# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.0320824623107905*${_u_distance}
variable latticeconst_converted equal 4.0320824623107905*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208246231079
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000374794 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65552.3426255506    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3426255506/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3426255506/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3426255506/(1*1*${_u_distance})
variable      V0_metal equal 65552.3426255506/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3426255506*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3426255506 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    65552.343    65552.343    2469.0985    2469.0985 
    1000   -13129.994   -13129.994   -13291.279   -13291.279    312.01845    312.01845    66417.993    66417.993    979.81606    979.81606 
Loop time of 20.8961 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.135 ns/day, 5.804 hours/ns, 47.856 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.257     | 20.257     | 20.257     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040529   | 0.040529   | 0.040529   |   0.0 |  0.19
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.47769    | 0.47769    | 0.47769    |   0.0 |  2.29
Other   |            | 0.1207     |            |       |  0.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.994   -13129.994   -13291.279   -13291.279    312.01845    312.01845    66417.993    66417.993    979.81606    979.81606 
    2000   -13139.073   -13139.073   -13290.107   -13290.107    292.18639    292.18639     66469.22     66469.22    68.168574    68.168574 
Loop time of 22.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.855 ns/day, 6.226 hours/ns, 44.619 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.836     | 21.836     | 21.836     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075175   | 0.075175   | 0.075175   |   0.0 |  0.34
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43971    | 0.43971    | 0.43971    |   0.0 |  1.96
Other   |            | 0.06069    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428424 ave 428424 max 428424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428424
Ave neighs/atom = 107.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13139.073   -13139.073   -13290.107   -13290.107    292.18639    292.18639     66469.22     66469.22    68.168574    68.168574 
    3000   -13137.981   -13137.981    -13289.92    -13289.92    293.93583    293.93583    66488.512    66488.512   -291.73922   -291.73922 
Loop time of 23.6319 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.656 ns/day, 6.564 hours/ns, 42.316 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.117     | 23.117     | 23.117     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039929   | 0.039929   | 0.039929   |   0.0 |  0.17
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41455    | 0.41455    | 0.41455    |   0.0 |  1.75
Other   |            | 0.06035    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427240 ave 427240 max 427240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427240
Ave neighs/atom = 106.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13137.981   -13137.981    -13289.92    -13289.92    293.93583    293.93583    66488.512    66488.512   -291.73922   -291.73922 
    4000   -13134.777   -13134.777   -13286.556   -13286.556    293.62711    293.62711    66524.108    66524.108   -432.32359   -432.32359 
Loop time of 23.2513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.716 ns/day, 6.459 hours/ns, 43.008 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.639     | 22.639     | 22.639     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082227   | 0.082227   | 0.082227   |   0.0 |  0.35
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.5097     | 0.5097     | 0.5097     |   0.0 |  2.19
Other   |            | 0.02054    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427168 ave 427168 max 427168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427168
Ave neighs/atom = 106.792
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.777   -13134.777   -13286.556   -13286.556    293.62711    293.62711    66524.108    66524.108   -432.32359   -432.32359 
    5000   -13140.463   -13140.463   -13290.011   -13290.011    289.31221    289.31221    66504.989    66504.989   -412.27205   -412.27205 
Loop time of 21.4168 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.034 ns/day, 5.949 hours/ns, 46.692 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.82      | 20.82      | 20.82      |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43645    | 0.43645    | 0.43645    |   0.0 |  2.04
Other   |            | 0.0605     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426696 ave 426696 max 426696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426696
Ave neighs/atom = 106.674
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 = 290.925402272674, Press = -405.15892191831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13140.463   -13140.463   -13290.011   -13290.011    289.31221    289.31221    66504.989    66504.989   -412.27205   -412.27205 
    6000   -13134.745   -13134.745   -13287.843   -13287.843    296.17943    296.17943    66592.453    66592.453   -1188.6232   -1188.6232 
Loop time of 23.5315 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.672 ns/day, 6.537 hours/ns, 42.496 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.969     | 22.969     | 22.969     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10181    | 0.10181    | 0.10181    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40016    | 0.40016    | 0.40016    |   0.0 |  1.70
Other   |            | 0.06031    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426650 ave 426650 max 426650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426650
Ave neighs/atom = 106.662
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 = 292.979155580164, Press = -46.6079837923883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.745   -13134.745   -13287.843   -13287.843    296.17943    296.17943    66592.453    66592.453   -1188.6232   -1188.6232 
    7000   -13139.981   -13139.981    -13289.08    -13289.08    288.44152    288.44152    66571.595    66571.595   -1023.9351   -1023.9351 
Loop time of 25.0791 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.445 ns/day, 6.966 hours/ns, 39.874 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.535     | 24.535     | 24.535     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059753   | 0.059753   | 0.059753   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44448    | 0.44448    | 0.44448    |   0.0 |  1.77
Other   |            | 0.04012    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425362 ave 425362 max 425362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425362
Ave neighs/atom = 106.341
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 = 292.960471405948, Press = -15.4607150633894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13139.981   -13139.981    -13289.08    -13289.08    288.44152    288.44152    66571.595    66571.595   -1023.9351   -1023.9351 
    8000   -13137.086   -13137.086   -13287.591   -13287.591    291.16245    291.16245    66555.769    66555.769   -759.59374   -759.59374 
Loop time of 24.7339 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.493 ns/day, 6.871 hours/ns, 40.430 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.199     | 24.199     | 24.199     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079542   | 0.079542   | 0.079542   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39502    | 0.39502    | 0.39502    |   0.0 |  1.60
Other   |            | 0.06041    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425272 ave 425272 max 425272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425272
Ave neighs/atom = 106.318
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 = 292.917463714286, Press = -4.48556106716125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13137.086   -13137.086   -13287.591   -13287.591    291.16245    291.16245    66555.769    66555.769   -759.59374   -759.59374 
    9000   -13138.614   -13138.614   -13290.486   -13290.486    293.80794    293.80794    66517.135    66517.135   -505.98938   -505.98938 
Loop time of 24.9002 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.470 ns/day, 6.917 hours/ns, 40.160 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    | 24.298     | 24.298     | 24.298     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17968    | 0.17968    | 0.17968    |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.38059    | 0.38059    | 0.38059    |   0.0 |  1.53
Other   |            | 0.04223    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425858 ave 425858 max 425858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425858
Ave neighs/atom = 106.465
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 = 292.787354342845, Press = -2.41234079852346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13138.614   -13138.614   -13290.486   -13290.486    293.80794    293.80794    66517.135    66517.135   -505.98938   -505.98938 
   10000   -13137.147   -13137.147   -13290.872   -13290.872    297.39215    297.39215    66487.919    66487.919    -25.03609    -25.03609 
Loop time of 23.9619 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.606 ns/day, 6.656 hours/ns, 41.733 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.407     | 23.407     | 23.407     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079288   | 0.079288   | 0.079288   |   0.0 |  0.33
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.43571    | 0.43571    | 0.43571    |   0.0 |  1.82
Other   |            | 0.0401     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426228 ave 426228 max 426228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426228
Ave neighs/atom = 106.557
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 = 292.808588809366, Press = -3.77374522183079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13137.147   -13137.147   -13290.872   -13290.872    297.39215    297.39215    66487.919    66487.919    -25.03609    -25.03609 
   11000   -13133.328   -13133.328   -13287.289   -13287.289    297.84829    297.84829      66493.5      66493.5   -80.643759   -80.643759 
Loop time of 24.4866 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.802 hours/ns, 40.839 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    | 24.023     | 24.023     | 24.023     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079271   | 0.079271   | 0.079271   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3644     | 0.3644     | 0.3644     |   0.0 |  1.49
Other   |            | 0.02022    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426696 ave 426696 max 426696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426696
Ave neighs/atom = 106.674
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 = 292.68890645525, Press = -2.51726829594361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13133.328   -13133.328   -13287.289   -13287.289    297.84829    297.84829      66493.5      66493.5   -80.643759   -80.643759 
   12000   -13137.602   -13137.602   -13288.453   -13288.453    291.83268    291.83268    66450.303    66450.303    340.33805    340.33805 
Loop time of 24.1517 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.577 ns/day, 6.709 hours/ns, 41.405 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.727     | 23.727     | 23.727     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079771   | 0.079771   | 0.079771   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32476    | 0.32476    | 0.32476    |   0.0 |  1.34
Other   |            | 0.02007    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426674 ave 426674 max 426674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426674
Ave neighs/atom = 106.668
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 = 292.880199753822, Press = -3.23894779288525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13137.602   -13137.602   -13288.453   -13288.453    291.83268    291.83268    66450.303    66450.303    340.33805    340.33805 
   13000   -13138.703   -13138.703   -13289.582   -13289.582    291.88627    291.88627    66434.553    66434.553    450.78515    450.78515 
Loop time of 23.8949 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.616 ns/day, 6.637 hours/ns, 41.850 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.342     | 23.342     | 23.342     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05997    | 0.05997    | 0.05997    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43261    | 0.43261    | 0.43261    |   0.0 |  1.81
Other   |            | 0.06027    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427986 ave 427986 max 427986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427986
Ave neighs/atom = 106.996
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 = 293.124290947759, Press = -5.79820145766131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13138.703   -13138.703   -13289.582   -13289.582    291.88627    291.88627    66434.553    66434.553    450.78515    450.78515 
   14000   -13133.862   -13133.862   -13285.949   -13285.949    294.22331    294.22331    66485.211    66485.211    90.123719    90.123719 
Loop time of 21.7962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.964 ns/day, 6.054 hours/ns, 45.880 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    | 21.316     | 21.316     | 21.316     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079536   | 0.079536   | 0.079536   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38114    | 0.38114    | 0.38114    |   0.0 |  1.75
Other   |            | 0.01997    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428342 ave 428342 max 428342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428342
Ave neighs/atom = 107.085
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 = 293.200711223878, Press = -8.17124576186161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13133.862   -13133.862   -13285.949   -13285.949    294.22331    294.22331    66485.211    66485.211    90.123719    90.123719 
   15000    -13136.35    -13136.35   -13288.976   -13288.976    295.26571    295.26571    66518.314    66518.314   -440.96619   -440.96619 
Loop time of 23.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.708 ns/day, 6.473 hours/ns, 42.915 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.616     | 22.616     | 22.616     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15948    | 0.15948    | 0.15948    |   0.0 |  0.68
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50699    | 0.50699    | 0.50699    |   0.0 |  2.18
Other   |            | 0.01983    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427446 ave 427446 max 427446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427446
Ave neighs/atom = 106.862
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 = 293.042439439126, Press = -5.82510371145773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13136.35    -13136.35   -13288.976   -13288.976    295.26571    295.26571    66518.314    66518.314   -440.96619   -440.96619 
   16000    -13139.09    -13139.09   -13288.496   -13288.496    289.03627    289.03627    66518.348    66518.348   -334.97657   -334.97657 
Loop time of 23.7631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.636 ns/day, 6.601 hours/ns, 42.082 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.281     | 23.281     | 23.281     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16973    | 0.16973    | 0.16973    |   0.0 |  0.71
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29193    | 0.29193    | 0.29193    |   0.0 |  1.23
Other   |            | 0.01994    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425926 ave 425926 max 425926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425926
Ave neighs/atom = 106.481
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 = 293.08446745338, Press = -3.36596976495304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13139.09    -13139.09   -13288.496   -13288.496    289.03627    289.03627    66518.348    66518.348   -334.97657   -334.97657 
   17000    -13135.73    -13135.73    -13286.95    -13286.95    292.54579    292.54579    66543.202    66543.202   -540.90679   -540.90679 
Loop time of 22.4887 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.842 ns/day, 6.247 hours/ns, 44.467 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.124     | 22.124     | 22.124     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099694   | 0.099694   | 0.099694   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24509    | 0.24509    | 0.24509    |   0.0 |  1.09
Other   |            | 0.02002    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426512 ave 426512 max 426512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426512
Ave neighs/atom = 106.628
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 = 292.978481083008, Press = -2.9347120490259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13135.73    -13135.73    -13286.95    -13286.95    292.54579    292.54579    66543.202    66543.202   -540.90679   -540.90679 
   18000   -13136.539   -13136.539   -13287.736   -13287.736    292.50049    292.50049    66542.496    66542.496   -696.62944   -696.62944 
Loop time of 20.4263 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.230 ns/day, 5.674 hours/ns, 48.956 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.065     | 20.065     | 20.065     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03891    | 0.03891    | 0.03891    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30254    | 0.30254    | 0.30254    |   0.0 |  1.48
Other   |            | 0.01958    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426294 ave 426294 max 426294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426294
Ave neighs/atom = 106.573
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 = 292.942632798527, Press = -2.28461726480363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13136.539   -13136.539   -13287.736   -13287.736    292.50049    292.50049    66542.496    66542.496   -696.62944   -696.62944 
   19000   -13132.701   -13132.701   -13286.088   -13286.088      296.738      296.738    66552.073    66552.073   -706.50743   -706.50743 
Loop time of 20.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.148 ns/day, 5.786 hours/ns, 48.005 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.308     | 20.308     | 20.308     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11929    | 0.11929    | 0.11929    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38392    | 0.38392    | 0.38392    |   0.0 |  1.84
Other   |            | 0.02006    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425994 ave 425994 max 425994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425994
Ave neighs/atom = 106.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.184069217939, Press = -1.45440907905434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13132.701   -13132.701   -13286.088   -13286.088      296.738      296.738    66552.073    66552.073   -706.50743   -706.50743 
   20000    -13137.78    -13137.78   -13289.978   -13289.978    294.43719    294.43719    66530.126    66530.126   -748.43109   -748.43109 
Loop time of 18.9154 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.568 ns/day, 5.254 hours/ns, 52.867 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.387     | 18.387     | 18.387     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15933    | 0.15933    | 0.15933    |   0.0 |  0.84
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27952    | 0.27952    | 0.27952    |   0.0 |  1.48
Other   |            | 0.08996    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426100 ave 426100 max 426100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426100
Ave neighs/atom = 106.525
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 = 293.16764863181, Press = -0.463084219074138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13137.78    -13137.78   -13289.978   -13289.978    294.43719    294.43719    66530.126    66530.126   -748.43109   -748.43109 
   21000   -13137.024   -13137.024    -13289.12    -13289.12    294.24166    294.24166    66504.537    66504.537   -268.10325   -268.10325 
Loop time of 19.8516 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.352 ns/day, 5.514 hours/ns, 50.374 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.398     | 19.398     | 19.398     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079152   | 0.079152   | 0.079152   |   0.0 |  0.40
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.3545     | 0.3545     | 0.3545     |   0.0 |  1.79
Other   |            | 0.02021    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425912 ave 425912 max 425912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425912
Ave neighs/atom = 106.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.180743522932, Press = 1.31136111850679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13137.024   -13137.024    -13289.12    -13289.12    294.24166    294.24166    66504.537    66504.537   -268.10325   -268.10325 
   22000   -13138.832   -13138.832   -13288.583   -13288.583    289.70311    289.70311    66455.849    66455.849    278.06048    278.06048 
Loop time of 19.4367 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.445 ns/day, 5.399 hours/ns, 51.449 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.076     | 19.076     | 19.076     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059061   | 0.059061   | 0.059061   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28198    | 0.28198    | 0.28198    |   0.0 |  1.45
Other   |            | 0.01993    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426546 ave 426546 max 426546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426546
Ave neighs/atom = 106.636
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.147598507718, Press = 1.54939733166774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13138.832   -13138.832   -13288.583   -13288.583    289.70311    289.70311    66455.849    66455.849    278.06048    278.06048 
   23000     -13135.3     -13135.3   -13288.436   -13288.436    296.25214    296.25214    66435.082    66435.082    559.85712    559.85712 
Loop time of 19.3653 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.462 ns/day, 5.379 hours/ns, 51.639 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.963     | 18.963     | 18.963     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07911    | 0.07911    | 0.07911    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28319    | 0.28319    | 0.28319    |   0.0 |  1.46
Other   |            | 0.03962    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427838 ave 427838 max 427838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427838
Ave neighs/atom = 106.96
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 = 293.071229803634, Press = 0.371184330344877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -13135.3     -13135.3   -13288.436   -13288.436    296.25214    296.25214    66435.082    66435.082    559.85712    559.85712 
   24000   -13134.493   -13134.493   -13289.789   -13289.789     300.4315     300.4315    66440.295    66440.295    587.52453    587.52453 
Loop time of 18.1022 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.773 ns/day, 5.028 hours/ns, 55.242 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.713     | 17.713     | 17.713     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058887   | 0.058887   | 0.058887   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31031    | 0.31031    | 0.31031    |   0.0 |  1.71
Other   |            | 0.01959    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428012 ave 428012 max 428012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428012
Ave neighs/atom = 107.003
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 = 293.044467300443, Press = -0.633177172863251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13134.493   -13134.493   -13289.789   -13289.789     300.4315     300.4315    66440.295    66440.295    587.52453    587.52453 
   25000    -13135.73    -13135.73   -13290.121   -13290.121    298.67947    298.67947    66437.056    66437.056    392.45067    392.45067 
Loop time of 22.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.870 ns/day, 6.201 hours/ns, 44.797 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.822     | 21.822     | 21.822     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11875    | 0.11875    | 0.11875    |   0.0 |  0.53
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36163    | 0.36163    | 0.36163    |   0.0 |  1.62
Other   |            | 0.02027    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427908 ave 427908 max 427908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427908
Ave neighs/atom = 106.977
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 = 293.150834922105, Press = -0.598638791263534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13135.73    -13135.73   -13290.121   -13290.121    298.67947    298.67947    66437.056    66437.056    392.45067    392.45067 
   26000   -13136.462   -13136.462   -13288.996   -13288.996    295.08746    295.08746    66382.705    66382.705    1137.2989    1137.2989 
Loop time of 23.0022 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.756 ns/day, 6.389 hours/ns, 43.474 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.542     | 22.542     | 22.542     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059041   | 0.059041   | 0.059041   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36159    | 0.36159    | 0.36159    |   0.0 |  1.57
Other   |            | 0.03976    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428238 ave 428238 max 428238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428238
Ave neighs/atom = 107.059
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 = 293.14194138423, Press = -0.702975458326334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13136.462   -13136.462   -13288.996   -13288.996    295.08746    295.08746    66382.705    66382.705    1137.2989    1137.2989 
   27000   -13142.405   -13142.405   -13293.858   -13293.858    292.99737    292.99737      66357.6      66357.6    1038.0106    1038.0106 
Loop time of 23.1954 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.725 ns/day, 6.443 hours/ns, 43.112 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.695     | 22.695     | 22.695     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078933   | 0.078933   | 0.078933   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40169    | 0.40169    | 0.40169    |   0.0 |  1.73
Other   |            | 0.0198     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429390 ave 429390 max 429390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429390
Ave neighs/atom = 107.347
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 = 293.091815852834, Press = -1.22361496232034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13142.405   -13142.405   -13293.858   -13293.858    292.99737    292.99737      66357.6      66357.6    1038.0106    1038.0106 
   28000   -13138.717   -13138.717   -13289.603   -13289.603    291.89904    291.89904    66404.886    66404.886    815.94947    815.94947 
Loop time of 23.3842 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.695 ns/day, 6.496 hours/ns, 42.764 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.104     | 23.104     | 23.104     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038886   | 0.038886   | 0.038886   |   0.0 |  0.17
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.22187    | 0.22187    | 0.22187    |   0.0 |  0.95
Other   |            | 0.01971    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429792 ave 429792 max 429792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429792
Ave neighs/atom = 107.448
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 = 293.086036696573, Press = -1.86913298922718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13138.717   -13138.717   -13289.603   -13289.603    291.89904    291.89904    66404.886    66404.886    815.94947    815.94947 
   29000   -13137.847   -13137.847   -13289.967   -13289.967     294.2868     294.2868    66451.285    66451.285     212.0185     212.0185 
Loop time of 22.9671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.762 ns/day, 6.380 hours/ns, 43.541 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.551     | 22.551     | 22.551     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078332   | 0.078332   | 0.078332   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29797    | 0.29797    | 0.29797    |   0.0 |  1.30
Other   |            | 0.0395     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428424 ave 428424 max 428424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428424
Ave neighs/atom = 107.106
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 = 293.101308453749, Press = -1.94783528587277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13137.847   -13137.847   -13289.967   -13289.967     294.2868     294.2868    66451.285    66451.285     212.0185     212.0185 
   30000   -13137.937   -13137.937   -13286.164   -13286.164    286.75531    286.75531    66456.052    66456.052    409.03456    409.03456 
Loop time of 21.4919 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.020 ns/day, 5.970 hours/ns, 46.529 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.141     | 21.141     | 21.141     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058304   | 0.058304   | 0.058304   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25248    | 0.25248    | 0.25248    |   0.0 |  1.17
Other   |            | 0.03976    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427938 ave 427938 max 427938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427938
Ave neighs/atom = 106.984
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 = 293.160010940922, Press = -1.42865515265576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13137.937   -13137.937   -13286.164   -13286.164    286.75531    286.75531    66456.052    66456.052    409.03456    409.03456 
   31000   -13137.964   -13137.964   -13288.942   -13288.942    292.07874    292.07874    66466.237    66466.237    111.19641    111.19641 
Loop time of 19.7441 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.376 ns/day, 5.484 hours/ns, 50.648 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.345     | 19.345     | 19.345     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03844    | 0.03844    | 0.03844    |   0.0 |  0.19
Output  | 0.020071   | 0.020071   | 0.020071   |   0.0 |  0.10
Modify  | 0.28035    | 0.28035    | 0.28035    |   0.0 |  1.42
Other   |            | 0.06025    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427856 ave 427856 max 427856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427856
Ave neighs/atom = 106.964
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 = 293.19356614769, Press = -1.40266729848014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13137.964   -13137.964   -13288.942   -13288.942    292.07874    292.07874    66466.237    66466.237    111.19641    111.19641 
   32000   -13140.417   -13140.417   -13291.995   -13291.995    293.23835    293.23835    66484.469    66484.469   -207.47099   -207.47099 
Loop time of 24.1596 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.576 ns/day, 6.711 hours/ns, 41.391 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.602     | 23.602     | 23.602     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067822   | 0.067822   | 0.067822   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41005    | 0.41005    | 0.41005    |   0.0 |  1.70
Other   |            | 0.07961    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427690 ave 427690 max 427690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427690
Ave neighs/atom = 106.922
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 = 293.236602697975, Press = -1.4472648154839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13140.417   -13140.417   -13291.995   -13291.995    293.23835    293.23835    66484.469    66484.469   -207.47099   -207.47099 
   33000    -13135.66    -13135.66   -13289.109   -13289.109    296.85926    296.85926    66540.408    66540.408   -712.37982   -712.37982 
Loop time of 24.0456 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.593 ns/day, 6.679 hours/ns, 41.588 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    | 23.489     | 23.489     | 23.489     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08794    | 0.08794    | 0.08794    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38918    | 0.38918    | 0.38918    |   0.0 |  1.62
Other   |            | 0.07961    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427146 ave 427146 max 427146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427146
Ave neighs/atom = 106.787
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 = 293.220690661383, Press = -1.4222765750863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13135.66    -13135.66   -13289.109   -13289.109    296.85926    296.85926    66540.408    66540.408   -712.37982   -712.37982 
   34000   -13137.233   -13137.233   -13286.762   -13286.762    289.27306    289.27306    66596.938    66596.938   -1298.9875   -1298.9875 
Loop time of 23.3284 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.704 ns/day, 6.480 hours/ns, 42.866 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    | 22.9       | 22.9       | 22.9       |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099429   | 0.099429   | 0.099429   |   0.0 |  0.43
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29026    | 0.29026    | 0.29026    |   0.0 |  1.24
Other   |            | 0.03891    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425674 ave 425674 max 425674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425674
Ave neighs/atom = 106.418
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 = 293.227076923063, Press = -1.2315132533298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13137.233   -13137.233   -13286.762   -13286.762    289.27306    289.27306    66596.938    66596.938   -1298.9875   -1298.9875 
   35000   -13137.851   -13137.851    -13290.14    -13290.14    294.61221    294.61221    66561.018    66561.018   -1123.5736   -1123.5736 
Loop time of 23.3317 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.703 ns/day, 6.481 hours/ns, 42.860 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.729     | 22.729     | 22.729     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048476   | 0.048476   | 0.048476   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49476    | 0.49476    | 0.49476    |   0.0 |  2.12
Other   |            | 0.05926    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425146 ave 425146 max 425146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425146
Ave neighs/atom = 106.287
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 = 293.228079086322, Press = -0.75520222486112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13137.851   -13137.851    -13290.14    -13290.14    294.61221    294.61221    66561.018    66561.018   -1123.5736   -1123.5736 
   36000   -13135.055   -13135.055   -13287.672   -13287.672    295.24822    295.24822    66549.699    66549.699   -775.50222   -775.50222 
Loop time of 22.0658 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.916 ns/day, 6.129 hours/ns, 45.319 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.592     | 21.592     | 21.592     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077523   | 0.077523   | 0.077523   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33697    | 0.33697    | 0.33697    |   0.0 |  1.53
Other   |            | 0.05942    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425278 ave 425278 max 425278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425278
Ave neighs/atom = 106.32
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 = 293.257019601507, Press = -0.772667409802498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13135.055   -13135.055   -13287.672   -13287.672    295.24822    295.24822    66549.699    66549.699   -775.50222   -775.50222 
   37000   -13137.699   -13137.699   -13289.604   -13289.604    293.86983    293.86983    66534.825    66534.825   -691.71553   -691.71553 
Loop time of 21.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.934 ns/day, 6.101 hours/ns, 45.533 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.395     | 21.395     | 21.395     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057345   | 0.057345   | 0.057345   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44005    | 0.44005    | 0.44005    |   0.0 |  2.00
Other   |            | 0.06922    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  425778 ave 425778 max 425778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425778
Ave neighs/atom = 106.445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.257676754266, Press = -0.749829678290048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13137.699   -13137.699   -13289.604   -13289.604    293.86983    293.86983    66534.825    66534.825   -691.71553   -691.71553 
   38000   -13133.141   -13133.141   -13286.266   -13286.266    296.23213    296.23213    66593.929    66593.929   -1181.9482   -1181.9482 
Loop time of 22.8948 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.774 ns/day, 6.360 hours/ns, 43.678 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    | 22.498     | 22.498     | 22.498     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067866   | 0.067866   | 0.067866   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28929    | 0.28929    | 0.28929    |   0.0 |  1.26
Other   |            | 0.03938    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426356 ave 426356 max 426356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426356
Ave neighs/atom = 106.589
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 = 293.313426956143, Press = -0.402078668161834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13133.141   -13133.141   -13286.266   -13286.266    296.23213    296.23213    66593.929    66593.929   -1181.9482   -1181.9482 
   39000   -13139.569   -13139.569   -13289.249   -13289.249    289.56663    289.56663    66549.412    66549.412   -770.70163   -770.70163 
Loop time of 23.8335 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.625 ns/day, 6.620 hours/ns, 41.958 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.255     | 23.255     | 23.255     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078195   | 0.078195   | 0.078195   |   0.0 |  0.33
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.42037    | 0.42037    | 0.42037    |   0.0 |  1.76
Other   |            | 0.07965    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  424876 ave 424876 max 424876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424876
Ave neighs/atom = 106.219
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 = 293.323990978866, Press = 0.601166446770051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13139.569   -13139.569   -13289.249   -13289.249    289.56663    289.56663    66549.412    66549.412   -770.70163   -770.70163 
   40000   -13138.532   -13138.532   -13286.696   -13286.696    286.63269    286.63269    66494.354    66494.354   -119.11799   -119.11799 
Loop time of 25.7048 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.361 ns/day, 7.140 hours/ns, 38.903 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    | 25.084     | 25.084     | 25.084     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0376     | 0.0376     | 0.0376     |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46399    | 0.46399    | 0.46399    |   0.0 |  1.81
Other   |            | 0.1195     |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  426090 ave 426090 max 426090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426090
Ave neighs/atom = 106.522
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
66482.608345581

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0