# 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 3.614999085664749*${_u_distance}
variable latticeconst_converted equal 3.614999085664749*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499908566475
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000462055 secs

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

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_667696763561_000-files/b'AlCu.adp' Cu
Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20
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 47241.5975287927    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*1*${_u_distance})
variable      V0_metal equal 47241.5975287927/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.5975287927*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.5975287927 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.468   -14008.468       -14160       -14160       293.15       293.15    47241.598    47241.598    3426.0709    3426.0709 
    1000   -13844.546   -13844.546   -13998.703   -13998.703    298.22775    298.22775    47956.456    47956.456    -1078.988    -1078.988 
Loop time of 46.6444 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.852 ns/day, 12.957 hours/ns, 21.439 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.22      | 46.22      | 46.22      |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15158    | 0.15158    | 0.15158    |   0.0 |  0.32
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.23189    | 0.23189    | 0.23189    |   0.0 |  0.50
Other   |            | 0.04108    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    400000 ave 400000 max 400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13844.546   -13844.546   -13998.703   -13998.703    298.22775    298.22775    47956.456    47956.456    -1078.988    -1078.988 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59419    289.59419    47873.801    47873.801    149.97194    149.97194 
Loop time of 49.1249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.759 ns/day, 13.646 hours/ns, 20.356 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.735     | 48.735     | 48.735     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11198    | 0.11198    | 0.11198    |   0.0 |  0.23
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.23641    | 0.23641    | 0.23641    |   0.0 |  0.48
Other   |            | 0.0413     |            |       |  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:    397158 ave 397158 max 397158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397158
Ave neighs/atom = 99.2895
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13858.443   -13858.443   -14008.138   -14008.138    289.59419    289.59419    47873.801    47873.801    149.97194    149.97194 
    3000   -13849.869   -13849.869   -13998.475   -13998.475    287.48883    287.48883    47931.134    47931.134   -479.07509   -479.07509 
Loop time of 46.2825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.867 ns/day, 12.856 hours/ns, 21.606 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.952     | 45.952     | 45.952     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072606   | 0.072606   | 0.072606   |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23704    | 0.23704    | 0.23704    |   0.0 |  0.51
Other   |            | 0.02115    |            |       |  0.05

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:    397526 ave 397526 max 397526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397526
Ave neighs/atom = 99.3815
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13849.869   -13849.869   -13998.475   -13998.475    287.48883    287.48883    47931.134    47931.134   -479.07509   -479.07509 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17745    287.17745    47866.621    47866.621    545.02359    545.02359 
Loop time of 42.6175 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.027 ns/day, 11.838 hours/ns, 23.465 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.288     | 42.288     | 42.288     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091836   | 0.091836   | 0.091836   |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.216      | 0.216      | 0.216      |   0.0 |  0.51
Other   |            | 0.02113    |            |       |  0.05

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:    397071 ave 397071 max 397071 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397071
Ave neighs/atom = 99.2678
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) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13858.35    -13858.35   -14006.795   -14006.795    287.17745    287.17745    47866.621    47866.621    545.02359    545.02359 
    5000   -13850.101   -13850.101    -13999.33    -13999.33    288.69359    288.69359    47899.475    47899.475    400.48523    400.48523 
Loop time of 43.1412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.984 hours/ns, 23.180 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.786     | 42.786     | 42.786     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073107   | 0.073107   | 0.073107   |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2401     | 0.2401     | 0.2401     |   0.0 |  0.56
Other   |            | 0.04146    |            |       |  0.10

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:    397716 ave 397716 max 397716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397716
Ave neighs/atom = 99.429
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 = 297.151319217368, Press = -640.128930379114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13850.101   -13850.101    -13999.33    -13999.33    288.69359    288.69359    47899.475    47899.475    400.48523    400.48523 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19036    291.19036    47888.177    47888.177    -135.9918    -135.9918 
Loop time of 42.3067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.042 ns/day, 11.752 hours/ns, 23.637 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.93      | 41.93      | 41.93      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11199    | 0.11199    | 0.11199    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24377    | 0.24377    | 0.24377    |   0.0 |  0.58
Other   |            | 0.02132    |            |       |  0.05

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:    397396 ave 397396 max 397396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397396
Ave neighs/atom = 99.349
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 = 293.070679622256, Press = -6.35124641707931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.387   -13856.387   -14006.907   -14006.907    291.19036    291.19036    47888.177    47888.177    -135.9918    -135.9918 
    7000   -13852.599   -13852.599   -14005.805   -14005.805     296.3859     296.3859    47874.083    47874.083    535.28125    535.28125 
Loop time of 40.9535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.110 ns/day, 11.376 hours/ns, 24.418 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.578     | 40.578     | 40.578     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092027   | 0.092027   | 0.092027   |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20228    | 0.20228    | 0.20228    |   0.0 |  0.49
Other   |            | 0.08129    |            |       |  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:    397415 ave 397415 max 397415 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397415
Ave neighs/atom = 99.3538
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 = 293.405809294186, Press = -32.2213681850519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13852.599   -13852.599   -14005.805   -14005.805     296.3859     296.3859    47874.083    47874.083    535.28125    535.28125 
    8000   -13850.852   -13850.852   -14002.736   -14002.736    293.83052    293.83052    47981.281    47981.281   -2331.2687   -2331.2687 
Loop time of 38.7037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.751 hours/ns, 25.837 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.327     | 38.327     | 38.327     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092517   | 0.092517   | 0.092517   |   0.0 |  0.24
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26252    | 0.26252    | 0.26252    |   0.0 |  0.68
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:    397593 ave 397593 max 397593 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397593
Ave neighs/atom = 99.3983
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 = 292.982300597876, Press = -1.59200184085008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13850.852   -13850.852   -14002.736   -14002.736    293.83052    293.83052    47981.281    47981.281   -2331.2687   -2331.2687 
    9000    -13856.65    -13856.65   -14007.943   -14007.943    292.68729    292.68729    47821.853    47821.853     1775.639     1775.639 
Loop time of 39.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.167 ns/day, 11.077 hours/ns, 25.078 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.569     | 39.569     | 39.569     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052415   | 0.052415   | 0.052415   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23305    | 0.23305    | 0.23305    |   0.0 |  0.58
Other   |            | 0.0214     |            |       |  0.05

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:    397095 ave 397095 max 397095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397095
Ave neighs/atom = 99.2738
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 = 293.249077827441, Press = -4.17495940770229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13856.65    -13856.65   -14007.943   -14007.943    292.68729    292.68729    47821.853    47821.853     1775.639     1775.639 
   10000   -13846.919   -13846.919   -14000.345   -14000.345    296.81381    296.81381    47949.733    47949.733   -1052.4153   -1052.4153 
Loop time of 39.2666 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.200 ns/day, 10.907 hours/ns, 25.467 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.921     | 38.921     | 38.921     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052451   | 0.052451   | 0.052451   |   0.0 |  0.13
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.272      | 0.272      | 0.272      |   0.0 |  0.69
Other   |            | 0.0215     |            |       |  0.05

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:    397798 ave 397798 max 397798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397798
Ave neighs/atom = 99.4495
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 = 293.396697988465, Press = -10.6888738051274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13846.919   -13846.919   -14000.345   -14000.345    296.81381    296.81381    47949.733    47949.733   -1052.4153   -1052.4153 
   11000   -13854.857   -13854.857   -14004.174   -14004.174    288.86271    288.86271    47862.969    47862.969    938.67814    938.67814 
Loop time of 36.8764 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.243 hours/ns, 27.118 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.559     | 36.559     | 36.559     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053663   | 0.053663   | 0.053663   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22264    | 0.22264    | 0.22264    |   0.0 |  0.60
Other   |            | 0.04145    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    397181 ave 397181 max 397181 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397181
Ave neighs/atom = 99.2952
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 = 293.585511663941, Press = -0.725325596410508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13854.857   -13854.857   -14004.174   -14004.174    288.86271    288.86271    47862.969    47862.969    938.67814    938.67814 
   12000   -13846.068   -13846.068   -14000.581   -14000.581    298.91745    298.91745    47936.777    47936.777   -705.60199   -705.60199 
Loop time of 36.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.121 hours/ns, 27.445 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.197     | 36.197     | 36.197     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052516   | 0.052516   | 0.052516   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16621    | 0.16621    | 0.16621    |   0.0 |  0.46
Other   |            | 0.02144    |            |       |  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:    397682 ave 397682 max 397682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397682
Ave neighs/atom = 99.4205
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 = 293.692985275376, Press = -9.24096523191235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13846.068   -13846.068   -14000.581   -14000.581    298.91745    298.91745    47936.777    47936.777   -705.60199   -705.60199 
   13000   -13858.925   -13858.925    -14006.94    -14006.94     286.3443     286.3443    47886.603    47886.603   -33.805316   -33.805316 
Loop time of 36.0752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.021 hours/ns, 27.720 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.817     | 35.817     | 35.817     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052915   | 0.052915   | 0.052915   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18336    | 0.18336    | 0.18336    |   0.0 |  0.51
Other   |            | 0.02146    |            |       |  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:    397284 ave 397284 max 397284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397284
Ave neighs/atom = 99.321
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 = 293.724718949618, Press = -0.414707392681736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13858.925   -13858.925    -14006.94    -14006.94     286.3443     286.3443    47886.603    47886.603   -33.805316   -33.805316 
   14000   -13852.136   -13852.136   -14005.889   -14005.889    297.44508    297.44508    47885.919    47885.919    223.87572    223.87572 
Loop time of 34.4626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.573 hours/ns, 29.017 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.223     | 34.223     | 34.223     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053511   | 0.053511   | 0.053511   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16429    | 0.16429    | 0.16429    |   0.0 |  0.48
Other   |            | 0.0215     |            |       |  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:    397567 ave 397567 max 397567 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397567
Ave neighs/atom = 99.3918
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 = 293.584068567956, Press = -4.72234235060334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13852.136   -13852.136   -14005.889   -14005.889    297.44508    297.44508    47885.919    47885.919    223.87572    223.87572 
   15000   -13856.613   -13856.613   -14006.633   -14006.633    290.22372    290.22372    47904.733    47904.733     -517.857     -517.857 
Loop time of 44.3608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.948 ns/day, 12.322 hours/ns, 22.542 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.955     | 43.955     | 43.955     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12956    | 0.12956    | 0.12956    |   0.0 |  0.29
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.23385    | 0.23385    | 0.23385    |   0.0 |  0.53
Other   |            | 0.04263    |            |       |  0.10

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:    397477 ave 397477 max 397477 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397477
Ave neighs/atom = 99.3692
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 = 293.347605078066, Press = -2.89828813438672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13856.613   -13856.613   -14006.633   -14006.633    290.22372    290.22372    47904.733    47904.733     -517.857     -517.857 
   16000   -13853.669   -13853.669   -14006.538   -14006.538    295.73608    295.73608    47873.568    47873.568       386.88       386.88 
Loop time of 48.9043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.767 ns/day, 13.585 hours/ns, 20.448 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.5       | 48.5       | 48.5       |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054947   | 0.054947   | 0.054947   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30663    | 0.30663    | 0.30663    |   0.0 |  0.63
Other   |            | 0.04218    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    397435 ave 397435 max 397435 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397435
Ave neighs/atom = 99.3588
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 = 293.274383131782, Press = -2.43862857510448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13853.669   -13853.669   -14006.538   -14006.538    295.73608    295.73608    47873.568    47873.568       386.88       386.88 
   17000    -13849.55    -13849.55   -14001.883   -14001.883    294.69971    294.69971      47966.6      47966.6   -1757.6948   -1757.6948 
Loop time of 45.5304 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.898 ns/day, 12.647 hours/ns, 21.963 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.135     | 45.135     | 45.135     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085554   | 0.085554   | 0.085554   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26758    | 0.26758    | 0.26758    |   0.0 |  0.59
Other   |            | 0.04246    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    397592 ave 397592 max 397592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397592
Ave neighs/atom = 99.398
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 = 293.128244329802, Press = -7.5775421752495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13849.55    -13849.55   -14001.883   -14001.883    294.69971    294.69971      47966.6      47966.6   -1757.6948   -1757.6948 
   18000       -13855       -13855   -14005.829   -14005.829    291.78843    291.78843     47865.02     47865.02    763.43233    763.43233 
Loop time of 47.2518 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.829 ns/day, 13.126 hours/ns, 21.163 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.839     | 46.839     | 46.839     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096596   | 0.096596   | 0.096596   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2938     | 0.2938     | 0.2938     |   0.0 |  0.62
Other   |            | 0.02219    |            |       |  0.05

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:    397085 ave 397085 max 397085 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397085
Ave neighs/atom = 99.2712
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 = 293.213313112283, Press = 1.49074605098488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000       -13855       -13855   -14005.829   -14005.829    291.78843    291.78843     47865.02     47865.02    763.43233    763.43233 
   19000   -13851.672   -13851.672   -14002.251   -14002.251    291.30489    291.30489    47900.801    47900.801    67.654231    67.654231 
Loop time of 45.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.881 ns/day, 12.760 hours/ns, 21.769 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.571     | 45.571     | 45.571     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085705   | 0.085705   | 0.085705   |   0.0 |  0.19
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.23803    | 0.23803    | 0.23803    |   0.0 |  0.52
Other   |            | 0.04246    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    397712 ave 397712 max 397712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397712
Ave neighs/atom = 99.428
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 = 293.271484725697, Press = -4.73943286646006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13851.672   -13851.672   -14002.251   -14002.251    291.30489    291.30489    47900.801    47900.801    67.654231    67.654231 
   20000    -13855.79    -13855.79   -14008.593   -14008.593    295.60712    295.60712    47897.756    47897.756   -457.48903   -457.48903 
Loop time of 46.9378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.841 ns/day, 13.038 hours/ns, 21.305 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.532     | 46.532     | 46.532     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095273   | 0.095273   | 0.095273   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28851    | 0.28851    | 0.28851    |   0.0 |  0.61
Other   |            | 0.0223     |            |       |  0.05

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:    397484 ave 397484 max 397484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397484
Ave neighs/atom = 99.371
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 = 293.319434935219, Press = -1.14645111636467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13855.79    -13855.79   -14008.593   -14008.593    295.60712    295.60712    47897.756    47897.756   -457.48903   -457.48903 
   21000   -13857.562   -13857.562   -14007.045   -14007.045    289.18596    289.18596    47872.511    47872.511    399.53454    399.53454 
Loop time of 44.8922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.925 ns/day, 12.470 hours/ns, 22.276 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.498     | 44.498     | 44.498     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095003   | 0.095003   | 0.095003   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27692    | 0.27692    | 0.27692    |   0.0 |  0.62
Other   |            | 0.02209    |            |       |  0.05

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:    397567 ave 397567 max 397567 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397567
Ave neighs/atom = 99.3918
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 = 293.306234606172, Press = -3.33210767632167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13857.562   -13857.562   -14007.045   -14007.045    289.18596    289.18596    47872.511    47872.511    399.53454    399.53454 
   22000   -13852.038   -13852.038   -14003.141   -14003.141    292.31789    292.31789    47939.267    47939.267   -1112.1197   -1112.1197 
Loop time of 42.3286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.041 ns/day, 11.758 hours/ns, 23.625 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.967     | 41.967     | 41.967     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075506   | 0.075506   | 0.075506   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23377    | 0.23377    | 0.23377    |   0.0 |  0.55
Other   |            | 0.05219    |            |       |  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:    397730 ave 397730 max 397730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397730
Ave neighs/atom = 99.4325
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 = 293.201550946302, Press = -1.04152478494082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13852.038   -13852.038   -14003.141   -14003.141    292.31789    292.31789    47939.267    47939.267   -1112.1197   -1112.1197 
   23000    -13855.01    -13855.01   -14007.195   -14007.195    294.41243    294.41243    47830.589    47830.589    1691.2282    1691.2282 
Loop time of 45.9716 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.770 hours/ns, 21.753 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.547     | 45.547     | 45.547     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075248   | 0.075248   | 0.075248   |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28696    | 0.28696    | 0.28696    |   0.0 |  0.62
Other   |            | 0.0622     |            |       |  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:    397309 ave 397309 max 397309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397309
Ave neighs/atom = 99.3273
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 = 293.163477303697, Press = -1.99032921939211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13855.01    -13855.01   -14007.195   -14007.195    294.41243    294.41243    47830.589    47830.589    1691.2282    1691.2282 
   24000    -13858.86    -13858.86   -14006.366   -14006.366    285.36093    285.36093    47924.535    47924.535   -1091.6558   -1091.6558 
Loop time of 44.2822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.301 hours/ns, 22.582 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.897     | 43.897     | 43.897     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075529   | 0.075529   | 0.075529   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2874     | 0.2874     | 0.2874     |   0.0 |  0.65
Other   |            | 0.0222     |            |       |  0.05

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:    397851 ave 397851 max 397851 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397851
Ave neighs/atom = 99.4627
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 = 293.18892616874, Press = -2.70845223822038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13858.86    -13858.86   -14006.366   -14006.366    285.36093    285.36093    47924.535    47924.535   -1091.6558   -1091.6558 
   25000   -13852.377   -13852.377   -14005.031   -14005.031    295.32072    295.32072    47856.662    47856.662    1124.1481    1124.1481 
Loop time of 46.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.860 ns/day, 12.905 hours/ns, 21.525 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.014     | 46.014     | 46.014     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095377   | 0.095377   | 0.095377   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32634    | 0.32634    | 0.32634    |   0.0 |  0.70
Other   |            | 0.02202    |            |       |  0.05

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:    397394 ave 397394 max 397394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397394
Ave neighs/atom = 99.3485
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 = 293.120070890494, Press = 0.30950122651722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13852.377   -13852.377   -14005.031   -14005.031    295.32072    295.32072    47856.662    47856.662    1124.1481    1124.1481 
   26000   -13856.686   -13856.686    -14005.52    -14005.52    287.93084    287.93084    47888.858    47888.858    16.274047    16.274047 
Loop time of 51.2889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.685 ns/day, 14.247 hours/ns, 19.497 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.968     | 50.968     | 50.968     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073948   | 0.073948   | 0.073948   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22488    | 0.22488    | 0.22488    |   0.0 |  0.44
Other   |            | 0.02174    |            |       |  0.04

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:    397672 ave 397672 max 397672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397672
Ave neighs/atom = 99.418
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 = 293.09598390346, Press = -5.01387206110188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13856.686   -13856.686    -14005.52    -14005.52    287.93084    287.93084    47888.858    47888.858    16.274047    16.274047 
   27000   -13853.653   -13853.653   -14005.158   -14005.158    293.09656    293.09656    47915.271    47915.271   -641.71865   -641.71865 
Loop time of 50.0299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.727 ns/day, 13.897 hours/ns, 19.988 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.566     | 49.566     | 49.566     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1144     | 0.1144     | 0.1144     |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30739    | 0.30739    | 0.30739    |   0.0 |  0.61
Other   |            | 0.04199    |            |       |  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:    397454 ave 397454 max 397454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397454
Ave neighs/atom = 99.3635
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 = 293.180481552996, Press = 0.596645929026402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13853.653   -13853.653   -14005.158   -14005.158    293.09656    293.09656    47915.271    47915.271   -641.71865   -641.71865 
   28000   -13851.856   -13851.856   -14005.372   -14005.372    296.98807    296.98807     47865.74     47865.74    835.33438    835.33438 
Loop time of 51.3956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.681 ns/day, 14.277 hours/ns, 19.457 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.012     | 51.012     | 51.012     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094238   | 0.094238   | 0.094238   |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26715    | 0.26715    | 0.26715    |   0.0 |  0.52
Other   |            | 0.0219     |            |       |  0.04

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:    397315 ave 397315 max 397315 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397315
Ave neighs/atom = 99.3287
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 = 293.198418025027, Press = -1.6470366310087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13851.856   -13851.856   -14005.372   -14005.372    296.98807    296.98807     47865.74     47865.74    835.33438    835.33438 
   29000   -13855.333   -13855.333   -14006.099   -14006.099     291.6688     291.6688    47914.633    47914.633   -757.90748   -757.90748 
Loop time of 51.9845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.662 ns/day, 14.440 hours/ns, 19.237 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.483     | 51.483     | 51.483     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11446    | 0.11446    | 0.11446    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34546    | 0.34546    | 0.34546    |   0.0 |  0.66
Other   |            | 0.04191    |            |       |  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:    397508 ave 397508 max 397508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397508
Ave neighs/atom = 99.377
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 = 293.166935941658, Press = -0.682175153371667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13855.333   -13855.333   -14006.099   -14006.099     291.6688     291.6688    47914.633    47914.633   -757.90748   -757.90748 
   30000   -13855.733   -13855.733   -14007.863   -14007.863    294.30645    294.30645    47833.424    47833.424    1487.7178    1487.7178 
Loop time of 48.9913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.764 ns/day, 13.609 hours/ns, 20.412 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.689     | 48.689     | 48.689     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073974   | 0.073974   | 0.073974   |   0.0 |  0.15
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18684    | 0.18684    | 0.18684    |   0.0 |  0.38
Other   |            | 0.04179    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    397266 ave 397266 max 397266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397266
Ave neighs/atom = 99.3165
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 = 293.20593427242, Press = -1.49102610396559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13855.733   -13855.733   -14007.863   -14007.863    294.30645    294.30645    47833.424    47833.424    1487.7178    1487.7178 
   31000   -13852.287   -13852.287   -14004.847   -14004.847    295.13687    295.13687    47973.888    47973.888   -2341.9398   -2341.9398 
Loop time of 53.4581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.616 ns/day, 14.849 hours/ns, 18.706 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.028     | 53.028     | 53.028     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094388   | 0.094388   | 0.094388   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29404    | 0.29404    | 0.29404    |   0.0 |  0.55
Other   |            | 0.04179    |            |       |  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:    397734 ave 397734 max 397734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397734
Ave neighs/atom = 99.4335
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 = 293.203842467446, Press = -1.74020197343016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13852.287   -13852.287   -14004.847   -14004.847    295.13687    295.13687    47973.888    47973.888   -2341.9398   -2341.9398 
   32000   -13858.568   -13858.568   -14008.606   -14008.606    290.25876    290.25876    47791.263    47791.263    2611.9632    2611.9632 
Loop time of 52.2435 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.654 ns/day, 14.512 hours/ns, 19.141 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.823     | 51.823     | 51.823     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073938   | 0.073938   | 0.073938   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32444    | 0.32444    | 0.32444    |   0.0 |  0.62
Other   |            | 0.02194    |            |       |  0.04

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:    397041 ave 397041 max 397041 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397041
Ave neighs/atom = 99.2602
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 = 293.154344237183, Press = 1.42734771834436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13858.568   -13858.568   -14008.606   -14008.606    290.25876    290.25876    47791.263    47791.263    2611.9632    2611.9632 
   33000   -13853.244   -13853.244   -14006.284   -14006.284    296.06728    296.06728    47909.683    47909.683   -602.42767   -602.42767 
Loop time of 52.6481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.641 ns/day, 14.624 hours/ns, 18.994 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.168     | 52.168     | 52.168     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13404    | 0.13404    | 0.13404    |   0.0 |  0.25
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.30462    | 0.30462    | 0.30462    |   0.0 |  0.58
Other   |            | 0.04186    |            |       |  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:    397897 ave 397897 max 397897 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397897
Ave neighs/atom = 99.4742
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 = 293.118332122036, Press = -2.48719572636249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13853.244   -13853.244   -14006.284   -14006.284    296.06728    296.06728    47909.683    47909.683   -602.42767   -602.42767 
   34000   -13852.958   -13852.958   -14004.884   -14004.884    293.91094    293.91094    47907.364    47907.364   -349.02478   -349.02478 
Loop time of 53.6931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.609 ns/day, 14.915 hours/ns, 18.624 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.272     | 53.272     | 53.272     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094069   | 0.094069   | 0.094069   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28494    | 0.28494    | 0.28494    |   0.0 |  0.53
Other   |            | 0.04176    |            |       |  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:    397154 ave 397154 max 397154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397154
Ave neighs/atom = 99.2885
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47892.4625898831

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0