0952    -803.0952 
    3000   -17469.484   -17469.484   -17635.484   -17635.484    321.13799    321.13799    44306.166    44306.166   -491.25954   -491.25954 
Loop time of 37.2634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.319 ns/day, 10.351 hours/ns, 26.836 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    | 36.627     | 36.627     | 36.627     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14841    | 0.14841    | 0.14841    |   0.0 |  0.40
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.42615    | 0.42615    | 0.42615    |   0.0 |  1.14
Other   |            | 0.06133    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682276 ave 682276 max 682276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682276
Ave neighs/atom = 170.569
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17469.484   -17469.484   -17635.484   -17635.484    321.13799    321.13799    44306.166    44306.166   -491.25954   -491.25954 
    4000   -17472.443   -17472.443   -17633.994   -17633.994       312.53       312.53     44271.43     44271.43    967.58983    967.58983 
Loop time of 37.8602 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.282 ns/day, 10.517 hours/ns, 26.413 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.2       | 37.2       | 37.2       |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20229    | 0.20229    | 0.20229    |   0.0 |  0.53
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.38707    | 0.38707    | 0.38707    |   0.0 |  1.02
Other   |            | 0.07121    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681990 ave 681990 max 681990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681990
Ave neighs/atom = 170.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17472.443   -17472.443   -17633.994   -17633.994       312.53       312.53     44271.43     44271.43    967.58983    967.58983 
    5000   -17472.349   -17472.349   -17633.792   -17633.792    312.32328    312.32328    44303.243    44303.243   -278.97936   -278.97936 
Loop time of 37.8817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.281 ns/day, 10.523 hours/ns, 26.398 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.249     | 37.249     | 37.249     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20273    | 0.20273    | 0.20273    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40905    | 0.40905    | 0.40905    |   0.0 |  1.08
Other   |            | 0.02133    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681952 ave 681952 max 681952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681952
Ave neighs/atom = 170.488
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.446414331404, Press = -402.411236195917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17472.349   -17472.349   -17633.792   -17633.792    312.32328    312.32328    44303.243    44303.243   -278.97936   -278.97936 
    6000   -17471.434   -17471.434   -17629.212   -17629.212    305.23095    305.23095     44318.59     44318.59   -320.17309   -320.17309 
Loop time of 37.7043 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.292 ns/day, 10.473 hours/ns, 26.522 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    | 37.006     | 37.006     | 37.006     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092206   | 0.092206   | 0.092206   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51448    | 0.51448    | 0.51448    |   0.0 |  1.36
Other   |            | 0.09133    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681346 ave 681346 max 681346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681346
Ave neighs/atom = 170.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.664398704399, Press = -26.7841134207403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17471.434   -17471.434   -17629.212   -17629.212    305.23095    305.23095     44318.59     44318.59   -320.17309   -320.17309 
    7000   -17474.232   -17474.232   -17632.545   -17632.545    306.26882    306.26882    44310.329    44310.329   -473.42269   -473.42269 
Loop time of 36.6674 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.356 ns/day, 10.185 hours/ns, 27.272 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.119     | 36.119     | 36.119     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15286    | 0.15286    | 0.15286    |   0.0 |  0.42
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37433    | 0.37433    | 0.37433    |   0.0 |  1.02
Other   |            | 0.02119    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680700 ave 680700 max 680700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680700
Ave neighs/atom = 170.175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210655977398, Press = 0.940968409289012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17474.232   -17474.232   -17632.545   -17632.545    306.26882    306.26882    44310.329    44310.329   -473.42269   -473.42269 
    8000   -17470.332   -17470.332   -17631.965   -17631.965    312.68993    312.68993    44257.101    44257.101    1830.4415    1830.4415 
Loop time of 35.3135 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.712     | 34.712     | 34.712     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1906     | 0.1906     | 0.1906     |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37019    | 0.37019    | 0.37019    |   0.0 |  1.05
Other   |            | 0.04106    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680626 ave 680626 max 680626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680626
Ave neighs/atom = 170.156
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.993093707273, Press = 17.8426371068632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17470.332   -17470.332   -17631.965   -17631.965    312.68993    312.68993    44257.101    44257.101    1830.4415    1830.4415 
    9000   -17471.742   -17471.742   -17634.163   -17634.163    314.21314    314.21314    44224.215    44224.215    2876.9051    2876.9051 
Loop time of 35.0123 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.726 hours/ns, 28.561 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.586     | 34.586     | 34.586     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082521   | 0.082521   | 0.082521   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30274    | 0.30274    | 0.30274    |   0.0 |  0.86
Other   |            | 0.04118    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682252 ave 682252 max 682252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682252
Ave neighs/atom = 170.563
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.069670558511, Press = -10.2278940870169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17471.742   -17471.742   -17634.163   -17634.163    314.21314    314.21314    44224.215    44224.215    2876.9051    2876.9051 
   10000   -17471.771   -17471.771   -17635.099   -17635.099    315.97012    315.97012    44312.476    44312.476   -774.80337   -774.80337 
Loop time of 33.6753 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.354 hours/ns, 29.695 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.059     | 33.059     | 33.059     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11155    | 0.11155    | 0.11155    |   0.0 |  0.33
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.4437     | 0.4437     | 0.4437     |   0.0 |  1.32
Other   |            | 0.06105    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682984 ave 682984 max 682984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682984
Ave neighs/atom = 170.746
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.892929322946, Press = -7.55549275571057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17471.771   -17471.771   -17635.099   -17635.099    315.97012    315.97012    44312.476    44312.476   -774.80337   -774.80337 
   11000   -17472.071   -17472.071    -17633.46    -17633.46    312.21843    312.21843    44316.761    44316.761   -796.29955   -796.29955 
Loop time of 35.0432 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.734 hours/ns, 28.536 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    | 34.391     | 34.391     | 34.391     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15232    | 0.15232    | 0.15232    |   0.0 |  0.43
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.42352    | 0.42352    | 0.42352    |   0.0 |  1.21
Other   |            | 0.07653    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681036 ave 681036 max 681036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681036
Ave neighs/atom = 170.259
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.026512731981, Press = -0.380709700735578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17472.071   -17472.071    -17633.46    -17633.46    312.21843    312.21843    44316.761    44316.761   -796.29955   -796.29955 
   12000   -17471.781   -17471.781   -17636.036   -17636.036    317.76157    317.76157    44280.616    44280.616    370.37391    370.37391 
Loop time of 34.9693 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.714 hours/ns, 28.596 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.362     | 34.362     | 34.362     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17245    | 0.17245    | 0.17245    |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41329    | 0.41329    | 0.41329    |   0.0 |  1.18
Other   |            | 0.02116    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680602 ave 680602 max 680602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680602
Ave neighs/atom = 170.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.047036475776, Press = 1.4015579893834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17471.781   -17471.781   -17636.036   -17636.036    317.76157    317.76157    44280.616    44280.616    370.37391    370.37391 
   13000   -17470.885   -17470.885   -17632.279   -17632.279    312.22718    312.22718    44245.208    44245.208    2285.7826    2285.7826 
Loop time of 34.4754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.506 ns/day, 9.577 hours/ns, 29.006 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.96      | 33.96      | 33.96      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15195    | 0.15195    | 0.15195    |   0.0 |  0.44
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.32264    | 0.32264    | 0.32264    |   0.0 |  0.94
Other   |            | 0.04106    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681592 ave 681592 max 681592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681592
Ave neighs/atom = 170.398
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.040824494175, Press = -7.26083436495738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17470.885   -17470.885   -17632.279   -17632.279    312.22718    312.22718    44245.208    44245.208    2285.7826    2285.7826 
   14000   -17475.029   -17475.029   -17637.817   -17637.817    314.92431    314.92431    44313.984    44313.984   -1195.8973   -1195.8973 
Loop time of 32.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.689 ns/day, 8.926 hours/ns, 31.119 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.679     | 31.679     | 31.679     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17278    | 0.17278    | 0.17278    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26204    | 0.26204    | 0.26204    |   0.0 |  0.82
Other   |            | 0.02091    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  683104 ave 683104 max 683104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683104
Ave neighs/atom = 170.776
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.08626898128, Press = -10.2034785527843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17475.029   -17475.029   -17637.817   -17637.817    314.92431    314.92431    44313.984    44313.984   -1195.8973   -1195.8973 
   15000   -17476.058   -17476.058   -17633.424   -17633.424    304.43422    304.43422    44330.644    44330.644   -1413.6601   -1413.6601 
Loop time of 31.6542 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.729 ns/day, 8.793 hours/ns, 31.591 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    | 31.058     | 31.058     | 31.058     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13209    | 0.13209    | 0.13209    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36252    | 0.36252    | 0.36252    |   0.0 |  1.15
Other   |            | 0.1014     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681828 ave 681828 max 681828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681828
Ave neighs/atom = 170.457
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.069003117366, Press = -1.62830919434592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17476.058   -17476.058   -17633.424   -17633.424    304.43422    304.43422    44330.644    44330.644   -1413.6601   -1413.6601 
   16000   -17474.814   -17474.814   -17637.253   -17637.253     314.2492     314.2492    44296.734    44296.734   -467.10291   -467.10291 
Loop time of 34.1721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.528 ns/day, 9.492 hours/ns, 29.264 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    | 33.477     | 33.477     | 33.477     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15102    | 0.15102    | 0.15102    |   0.0 |  0.44
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.48321    | 0.48321    | 0.48321    |   0.0 |  1.41
Other   |            | 0.0613     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680912 ave 680912 max 680912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680912
Ave neighs/atom = 170.228
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.043359758819, Press = 1.81856505986924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17474.814   -17474.814   -17637.253   -17637.253     314.2492     314.2492    44296.734    44296.734   -467.10291   -467.10291 
   17000   -17467.305   -17467.305   -17630.939   -17630.939    316.55946    316.55946    44294.102    44294.102    605.20257    605.20257 
Loop time of 32.7831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.636 ns/day, 9.106 hours/ns, 30.503 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    | 32.223     | 32.223     | 32.223     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072783   | 0.072783   | 0.072783   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39566    | 0.39566    | 0.39566    |   0.0 |  1.21
Other   |            | 0.09167    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681656 ave 681656 max 681656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681656
Ave neighs/atom = 170.414
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194599964694, Press = -1.42118549225873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17467.305   -17467.305   -17630.939   -17630.939    316.55946    316.55946    44294.102    44294.102    605.20257    605.20257 
   18000   -17472.137   -17472.137   -17632.831   -17632.831    310.87236    310.87236    44294.735    44294.735    205.68999    205.68999 
Loop time of 34.8422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.480 ns/day, 9.678 hours/ns, 28.701 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.124     | 34.124     | 34.124     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24285    | 0.24285    | 0.24285    |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43441    | 0.43441    | 0.43441    |   0.0 |  1.25
Other   |            | 0.04127    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681106 ave 681106 max 681106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681106
Ave neighs/atom = 170.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.165192310121, Press = -0.402377685097974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17472.137   -17472.137   -17632.831   -17632.831    310.87236    310.87236    44294.735    44294.735    205.68999    205.68999 
   19000   -17470.636   -17470.636   -17632.863   -17632.863    313.83868    313.83868    44318.499    44318.499   -726.21558   -726.21558 
Loop time of 37.2821 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.356 hours/ns, 26.823 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.617     | 36.617     | 36.617     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17236    | 0.17236    | 0.17236    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4117     | 0.4117     | 0.4117     |   0.0 |  1.10
Other   |            | 0.08112    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681344 ave 681344 max 681344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681344
Ave neighs/atom = 170.336
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.103600261077, Press = -2.54112872225081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17470.636   -17470.636   -17632.863   -17632.863    313.83868    313.83868    44318.499    44318.499   -726.21558   -726.21558 
   20000   -17476.919   -17476.919   -17636.055   -17636.055    307.86022    307.86022    44330.697    44330.697   -1731.7213   -1731.7213 
Loop time of 37.9226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.278 ns/day, 10.534 hours/ns, 26.369 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.257     | 37.257     | 37.257     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17235    | 0.17235    | 0.17235    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43254    | 0.43254    | 0.43254    |   0.0 |  1.14
Other   |            | 0.06109    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680920 ave 680920 max 680920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680920
Ave neighs/atom = 170.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.999052772423, Press = -0.309691128743686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17476.919   -17476.919   -17636.055   -17636.055    307.86022    307.86022    44330.697    44330.697   -1731.7213   -1731.7213 
   21000   -17474.467   -17474.467   -17635.796   -17635.796    312.10234    312.10234    44271.515    44271.515     707.9495     707.9495 
Loop time of 38.8287 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.225 ns/day, 10.786 hours/ns, 25.754 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    | 38.093     | 38.093     | 38.093     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1421     | 0.1421     | 0.1421     |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45242    | 0.45242    | 0.45242    |   0.0 |  1.17
Other   |            | 0.1415     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681098 ave 681098 max 681098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681098
Ave neighs/atom = 170.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.991780579711, Press = 1.5642109126341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17474.467   -17474.467   -17635.796   -17635.796    312.10234    312.10234    44271.515    44271.515     707.9495     707.9495 
   22000   -17463.995   -17463.995   -17630.685   -17630.685    322.47372    322.47372    44258.492    44258.492    2116.0584    2116.0584 
Loop time of 36.9755 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.337 ns/day, 10.271 hours/ns, 27.045 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.211     | 36.211     | 36.211     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21173    | 0.21173    | 0.21173    |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47143    | 0.47143    | 0.47143    |   0.0 |  1.27
Other   |            | 0.08114    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682832 ave 682832 max 682832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682832
Ave neighs/atom = 170.708
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.065328856689, Press = -1.59275356218581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17463.995   -17463.995   -17630.685   -17630.685    322.47372    322.47372    44258.492    44258.492    2116.0584    2116.0584 
   23000   -17474.336   -17474.336   -17634.413   -17634.413    309.67977    309.67977    44280.689    44280.689    515.84893    515.84893 
Loop time of 37.0624 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.331 ns/day, 10.295 hours/ns, 26.982 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    | 36.273     | 36.273     | 36.273     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25313    | 0.25313    | 0.25313    |   0.0 |  0.68
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45504    | 0.45504    | 0.45504    |   0.0 |  1.23
Other   |            | 0.08166    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681832 ave 681832 max 681832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681832
Ave neighs/atom = 170.458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.130672961894, Press = -6.20982640131453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17474.336   -17474.336   -17634.413   -17634.413    309.67977    309.67977    44280.689    44280.689    515.84893    515.84893 
   24000   -17472.798   -17472.798    -17633.45    -17633.45    310.79345    310.79345     44315.69     44315.69   -752.25609   -752.25609 
Loop time of 34.828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.321     | 34.321     | 34.321     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092234   | 0.092234   | 0.092234   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39333    | 0.39333    | 0.39333    |   0.0 |  1.13
Other   |            | 0.02122    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682286 ave 682286 max 682286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682286
Ave neighs/atom = 170.571
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.112656313147, Press = -1.10118263840028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17472.798   -17472.798    -17633.45    -17633.45    310.79345    310.79345     44315.69     44315.69   -752.25609   -752.25609 
   25000   -17472.825   -17472.825   -17637.941   -17637.941    319.42952    319.42952    44295.167    44295.167   -455.74622   -455.74622 
Loop time of 37.9088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.279 ns/day, 10.530 hours/ns, 26.379 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.194     | 37.194     | 37.194     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13663    | 0.13663    | 0.13663    |   0.0 |  0.36
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50645    | 0.50645    | 0.50645    |   0.0 |  1.34
Other   |            | 0.07211    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681386 ave 681386 max 681386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681386
Ave neighs/atom = 170.346
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.999539196888, Press = -0.709454007863471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17472.825   -17472.825   -17637.941   -17637.941    319.42952    319.42952    44295.167    44295.167   -455.74622   -455.74622 
   26000   -17472.849   -17472.849   -17634.444   -17634.444    312.61566    312.61566    44272.243    44272.243    895.75207    895.75207 
Loop time of 35.5544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.876 hours/ns, 28.126 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.984     | 34.984     | 34.984     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11526    | 0.11526    | 0.11526    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39349    | 0.39349    | 0.39349    |   0.0 |  1.11
Other   |            | 0.06133    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682266 ave 682266 max 682266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682266
Ave neighs/atom = 170.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.003402302654, Press = -1.2429171530605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17472.849   -17472.849   -17634.444   -17634.444    312.61566    312.61566    44272.243    44272.243    895.75207    895.75207 
   27000   -17475.264   -17475.264   -17637.114   -17637.114    313.11135    313.11135    44295.348    44295.348   -449.57036   -449.57036 
Loop time of 35.857 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.960 hours/ns, 27.889 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.281     | 35.281     | 35.281     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092129   | 0.092129   | 0.092129   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46289    | 0.46289    | 0.46289    |   0.0 |  1.29
Other   |            | 0.02111    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682764 ave 682764 max 682764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682764
Ave neighs/atom = 170.691
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.903863340466, Press = -3.85612412046853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17475.264   -17475.264   -17637.114   -17637.114    313.11135    313.11135    44295.348    44295.348   -449.57036   -449.57036 
   28000   -17468.997   -17468.997   -17631.783   -17631.783     314.9205     314.9205    44382.668    44382.668   -3155.8914   -3155.8914 
Loop time of 33.9625 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.544 ns/day, 9.434 hours/ns, 29.444 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.466     | 33.466     | 33.466     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14225    | 0.14225    | 0.14225    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.313      | 0.313      | 0.313      |   0.0 |  0.92
Other   |            | 0.04114    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682476 ave 682476 max 682476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682476
Ave neighs/atom = 170.619
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.899094293651, Press = -0.76826174606684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17468.997   -17468.997   -17631.783   -17631.783     314.9205     314.9205    44382.668    44382.668   -3155.8914   -3155.8914 
   29000   -17473.792   -17473.792   -17636.658   -17636.658    315.07504    315.07504    44295.054    44295.054   -309.92221   -309.92221 
Loop time of 32.3606 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.670 ns/day, 8.989 hours/ns, 30.902 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.814     | 31.814     | 31.814     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1998     | 0.1998     | 0.1998     |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30544    | 0.30544    | 0.30544    |   0.0 |  0.94
Other   |            | 0.04123    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  679602 ave 679602 max 679602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679602
Ave neighs/atom = 169.9
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.896017465643, Press = -0.0246764728537987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17473.792   -17473.792   -17636.658   -17636.658    315.07504    315.07504    44295.054    44295.054   -309.92221   -309.92221 
   30000     -17470.8     -17470.8    -17632.71    -17632.71    313.22567    313.22567    44279.587    44279.587    859.70759    859.70759 
Loop time of 32.8416 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.631 ns/day, 9.123 hours/ns, 30.449 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.305     | 32.305     | 32.305     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15233    | 0.15233    | 0.15233    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.343      | 0.343      | 0.343      |   0.0 |  1.04
Other   |            | 0.04114    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682518 ave 682518 max 682518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682518
Ave neighs/atom = 170.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.860063846781, Press = -0.461638167413182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000     -17470.8     -17470.8    -17632.71    -17632.71    313.22567    313.22567    44279.587    44279.587    859.70759    859.70759 
   31000    -17472.73    -17472.73   -17634.385   -17634.385    312.73342    312.73342    44300.786    44300.786   -268.65583   -268.65583 
Loop time of 29.4598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.933 ns/day, 8.183 hours/ns, 33.945 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.025     | 29.025     | 29.025     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071709   | 0.071709   | 0.071709   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32234    | 0.32234    | 0.32234    |   0.0 |  1.09
Other   |            | 0.04113    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682334 ave 682334 max 682334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682334
Ave neighs/atom = 170.583
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.865544739791, Press = -1.39576430842489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17472.73    -17472.73   -17634.385   -17634.385    312.73342    312.73342    44300.786    44300.786   -268.65583   -268.65583 
   32000   -17473.476   -17473.476   -17634.079   -17634.079    310.69556    310.69556    44290.071    44290.071    205.20538    205.20538 
Loop time of 30.2487 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.402 hours/ns, 33.059 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.752     | 29.752     | 29.752     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092141   | 0.092141   | 0.092141   |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34299    | 0.34299    | 0.34299    |   0.0 |  1.13
Other   |            | 0.06114    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681700 ave 681700 max 681700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681700
Ave neighs/atom = 170.425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.854573134785, Press = -0.670163577103771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17473.476   -17473.476   -17634.079   -17634.079    310.69556    310.69556    44290.071    44290.071    205.20538    205.20538 
   33000   -17471.871   -17471.871   -17633.136   -17633.136     311.9769     311.9769    44271.122    44271.122    1145.5133    1145.5133 
Loop time of 30.1534 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.865 ns/day, 8.376 hours/ns, 33.164 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.656     | 29.656     | 29.656     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10162    | 0.10162    | 0.10162    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37447    | 0.37447    | 0.37447    |   0.0 |  1.24
Other   |            | 0.02114    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681660 ave 681660 max 681660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681660
Ave neighs/atom = 170.415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.841244468839, Press = -0.457651787248629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17471.871   -17471.871   -17633.136   -17633.136     311.9769     311.9769    44271.122    44271.122    1145.5133    1145.5133 
   34000   -17469.117   -17469.117   -17634.414   -17634.414     319.7779     319.7779    44283.679    44283.679    500.51526    500.51526 
Loop time of 30.3434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.847 ns/day, 8.429 hours/ns, 32.956 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.757     | 29.757     | 29.757     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14244    | 0.14244    | 0.14244    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42292    | 0.42292    | 0.42292    |   0.0 |  1.39
Other   |            | 0.02119    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682612 ave 682612 max 682612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682612
Ave neighs/atom = 170.653
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.840150940112, Press = -2.04697351773438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17469.117   -17469.117   -17634.414   -17634.414     319.7779     319.7779    44283.679    44283.679    500.51526    500.51526 
   35000   -17474.237   -17474.237   -17635.902   -17635.902    312.75321    312.75321    44325.288    44325.288   -1430.8866   -1430.8866 
Loop time of 28.2533 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 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    | 27.708     | 27.708     | 27.708     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11166    | 0.11166    | 0.11166    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41194    | 0.41194    | 0.41194    |   0.0 |  1.46
Other   |            | 0.02128    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681652 ave 681652 max 681652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681652
Ave neighs/atom = 170.413
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887061989827, Press = -2.86970040116914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17474.237   -17474.237   -17635.902   -17635.902    312.75321    312.75321    44325.288    44325.288   -1430.8866   -1430.8866 
   36000   -17465.631   -17465.631   -17629.007   -17629.007    316.06251    316.06251    44358.114    44358.114   -1727.9299   -1727.9299 
Loop time of 31.2152 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.768 ns/day, 8.671 hours/ns, 32.036 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.682     | 30.682     | 30.682     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3472     | 0.3472     | 0.3472     |   0.0 |  1.11
Other   |            | 0.06216    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681510 ave 681510 max 681510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681510
Ave neighs/atom = 170.377
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 = 312.927407039575, Press = -0.585708222665631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17465.631   -17465.631   -17629.007   -17629.007    316.06251    316.06251    44358.114    44358.114   -1727.9299   -1727.9299 
   37000   -17472.475   -17472.475   -17636.489   -17636.489    317.29686    317.29686    44303.821    44303.821   -630.48513   -630.48513 
Loop time of 28.5324 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.028 ns/day, 7.926 hours/ns, 35.048 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.84      | 27.84      | 27.84      |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28128    | 0.28128    | 0.28128    |   0.0 |  0.99
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35513    | 0.35513    | 0.35513    |   0.0 |  1.24
Other   |            | 0.05642    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  680094 ave 680094 max 680094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680094
Ave neighs/atom = 170.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.968064301377, Press = -0.332815478172062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17472.475   -17472.475   -17636.489   -17636.489    317.29686    317.29686    44303.821    44303.821   -630.48513   -630.48513 
   38000   -17471.257   -17471.257   -17637.503   -17637.503    321.61514    321.61514      44302.3      44302.3   -638.50549   -638.50549 
Loop time of 27.8101 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.107 ns/day, 7.725 hours/ns, 35.958 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.44      | 27.44      | 27.44      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092155   | 0.092155   | 0.092155   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25662    | 0.25662    | 0.25662    |   0.0 |  0.92
Other   |            | 0.0212     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  681668 ave 681668 max 681668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 681668
Ave neighs/atom = 170.417
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.03959376889, Press = -0.770258158344026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17471.257   -17471.257   -17637.503   -17637.503    321.61514    321.61514      44302.3      44302.3   -638.50549   -638.50549 
   39000   -17470.049   -17470.049   -17635.417   -17635.417     319.9154     319.9154    44300.051    44300.051   -259.88144   -259.88144 
Loop time of 27.8215 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.106 ns/day, 7.728 hours/ns, 35.943 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    | 27.347     | 27.347     | 27.347     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091497   | 0.091497   | 0.091497   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36154    | 0.36154    | 0.36154    |   0.0 |  1.30
Other   |            | 0.02099    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  682280 ave 682280 max 682280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 682280
Ave neighs/atom = 170.57
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44295.9891396691

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0