# 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 = 0.000342846 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -13298.806   -13298.806       -13440       -13440       273.15       273.15    65552.343    65552.343    2300.6462    2300.6462 
    1000   -13151.045   -13151.045   -13301.718   -13301.718    291.48789    291.48789    66339.277    66339.277    1110.6563    1110.6563 
Loop time of 20.6443 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.185 ns/day, 5.735 hours/ns, 48.439 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.229     | 20.229     | 20.229     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040826   | 0.040826   | 0.040826   |   0.0 |  0.20
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.33433    | 0.33433    | 0.33433    |   0.0 |  1.62
Other   |            | 0.04011    |            |       |  0.19

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   -13151.045   -13151.045   -13301.718   -13301.718    291.48789    291.48789    66339.277    66339.277    1110.6563    1110.6563 
    2000   -13159.547   -13159.547   -13300.109   -13300.109    271.92733    271.92733    66389.406    66389.406    222.60629    222.60629 
Loop time of 23.1063 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.739 ns/day, 6.418 hours/ns, 43.278 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    | 22.445     | 22.445     | 22.445     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13104    | 0.13104    | 0.13104    |   0.0 |  0.57
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.38985    | 0.38985    | 0.38985    |   0.0 |  1.69
Other   |            | 0.1406     |            |       |  0.61

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:  429760 ave 429760 max 429760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429760
Ave neighs/atom = 107.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -13159.547   -13159.547   -13300.109   -13300.109    271.92733    271.92733    66389.406    66389.406    222.60629    222.60629 
    3000   -13158.827   -13158.827    -13300.28    -13300.28     273.6511     273.6511    66425.758    66425.758   -322.52739   -322.52739 
Loop time of 22.1661 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.898 ns/day, 6.157 hours/ns, 45.114 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.684     | 21.684     | 21.684     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11106    | 0.11106    | 0.11106    |   0.0 |  0.50
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32757    | 0.32757    | 0.32757    |   0.0 |  1.48
Other   |            | 0.04307    |            |       |  0.19

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:  428618 ave 428618 max 428618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428618
Ave neighs/atom = 107.154
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   -13158.827   -13158.827    -13300.28    -13300.28     273.6511     273.6511    66425.758    66425.758   -322.52739   -322.52739 
    4000   -13155.361   -13155.361   -13296.919   -13296.919    273.85398    273.85398    66429.147    66429.147   -49.198294   -49.198294 
Loop time of 21.8371 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.957 ns/day, 6.066 hours/ns, 45.794 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    | 21.451     | 21.451     | 21.451     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060328   | 0.060328   | 0.060328   |   0.0 |  0.28
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30573    | 0.30573    | 0.30573    |   0.0 |  1.40
Other   |            | 0.02035    |            |       |  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:  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 
    4000   -13155.361   -13155.361   -13296.919   -13296.919    273.85398    273.85398    66429.147    66429.147   -49.198294   -49.198294 
    5000   -13160.911   -13160.911    -13299.68    -13299.68    268.45651    268.45651    66388.324    66388.324    162.21246    162.21246 
Loop time of 22.1654 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.898 ns/day, 6.157 hours/ns, 45.115 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.657     | 21.657     | 21.657     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17113    | 0.17113    | 0.17113    |   0.0 |  0.77
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3165     | 0.3165     | 0.3165     |   0.0 |  1.43
Other   |            | 0.02034    |            |       |  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:  427890 ave 427890 max 427890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427890
Ave neighs/atom = 106.972
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 = 270.060972488303, Press = 44.3808566924711
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   -13160.911   -13160.911    -13299.68    -13299.68    268.45651    268.45651    66388.324    66388.324    162.21246    162.21246 
    6000   -13155.563   -13155.563   -13298.736   -13298.736    276.97793    276.97793    66389.007    66389.007    268.86294    268.86294 
Loop time of 23.4227 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.506 hours/ns, 42.694 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.834     | 22.834     | 22.834     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10042    | 0.10042    | 0.10042    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44869    | 0.44869    | 0.44869    |   0.0 |  1.92
Other   |            | 0.04003    |            |       |  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:  428608 ave 428608 max 428608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428608
Ave neighs/atom = 107.152
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 = 273.059818870823, Press = -15.4831323353989
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   -13155.563   -13155.563   -13298.736   -13298.736    276.97793    276.97793    66389.007    66389.007    268.86294    268.86294 
    7000    -13158.74    -13158.74   -13302.156   -13302.156     277.4485     277.4485    66296.219    66296.219    1286.7001    1286.7001 
Loop time of 23.9786 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.603 ns/day, 6.661 hours/ns, 41.704 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    | 23.434     | 23.434     | 23.434     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11971    | 0.11971    | 0.11971    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36528    | 0.36528    | 0.36528    |   0.0 |  1.52
Other   |            | 0.0599     |            |       |  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:  428876 ave 428876 max 428876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428876
Ave neighs/atom = 107.219
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 = 272.913111312894, Press = -9.14913503842061
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    -13158.74    -13158.74   -13302.156   -13302.156     277.4485     277.4485    66296.219    66296.219    1286.7001    1286.7001 
    8000   -13156.776   -13156.776   -13299.128   -13299.128     275.3893     275.3893    66316.792    66316.792    1127.7146    1127.7146 
Loop time of 25.7025 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.362 ns/day, 7.140 hours/ns, 38.907 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.055     | 25.055     | 25.055     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080321   | 0.080321   | 0.080321   |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46666    | 0.46666    | 0.46666    |   0.0 |  1.82
Other   |            | 0.1        |            |       |  0.39

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:  430706 ave 430706 max 430706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430706
Ave neighs/atom = 107.677
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 = 272.90638794172, Press = 4.12392224411104
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   -13156.776   -13156.776   -13299.128   -13299.128     275.3893     275.3893    66316.792    66316.792    1127.7146    1127.7146 
    9000   -13158.896   -13158.896   -13299.612   -13299.612    272.22361    272.22361    66376.752    66376.752    505.38673    505.38673 
Loop time of 26.4094 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.272 ns/day, 7.336 hours/ns, 37.865 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.946     | 25.946     | 25.946     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059829   | 0.059829   | 0.059829   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3643     | 0.3643     | 0.3643     |   0.0 |  1.38
Other   |            | 0.03977    |            |       |  0.15

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:  430638 ave 430638 max 430638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430638
Ave neighs/atom = 107.659
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 = 273.098856204467, Press = 3.18493816856934
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   -13158.896   -13158.896   -13299.612   -13299.612    272.22361    272.22361    66376.752    66376.752    505.38673    505.38673 
   10000   -13156.457   -13156.457   -13300.136   -13300.136    277.95549    277.95549    66386.352    66386.352    438.64657    438.64657 
Loop time of 24.6117 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.837 hours/ns, 40.631 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.937     | 23.937     | 23.937     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1241     | 0.1241     | 0.1241     |   0.0 |  0.50
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.4303     | 0.4303     | 0.4303     |   0.0 |  1.75
Other   |            | 0.1202     |            |       |  0.49

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:  428984 ave 428984 max 428984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428984
Ave neighs/atom = 107.246
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 = 272.99998113465, Press = 4.32289910987325
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   -13156.457   -13156.457   -13300.136   -13300.136    277.95549    277.95549    66386.352    66386.352    438.64657    438.64657 
   11000   -13161.207   -13161.207   -13300.558   -13300.558     269.5852     269.5852    66385.674    66385.674    262.34801    262.34801 
Loop time of 25.0178 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.971 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.452     | 24.452     | 24.452     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1004     | 0.1004     | 0.1004     |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44544    | 0.44544    | 0.44544    |   0.0 |  1.78
Other   |            | 0.02008    |            |       |  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:  428612 ave 428612 max 428612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428612
Ave neighs/atom = 107.153
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 = 273.02452944623, Press = 3.84586542605289
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   -13161.207   -13161.207   -13300.558   -13300.558     269.5852     269.5852    66385.674    66385.674    262.34801    262.34801 
   12000   -13157.102   -13157.102    -13297.07    -13297.07    270.77725    270.77725    66427.349    66427.349   -56.259502   -56.259502 
Loop time of 24.3552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.548 ns/day, 6.765 hours/ns, 41.059 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.729     | 23.729     | 23.729     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42554    | 0.42554    | 0.42554    |   0.0 |  1.75
Other   |            | 0.09993    |            |       |  0.41

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:  428720 ave 428720 max 428720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428720
Ave neighs/atom = 107.18
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 = 272.94784483452, Press = 2.62850540802323
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   -13157.102   -13157.102    -13297.07    -13297.07    270.77725    270.77725    66427.349    66427.349   -56.259502   -56.259502 
   13000   -13161.256   -13161.256   -13301.933   -13301.933     272.1497     272.1497    66429.676    66429.676   -418.59593   -418.59593 
Loop time of 23.3259 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.871 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.879     | 22.879     | 22.879     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06113    | 0.06113    | 0.06113    |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36468    | 0.36468    | 0.36468    |   0.0 |  1.56
Other   |            | 0.02145    |            |       |  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:  428414 ave 428414 max 428414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428414
Ave neighs/atom = 107.103
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 = 272.799950671993, Press = 0.502544735333794
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   -13161.256   -13161.256   -13301.933   -13301.933     272.1497     272.1497    66429.676    66429.676   -418.59593   -418.59593 
   14000   -13157.212   -13157.212   -13298.085   -13298.085     272.5297     272.5297    66419.042    66419.042   -26.566688   -26.566688 
Loop time of 21.6518 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.990 ns/day, 6.014 hours/ns, 46.186 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.157     | 21.157     | 21.157     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11985    | 0.11985    | 0.11985    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33519    | 0.33519    | 0.33519    |   0.0 |  1.55
Other   |            | 0.04001    |            |       |  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:  427968 ave 427968 max 427968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427968
Ave neighs/atom = 106.992
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 = 272.849468555896, Press = 0.0333693677568343
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   -13157.212   -13157.212   -13298.085   -13298.085     272.5297     272.5297    66419.042    66419.042   -26.566688   -26.566688 
   15000   -13157.867   -13157.867   -13298.626   -13298.626    272.30902    272.30902    66390.196    66390.196    268.32891    268.32891 
Loop time of 23.8478 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.623 ns/day, 6.624 hours/ns, 41.933 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    | 23.304     | 23.304     | 23.304     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099701   | 0.099701   | 0.099701   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40477    | 0.40477    | 0.40477    |   0.0 |  1.70
Other   |            | 0.0396     |            |       |  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:  428026 ave 428026 max 428026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428026
Ave neighs/atom = 107.007
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 = 272.863832585619, Press = 0.667794528848929
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   -13157.867   -13157.867   -13298.626   -13298.626    272.30902    272.30902    66390.196    66390.196    268.32891    268.32891 
   16000   -13157.385   -13157.385   -13298.473   -13298.473    272.94426    272.94426    66396.548    66396.548    296.21356    296.21356 
Loop time of 24.0738 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.589 ns/day, 6.687 hours/ns, 41.539 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.57      | 23.57      | 23.57      |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059539   | 0.059539   | 0.059539   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42456    | 0.42456    | 0.42456    |   0.0 |  1.76
Other   |            | 0.01981    |            |       |  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:  428940 ave 428940 max 428940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428940
Ave neighs/atom = 107.235
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 = 273.059236751984, Press = 0.780094699113044
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   -13157.385   -13157.385   -13298.473   -13298.473    272.94426    272.94426    66396.548    66396.548    296.21356    296.21356 
   17000   -13156.005   -13156.005   -13297.654   -13297.654    274.03054    274.03054    66430.411    66430.411   -60.686392   -60.686392 
Loop time of 21.8296 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.958 ns/day, 6.064 hours/ns, 45.809 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.356     | 21.356     | 21.356     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0799     | 0.0799     | 0.0799     |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37426    | 0.37426    | 0.37426    |   0.0 |  1.71
Other   |            | 0.01962    |            |       |  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:  428698 ave 428698 max 428698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428698
Ave neighs/atom = 107.174
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 = 273.051520390053, Press = 0.35171681609534
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   -13156.005   -13156.005   -13297.654   -13297.654    274.03054    274.03054    66430.411    66430.411   -60.686392   -60.686392 
   18000   -13158.516   -13158.516   -13299.845   -13299.845    273.41138    273.41138     66443.06     66443.06   -349.66087   -349.66087 
Loop time of 20.5861 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.197 ns/day, 5.718 hours/ns, 48.576 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.132     | 20.132     | 20.132     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061529   | 0.061529   | 0.061529   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37333    | 0.37333    | 0.37333    |   0.0 |  1.81
Other   |            | 0.01939    |            |       |  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:  427860 ave 427860 max 427860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427860
Ave neighs/atom = 106.965
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 = 272.987167941329, Press = -0.846710167522936
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   -13158.516   -13158.516   -13299.845   -13299.845    273.41138    273.41138     66443.06     66443.06   -349.66087   -349.66087 
   19000   -13156.304   -13156.304   -13297.508   -13297.508    273.16928    273.16928    66434.921    66434.921   -78.051777   -78.051777 
Loop time of 20.2795 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.260 ns/day, 5.633 hours/ns, 49.311 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.872     | 19.872     | 19.872     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059699   | 0.059699   | 0.059699   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32825    | 0.32825    | 0.32825    |   0.0 |  1.62
Other   |            | 0.01967    |            |       |  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:  427518 ave 427518 max 427518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427518
Ave neighs/atom = 106.879
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 = 272.864593304966, Press = -2.00388361978678
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   -13156.304   -13156.304   -13297.508   -13297.508    273.16928    273.16928    66434.921    66434.921   -78.051777   -78.051777 
   20000   -13158.743   -13158.743   -13299.033   -13299.033    271.40143    271.40143    66352.545    66352.545     794.3339     794.3339 
Loop time of 19.3906 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.456 ns/day, 5.386 hours/ns, 51.571 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    | 19.027     | 19.027     | 19.027     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079297   | 0.079297   | 0.079297   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26496    | 0.26496    | 0.26496    |   0.0 |  1.37
Other   |            | 0.0197     |            |       |  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:  427606 ave 427606 max 427606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427606
Ave neighs/atom = 106.901
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 = 272.883947789902, Press = -1.7536772388441
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   -13158.743   -13158.743   -13299.033   -13299.033    271.40143    271.40143    66352.545    66352.545     794.3339     794.3339 
   21000   -13156.382   -13156.382   -13298.828   -13298.828    275.57014    275.57014    66342.493    66342.493    949.97261    949.97261 
Loop time of 20.6511 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.184 ns/day, 5.736 hours/ns, 48.424 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.267     | 20.267     | 20.267     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039489   | 0.039489   | 0.039489   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32467    | 0.32467    | 0.32467    |   0.0 |  1.57
Other   |            | 0.01963    |            |       |  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:  429880 ave 429880 max 429880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429880
Ave neighs/atom = 107.47
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 = 273.039184412908, Press = -0.263201881843076
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   -13156.382   -13156.382   -13298.828   -13298.828    275.57014    275.57014    66342.493    66342.493    949.97261    949.97261 
   22000   -13155.898   -13155.898   -13297.068   -13297.068    273.10324    273.10324    66400.112    66400.112    299.87973    299.87973 
Loop time of 19.0826 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.528 ns/day, 5.301 hours/ns, 52.404 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.759     | 18.759     | 18.759     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059409   | 0.059409   | 0.059409   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24468    | 0.24468    | 0.24468    |   0.0 |  1.28
Other   |            | 0.01962    |            |       |  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:  429972 ave 429972 max 429972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429972
Ave neighs/atom = 107.493
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 = 273.031112959544, Press = 0.503262632578717
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   -13155.898   -13155.898   -13297.068   -13297.068    273.10324    273.10324    66400.112    66400.112    299.87973    299.87973 
   23000    -13161.26    -13161.26   -13300.119   -13300.119    268.63319    268.63319    66409.733    66409.733    21.628649    21.628649 
Loop time of 19.1181 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.519 ns/day, 5.311 hours/ns, 52.306 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.717     | 18.717     | 18.717     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11947    | 0.11947    | 0.11947    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1823     | 0.1823     | 0.1823     |   0.0 |  0.95
Other   |            | 0.09951    |            |       |  0.52

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:  428652 ave 428652 max 428652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428652
Ave neighs/atom = 107.163
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 = 272.978918538239, Press = 0.282117947410583
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    -13161.26    -13161.26   -13300.119   -13300.119    268.63319    268.63319    66409.733    66409.733    21.628649    21.628649 
   24000   -13157.205   -13157.205   -13297.454   -13297.454    271.32181    271.32181    66440.892    66440.892   -180.02262   -180.02262 
Loop time of 19.0141 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.544 ns/day, 5.282 hours/ns, 52.593 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.62      | 18.62      | 18.62      |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079566   | 0.079566   | 0.079566   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29447    | 0.29447    | 0.29447    |   0.0 |  1.55
Other   |            | 0.01974    |            |       |  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:  428464 ave 428464 max 428464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428464
Ave neighs/atom = 107.116
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 = 272.936841064228, Press = 0.38039479300737
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   -13157.205   -13157.205   -13297.454   -13297.454    271.32181    271.32181    66440.892    66440.892   -180.02262   -180.02262 
   25000   -13152.426   -13152.426   -13296.761   -13296.761    279.22504    279.22504    66541.859    66541.859   -1303.7464   -1303.7464 
Loop time of 23.4221 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.506 hours/ns, 42.695 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    | 22.901     | 22.901     | 22.901     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059254   | 0.059254   | 0.059254   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40217    | 0.40217    | 0.40217    |   0.0 |  1.72
Other   |            | 0.05961    |            |       |  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:  427980 ave 427980 max 427980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427980
Ave neighs/atom = 106.995
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 = 272.946478877864, Press = -0.405121352964173
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   -13152.426   -13152.426   -13296.761   -13296.761    279.22504    279.22504    66541.859    66541.859   -1303.7464   -1303.7464 
   26000   -13159.276   -13159.276   -13299.809   -13299.809    271.87109    271.87109    66482.899    66482.899   -892.17985   -892.17985 
Loop time of 23.0238 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.753 ns/day, 6.395 hours/ns, 43.433 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.484     | 22.484     | 22.484     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39125    | 0.39125    | 0.39125    |   0.0 |  1.70
Other   |            | 0.03943    |            |       |  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:  425482 ave 425482 max 425482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425482
Ave neighs/atom = 106.371
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 = 273.035592233294, Press = -1.96804612780488
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   -13159.276   -13159.276   -13299.809   -13299.809    271.87109    271.87109    66482.899    66482.899   -892.17985   -892.17985 
   27000   -13155.889   -13155.889   -13300.057   -13300.057    278.90359    278.90359    66412.139    66412.139    31.966297    31.966297 
Loop time of 22.6776 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.810 ns/day, 6.299 hours/ns, 44.096 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.257     | 22.257     | 22.257     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038977   | 0.038977   | 0.038977   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34238    | 0.34238    | 0.34238    |   0.0 |  1.51
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:  426754 ave 426754 max 426754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426754
Ave neighs/atom = 106.689
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 = 273.021935691149, Press = -1.4457554226469
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   -13155.889   -13155.889   -13300.057   -13300.057    278.90359    278.90359    66412.139    66412.139    31.966297    31.966297 
   28000   -13160.256   -13160.256    -13300.35    -13300.35    271.02192    271.02192    66366.215    66366.215     447.4405     447.4405 
Loop time of 22.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.882 ns/day, 6.183 hours/ns, 44.925 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.668     | 21.668     | 21.668     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099174   | 0.099174   | 0.099174   |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45238    | 0.45238    | 0.45238    |   0.0 |  2.03
Other   |            | 0.03946    |            |       |  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:  428494 ave 428494 max 428494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428494
Ave neighs/atom = 107.124
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 = 272.944929304483, Press = -0.4191944883261
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   -13160.256   -13160.256    -13300.35    -13300.35    271.02192    271.02192    66366.215    66366.215     447.4405     447.4405 
   29000   -13157.853   -13157.853   -13301.181   -13301.181      277.278      277.278    66409.682    66409.682   -5.5263182   -5.5263182 
Loop time of 23.3173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.705 ns/day, 6.477 hours/ns, 42.887 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    | 22.848     | 22.848     | 22.848     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079128   | 0.079128   | 0.079128   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35068    | 0.35068    | 0.35068    |   0.0 |  1.50
Other   |            | 0.03945    |            |       |  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:  429322 ave 429322 max 429322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429322
Ave neighs/atom = 107.331
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 = 272.941790996491, Press = 0.233897980817298
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   -13157.853   -13157.853   -13301.181   -13301.181      277.278      277.278    66409.682    66409.682   -5.5263182   -5.5263182 
   30000   -13150.982   -13150.982   -13294.708   -13294.708    278.04798    278.04798    66454.886    66454.886   -250.15384   -250.15384 
Loop time of 21.3958 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.038 ns/day, 5.943 hours/ns, 46.738 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.797     | 20.797     | 20.797     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09986    | 0.09986    | 0.09986    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45979    | 0.45979    | 0.45979    |   0.0 |  2.15
Other   |            | 0.03902    |            |       |  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:  428310 ave 428310 max 428310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428310
Ave neighs/atom = 107.078
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
66415.4615272283

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0