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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.029999911785126*${_u_distance}
variable latticeconst_converted equal 3.029999911785126*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.02999991178513
Lattice spacing in x,y,z = 3.03 3.03 3.03
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.3 30.3 30.3)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000293016 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27818.1245703244    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27818.1245703244/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27818.1245703244/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27818.1245703244/(1*1*${_u_distance})
variable      V0_metal equal 27818.1245703244/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27818.1245703244*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27818.1245703244 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.939
  ghost atom cutoff = 5.939
  binsize = 2.9695, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.939
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10519.085   -10519.085       -10600       -10600       313.15       313.15    27818.125    27818.125    3106.8841    3106.8841 
    1000   -10445.615   -10445.615   -10527.045   -10527.045    315.14049    315.14049    28281.591    28281.591   -3069.8587   -3069.8587 
Loop time of 5.55968 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.540 ns/day, 1.544 hours/ns, 179.866 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1782     | 5.1782     | 5.1782     |   0.0 | 93.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038367   | 0.038367   | 0.038367   |   0.0 |  0.69
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33301    | 0.33301    | 0.33301    |   0.0 |  5.99
Other   |            | 0.01007    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10445.615   -10445.615   -10527.045   -10527.045    315.14049    315.14049    28281.591    28281.591   -3069.8587   -3069.8587 
    2000   -10439.136   -10439.136   -10523.198   -10523.198    325.33105    325.33105     28227.28     28227.28    1454.1666    1454.1666 
Loop time of 6.71574 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.865 ns/day, 1.865 hours/ns, 148.904 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3334     | 6.3334     | 6.3334     |   0.0 | 94.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058674   | 0.058674   | 0.058674   |   0.0 |  0.87
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.31341    | 0.31341    | 0.31341    |   0.0 |  4.67
Other   |            | 0.01016    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2966 ave 2966 max 2966 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:  116810 ave 116810 max 116810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116810
Ave neighs/atom = 58.405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10439.136   -10439.136   -10523.198   -10523.198    325.33105    325.33105     28227.28     28227.28    1454.1666    1454.1666 
    3000   -10445.262   -10445.262   -10524.789   -10524.789    307.77636    307.77636    28279.486    28279.486   -2076.4996   -2076.4996 
Loop time of 6.20796 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.918 ns/day, 1.724 hours/ns, 161.084 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8849     | 5.8849     | 5.8849     |   0.0 | 94.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05869    | 0.05869    | 0.05869    |   0.0 |  0.95
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.19395    | 0.19395    | 0.19395    |   0.0 |  3.12
Other   |            | 0.0704     |            |       |  1.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2966 ave 2966 max 2966 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:  116934 ave 116934 max 116934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116934
Ave neighs/atom = 58.467
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10445.262   -10445.262   -10524.789   -10524.789    307.77636    307.77636    28279.486    28279.486   -2076.4996   -2076.4996 
    4000   -10440.968   -10440.968   -10522.699   -10522.699    316.30489    316.30489    28268.207    28268.207   -611.78161   -611.78161 
Loop time of 6.35789 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.589 ns/day, 1.766 hours/ns, 157.285 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9355     | 5.9355     | 5.9355     |   0.0 | 93.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08849    | 0.08849    | 0.08849    |   0.0 |  1.39
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.30376    | 0.30376    | 0.30376    |   0.0 |  4.78
Other   |            | 0.03014    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2963 ave 2963 max 2963 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:  116840 ave 116840 max 116840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116840
Ave neighs/atom = 58.42
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10440.968   -10440.968   -10522.699   -10522.699    316.30489    316.30489    28268.207    28268.207   -611.78161   -611.78161 
    5000   -10442.451   -10442.451   -10521.878   -10521.878    307.39078    307.39078    28236.696    28236.696    1263.3444    1263.3444 
Loop time of 6.35493 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.596 ns/day, 1.765 hours/ns, 157.358 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0518     | 6.0518     | 6.0518     |   0.0 | 95.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038929   | 0.038929   | 0.038929   |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23391    | 0.23391    | 0.23391    |   0.0 |  3.68
Other   |            | 0.03026    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2967 ave 2967 max 2967 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:  116962 ave 116962 max 116962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116962
Ave neighs/atom = 58.481
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 = 311.651196878292, Press = 273.741986769516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10442.451   -10442.451   -10521.878   -10521.878    307.39078    307.39078    28236.696    28236.696    1263.3444    1263.3444 
    6000   -10446.603   -10446.603    -10524.68    -10524.68    302.16898    302.16898    28306.317    28306.317   -3768.1551   -3768.1551 
Loop time of 6.90701 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.509 ns/day, 1.919 hours/ns, 144.781 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6605     | 6.6605     | 6.6605     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039013   | 0.039013   | 0.039013   |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17726    | 0.17726    | 0.17726    |   0.0 |  2.57
Other   |            | 0.03023    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117004 ave 117004 max 117004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117004
Ave neighs/atom = 58.502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.889478894864, Press = -36.8298128807198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10446.603   -10446.603    -10524.68    -10524.68    302.16898    302.16898    28306.317    28306.317   -3768.1551   -3768.1551 
    7000   -10441.997   -10441.997   -10522.141   -10522.141    310.16475    310.16475    28232.791    28232.791    1613.8035    1613.8035 
Loop time of 6.32276 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.665 ns/day, 1.756 hours/ns, 158.159 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8782     | 5.8782     | 5.8782     |   0.0 | 92.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098405   | 0.098405   | 0.098405   |   0.0 |  1.56
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33606    | 0.33606    | 0.33606    |   0.0 |  5.32
Other   |            | 0.01004    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2959 ave 2959 max 2959 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:  116792 ave 116792 max 116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396
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 = 311.574011397927, Press = 8.74304917454278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10441.997   -10441.997   -10522.141   -10522.141    310.16475    310.16475    28232.791    28232.791    1613.8035    1613.8035 
    8000   -10445.746   -10445.746   -10526.654   -10526.654    313.12166    313.12166    28265.609    28265.609   -1418.1261   -1418.1261 
Loop time of 6.32531 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.659 ns/day, 1.757 hours/ns, 158.095 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0492     | 6.0492     | 6.0492     |   0.0 | 95.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038625   | 0.038625   | 0.038625   |   0.0 |  0.61
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2273     | 0.2273     | 0.2273     |   0.0 |  3.59
Other   |            | 0.01021    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2974 ave 2974 max 2974 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:  116946 ave 116946 max 116946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116946
Ave neighs/atom = 58.473
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 = 311.516688728254, Press = -12.5920616058145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10445.746   -10445.746   -10526.654   -10526.654    313.12166    313.12166    28265.609    28265.609   -1418.1261   -1418.1261 
    9000   -10442.271   -10442.271   -10525.804   -10525.804    323.28209    323.28209    28278.312    28278.312   -1980.2262   -1980.2262 
Loop time of 6.38792 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.526 ns/day, 1.774 hours/ns, 156.546 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.072      | 6.072      | 6.072      |   0.0 | 95.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018732   | 0.018732   | 0.018732   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28691    | 0.28691    | 0.28691    |   0.0 |  4.49
Other   |            | 0.01029    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2952 ave 2952 max 2952 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:  116858 ave 116858 max 116858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116858
Ave neighs/atom = 58.429
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.889905493682, Press = 1.85957808966463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10442.271   -10442.271   -10525.804   -10525.804    323.28209    323.28209    28278.312    28278.312   -1980.2262   -1980.2262 
   10000   -10439.398   -10439.398   -10521.988   -10521.988    319.62944    319.62944    28266.137    28266.137   -519.90632   -519.90632 
Loop time of 6.36234 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.580 ns/day, 1.767 hours/ns, 157.175 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9561     | 5.9561     | 5.9561     |   0.0 | 93.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058783   | 0.058783   | 0.058783   |   0.0 |  0.92
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.31702    | 0.31702    | 0.31702    |   0.0 |  4.98
Other   |            | 0.03043    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2977 ave 2977 max 2977 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:  116890 ave 116890 max 116890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116890
Ave neighs/atom = 58.445
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 = 312.270025237699, Press = -13.2533623791971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10439.398   -10439.398   -10521.988   -10521.988    319.62944    319.62944    28266.137    28266.137   -519.90632   -519.90632 
   11000   -10443.012   -10443.012   -10523.661   -10523.661    312.11913    312.11913    28232.726    28232.726    1085.0028    1085.0028 
Loop time of 6.55086 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.189 ns/day, 1.820 hours/ns, 152.652 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.173      | 6.173      | 6.173      |   0.0 | 94.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018587   | 0.018587   | 0.018587   |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32893    | 0.32893    | 0.32893    |   0.0 |  5.02
Other   |            | 0.0303     |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116924 ave 116924 max 116924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116924
Ave neighs/atom = 58.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.76225115227, Press = 2.052822075284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10443.012   -10443.012   -10523.661   -10523.661    312.11913    312.11913    28232.726    28232.726    1085.0028    1085.0028 
   12000   -10445.318   -10445.318   -10524.874   -10524.874    307.89028    307.89028    28283.622    28283.622   -2171.9056   -2171.9056 
Loop time of 6.8183 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.672 ns/day, 1.894 hours/ns, 146.664 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.368      | 6.368      | 6.368      |   0.0 | 93.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059149   | 0.059149   | 0.059149   |   0.0 |  0.87
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33052    | 0.33052    | 0.33052    |   0.0 |  4.85
Other   |            | 0.06065    |            |       |  0.89

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2971 ave 2971 max 2971 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:  116930 ave 116930 max 116930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116930
Ave neighs/atom = 58.465
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 = 312.990329169209, Press = -7.00745435513927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10445.318   -10445.318   -10524.874   -10524.874    307.89028    307.89028    28283.622    28283.622   -2171.9056   -2171.9056 
   13000   -10441.432   -10441.432   -10522.938   -10522.938    315.43582    315.43582    28257.911    28257.911    253.68002    253.68002 
Loop time of 6.52415 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.243 ns/day, 1.812 hours/ns, 153.277 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2179     | 6.2179     | 6.2179     |   0.0 | 95.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048836   | 0.048836   | 0.048836   |   0.0 |  0.75
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.2469     | 0.2469     | 0.2469     |   0.0 |  3.78
Other   |            | 0.01048    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2979 ave 2979 max 2979 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:  116862 ave 116862 max 116862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116862
Ave neighs/atom = 58.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.773615914142, Press = -0.278217675470131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10441.432   -10441.432   -10522.938   -10522.938    315.43582    315.43582    28257.911    28257.911    253.68002    253.68002 
   14000   -10445.222   -10445.222   -10524.377   -10524.377    306.33958    306.33958    28248.626    28248.626    160.17365    160.17365 
Loop time of 6.57425 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.142 ns/day, 1.826 hours/ns, 152.109 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.2563     | 6.2563     | 6.2563     |   0.0 | 95.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039289   | 0.039289   | 0.039289   |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24815    | 0.24815    | 0.24815    |   0.0 |  3.77
Other   |            | 0.03048    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116934 ave 116934 max 116934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116934
Ave neighs/atom = 58.467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.096703378058, Press = 5.93096680861995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10445.222   -10445.222   -10524.377   -10524.377    306.33958    306.33958    28248.626    28248.626    160.17365    160.17365 
   15000   -10440.909   -10440.909   -10523.175   -10523.175    318.37444    318.37444    28264.798    28264.798   -1361.0646   -1361.0646 
Loop time of 6.35437 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.597 ns/day, 1.765 hours/ns, 157.372 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9381     | 5.9381     | 5.9381     |   0.0 | 93.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059125   | 0.059125   | 0.059125   |   0.0 |  0.93
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.32667    | 0.32667    | 0.32667    |   0.0 |  5.14
Other   |            | 0.03038    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2983 ave 2983 max 2983 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:  116902 ave 116902 max 116902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116902
Ave neighs/atom = 58.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.165642129836, Press = -3.45373489378557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10440.909   -10440.909   -10523.175   -10523.175    318.37444    318.37444    28264.798    28264.798   -1361.0646   -1361.0646 
   16000   -10443.159   -10443.159   -10524.054   -10524.054     313.0719     313.0719    28267.514    28267.514   -913.34794   -913.34794 
Loop time of 6.42984 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.437 ns/day, 1.786 hours/ns, 155.525 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9744     | 5.9744     | 5.9744     |   0.0 | 92.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048772   | 0.048772   | 0.048772   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39637    | 0.39637    | 0.39637    |   0.0 |  6.16
Other   |            | 0.01031    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2971 ave 2971 max 2971 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:  116882 ave 116882 max 116882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116882
Ave neighs/atom = 58.441
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.047715237022, Press = 1.86461464117215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10443.159   -10443.159   -10524.054   -10524.054     313.0719     313.0719    28267.514    28267.514   -913.34794   -913.34794 
   17000   -10442.761   -10442.761   -10522.937   -10522.937    310.28995    310.28995    28245.819    28245.819    295.06809    295.06809 
Loop time of 6.43196 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.433 ns/day, 1.787 hours/ns, 155.474 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9965     | 5.9965     | 5.9965     |   0.0 | 93.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10872    | 0.10872    | 0.10872    |   0.0 |  1.69
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31654    | 0.31654    | 0.31654    |   0.0 |  4.92
Other   |            | 0.0102     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2961 ave 2961 max 2961 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:  116906 ave 116906 max 116906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116906
Ave neighs/atom = 58.453
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.057723785009, Press = -3.86740993617127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10442.761   -10442.761   -10522.937   -10522.937    310.28995    310.28995    28245.819    28245.819    295.06809    295.06809 
   18000   -10442.294   -10442.294   -10522.364   -10522.364    309.87908    309.87908    28226.368    28226.368     1532.973     1532.973 
Loop time of 6.23369 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.860 ns/day, 1.732 hours/ns, 160.419 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7771     | 5.7771     | 5.7771     |   0.0 | 92.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11906    | 0.11906    | 0.11906    |   0.0 |  1.91
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28682    | 0.28682    | 0.28682    |   0.0 |  4.60
Other   |            | 0.05067    |            |       |  0.81

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2968 ave 2968 max 2968 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:  116876 ave 116876 max 116876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116876
Ave neighs/atom = 58.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.090505048647, Press = -0.660727419058681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10442.294   -10442.294   -10522.364   -10522.364    309.87908    309.87908    28226.368    28226.368     1532.973     1532.973 
   19000     -10443.3     -10443.3    -10523.66    -10523.66    311.00329    311.00329    28250.877    28250.877    88.145449    88.145449 
Loop time of 6.32829 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.653 ns/day, 1.758 hours/ns, 158.020 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0415     | 6.0415     | 6.0415     |   0.0 | 95.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059502   | 0.059502   | 0.059502   |   0.0 |  0.94
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21686    | 0.21686    | 0.21686    |   0.0 |  3.43
Other   |            | 0.01038    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116946 ave 116946 max 116946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116946
Ave neighs/atom = 58.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139605401021, Press = -1.61663688459994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000     -10443.3     -10443.3    -10523.66    -10523.66    311.00329    311.00329    28250.877    28250.877    88.145449    88.145449 
   20000   -10441.278   -10441.278    -10522.79    -10522.79    315.46215    315.46215    28218.501    28218.501    2135.8806    2135.8806 
Loop time of 6.29687 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.721 ns/day, 1.749 hours/ns, 158.809 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8393     | 5.8393     | 5.8393     |   0.0 | 92.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098865   | 0.098865   | 0.098865   |   0.0 |  1.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32822    | 0.32822    | 0.32822    |   0.0 |  5.21
Other   |            | 0.03042    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 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:  116950 ave 116950 max 116950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116950
Ave neighs/atom = 58.475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.086243100205, Press = -1.61437619394596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10441.278   -10441.278    -10522.79    -10522.79    315.46215    315.46215    28218.501    28218.501    2135.8806    2135.8806 
   21000   -10446.438   -10446.438   -10526.359   -10526.359    309.30375    309.30375    28226.191    28226.191    543.39797    543.39797 
Loop time of 6.44385 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.408 ns/day, 1.790 hours/ns, 155.187 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.187      | 6.187      | 6.187      |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039176   | 0.039176   | 0.039176   |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18714    | 0.18714    | 0.18714    |   0.0 |  2.90
Other   |            | 0.03054    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2964 ave 2964 max 2964 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:  116994 ave 116994 max 116994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116994
Ave neighs/atom = 58.497
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.895373194896, Press = 2.46621364705226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10446.438   -10446.438   -10526.359   -10526.359    309.30375    309.30375    28226.191    28226.191    543.39797    543.39797 
   22000   -10442.357   -10442.357    -10525.17    -10525.17    320.49707    320.49707    28266.521    28266.521    -1358.388    -1358.388 
Loop time of 6.20424 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.926 ns/day, 1.723 hours/ns, 161.180 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8091     | 5.8091     | 5.8091     |   0.0 | 93.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13872    | 0.13872    | 0.13872    |   0.0 |  2.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18613    | 0.18613    | 0.18613    |   0.0 |  3.00
Other   |            | 0.07025    |            |       |  1.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2967 ave 2967 max 2967 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:  116862 ave 116862 max 116862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116862
Ave neighs/atom = 58.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831412992826, Press = -0.0370395190158372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10442.357   -10442.357    -10525.17    -10525.17    320.49707    320.49707    28266.521    28266.521    -1358.388    -1358.388 
   23000   -10439.923   -10439.923   -10521.698   -10521.698     316.4797     316.4797    28262.687    28262.687   -220.38066   -220.38066 
Loop time of 6.3617 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.581 ns/day, 1.767 hours/ns, 157.191 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0443     | 6.0443     | 6.0443     |   0.0 | 95.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058721   | 0.058721   | 0.058721   |   0.0 |  0.92
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22811    | 0.22811    | 0.22811    |   0.0 |  3.59
Other   |            | 0.03056    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2956 ave 2956 max 2956 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:  116848 ave 116848 max 116848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116848
Ave neighs/atom = 58.424
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.755625736084, Press = -1.02377582380988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10439.923   -10439.923   -10521.698   -10521.698     316.4797     316.4797    28262.687    28262.687   -220.38066   -220.38066 
   24000   -10442.975   -10442.975   -10525.086   -10525.086    317.77484    317.77484    28287.339    28287.339   -2620.5308   -2620.5308 
Loop time of 6.22938 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.870 ns/day, 1.730 hours/ns, 160.530 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8341     | 5.8341     | 5.8341     |   0.0 | 93.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078822   | 0.078822   | 0.078822   |   0.0 |  1.27
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28617    | 0.28617    | 0.28617    |   0.0 |  4.59
Other   |            | 0.03026    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116962 ave 116962 max 116962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116962
Ave neighs/atom = 58.481
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 = 312.822979229729, Press = 2.23481402450766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10442.975   -10442.975   -10525.086   -10525.086    317.77484    317.77484    28287.339    28287.339   -2620.5308   -2620.5308 
   25000   -10441.641   -10441.641   -10523.521   -10523.521    316.88254    316.88254    28267.395    28267.395   -745.78565   -745.78565 
Loop time of 6.10072 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.162 ns/day, 1.695 hours/ns, 163.915 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8243     | 5.8243     | 5.8243     |   0.0 | 95.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018404   | 0.018404   | 0.018404   |   0.0 |  0.30
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18776    | 0.18776    | 0.18776    |   0.0 |  3.08
Other   |            | 0.07021    |            |       |  1.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2963 ave 2963 max 2963 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:  116840 ave 116840 max 116840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116840
Ave neighs/atom = 58.42
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.894661057791, Press = -2.79677738165579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10441.641   -10441.641   -10523.521   -10523.521    316.88254    316.88254    28267.395    28267.395   -745.78565   -745.78565 
   26000   -10444.757   -10444.757    -10524.55    -10524.55    308.80419    308.80419    28226.247    28226.247    1188.4947    1188.4947 
Loop time of 6.22512 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.879 ns/day, 1.729 hours/ns, 160.639 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8879     | 5.8879     | 5.8879     |   0.0 | 94.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038399   | 0.038399   | 0.038399   |   0.0 |  0.62
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.28862    | 0.28862    | 0.28862    |   0.0 |  4.64
Other   |            | 0.01015    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2962 ave 2962 max 2962 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:  116940 ave 116940 max 116940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116940
Ave neighs/atom = 58.47
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 = 312.953310818199, Press = 3.29745750229096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10444.757   -10444.757    -10524.55    -10524.55    308.80419    308.80419    28226.247    28226.247    1188.4947    1188.4947 
   27000   -10439.359   -10439.359   -10521.763   -10521.763    318.91021    318.91021    28265.146    28265.146   -144.25955   -144.25955 
Loop time of 6.24272 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.840 ns/day, 1.734 hours/ns, 160.187 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8672     | 5.8672     | 5.8672     |   0.0 | 93.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018542   | 0.018542   | 0.018542   |   0.0 |  0.30
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32679    | 0.32679    | 0.32679    |   0.0 |  5.23
Other   |            | 0.03018    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2968 ave 2968 max 2968 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:  116880 ave 116880 max 116880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116880
Ave neighs/atom = 58.44
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 = 313.061238130398, Press = -2.53188190824917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10439.359   -10439.359   -10521.763   -10521.763    318.91021    318.91021    28265.146    28265.146   -144.25955   -144.25955 
   28000   -10442.728   -10442.728   -10524.244   -10524.244    315.47786    315.47786    28226.121    28226.121    1302.1605    1302.1605 
Loop time of 6.15787 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.031 ns/day, 1.711 hours/ns, 162.394 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7614     | 5.7614     | 5.7614     |   0.0 | 93.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018884   | 0.018884   | 0.018884   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36743    | 0.36743    | 0.36743    |   0.0 |  5.97
Other   |            | 0.01015    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2972 ave 2972 max 2972 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:  116938 ave 116938 max 116938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116938
Ave neighs/atom = 58.469
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.079903936634, Press = -0.210911093739461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10442.728   -10442.728   -10524.244   -10524.244    315.47786    315.47786    28226.121    28226.121    1302.1605    1302.1605 
   29000   -10443.463   -10443.463   -10523.983   -10523.983    311.61933    311.61933    28218.248    28218.248     2293.154     2293.154 
Loop time of 6.30175 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.710 ns/day, 1.750 hours/ns, 158.686 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0621     | 6.0621     | 6.0621     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03845    | 0.03845    | 0.03845    |   0.0 |  0.61
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19089    | 0.19089    | 0.19089    |   0.0 |  3.03
Other   |            | 0.01027    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2970 ave 2970 max 2970 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:  116918 ave 116918 max 116918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116918
Ave neighs/atom = 58.459
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.105159209821, Press = -1.01743040079763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10443.463   -10443.463   -10523.983   -10523.983    311.61933    311.61933    28218.248    28218.248     2293.154     2293.154 
   30000   -10443.178   -10443.178   -10524.734   -10524.734    315.62931    315.62931    28236.628    28236.628     1323.372     1323.372 
Loop time of 6.05089 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.279 ns/day, 1.681 hours/ns, 165.265 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7965     | 5.7965     | 5.7965     |   0.0 | 95.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038603   | 0.038603   | 0.038603   |   0.0 |  0.64
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20566    | 0.20566    | 0.20566    |   0.0 |  3.40
Other   |            | 0.01006    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2975 ave 2975 max 2975 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:  116980 ave 116980 max 116980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116980
Ave neighs/atom = 58.49
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.098840279429, Press = -1.72640139969836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10443.178   -10443.178   -10524.734   -10524.734    315.62931    315.62931    28236.628    28236.628     1323.372     1323.372 
   31000   -10444.646   -10444.646    -10524.92    -10524.92    310.67053    310.67053    28253.654    28253.654   -243.92048   -243.92048 
Loop time of 5.62063 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.372 ns/day, 1.561 hours/ns, 177.916 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4246     | 5.4246     | 5.4246     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038465   | 0.038465   | 0.038465   |   0.0 |  0.68
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12733    | 0.12733    | 0.12733    |   0.0 |  2.27
Other   |            | 0.03018    |            |       |  0.54

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2976 ave 2976 max 2976 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:  116968 ave 116968 max 116968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116968
Ave neighs/atom = 58.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.128485176809, Press = 2.21526141691069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10444.646   -10444.646    -10524.92    -10524.92    310.67053    310.67053    28253.654    28253.654   -243.92048   -243.92048 
   32000   -10441.531   -10441.531   -10521.871   -10521.871    310.92359    310.92359    28238.932    28238.932    1084.9692    1084.9692 
Loop time of 5.44776 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.860 ns/day, 1.513 hours/ns, 183.562 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1911     | 5.1911     | 5.1911     |   0.0 | 95.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018528   | 0.018528   | 0.018528   |   0.0 |  0.34
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.16775    | 0.16775    | 0.16775    |   0.0 |  3.08
Other   |            | 0.07031    |            |       |  1.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2958 ave 2958 max 2958 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:  116892 ave 116892 max 116892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116892
Ave neighs/atom = 58.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.076850467568, Press = -0.898192222559809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -10441.531   -10441.531   -10521.871   -10521.871    310.92359    310.92359    28238.932    28238.932    1084.9692    1084.9692 
   33000   -10445.584   -10445.584    -10525.37    -10525.37    308.77999    308.77999    28238.202    28238.202    37.416733    37.416733 
Loop time of 6.11919 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.120 ns/day, 1.700 hours/ns, 163.420 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6972     | 5.6972     | 5.6972     |   0.0 | 93.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01843    | 0.01843    | 0.01843    |   0.0 |  0.30
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35333    | 0.35333    | 0.35333    |   0.0 |  5.77
Other   |            | 0.05022    |            |       |  0.82

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2968 ave 2968 max 2968 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:  116936 ave 116936 max 116936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116936
Ave neighs/atom = 58.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989338402065, Press = -2.30633362220249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10445.584   -10445.584    -10525.37    -10525.37    308.77999    308.77999    28238.202    28238.202    37.416733    37.416733 
   34000    -10441.51    -10441.51   -10524.677   -10524.677    321.86601    321.86601    28266.599    28266.599   -1161.7937   -1161.7937 
Loop time of 5.74251 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.046 ns/day, 1.595 hours/ns, 174.140 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3527     | 5.3527     | 5.3527     |   0.0 | 93.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078215   | 0.078215   | 0.078215   |   0.0 |  1.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26143    | 0.26143    | 0.26143    |   0.0 |  4.55
Other   |            | 0.05014    |            |       |  0.87

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2956 ave 2956 max 2956 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:  116908 ave 116908 max 116908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116908
Ave neighs/atom = 58.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930243604581, Press = -2.01292920410207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -10441.51    -10441.51   -10524.677   -10524.677    321.86601    321.86601    28266.599    28266.599   -1161.7937   -1161.7937 
   35000   -10441.966   -10441.966   -10524.504   -10524.504    319.43262    319.43262    28239.241    28239.241    572.61478    572.61478 
Loop time of 5.13337 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.831 ns/day, 1.426 hours/ns, 194.804 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7879     | 4.7879     | 4.7879     |   0.0 | 93.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068593   | 0.068593   | 0.068593   |   0.0 |  1.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23645    | 0.23645    | 0.23645    |   0.0 |  4.61
Other   |            | 0.04037    |            |       |  0.79

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2969 ave 2969 max 2969 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:  116878 ave 116878 max 116878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116878
Ave neighs/atom = 58.439
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.880278621221, Press = 2.22935221379884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -10441.966   -10441.966   -10524.504   -10524.504    319.43262    319.43262    28239.241    28239.241    572.61478    572.61478 
   36000   -10440.727   -10440.727   -10522.415   -10522.415    316.13779    316.13779    28287.032    28287.032   -1866.8287   -1866.8287 
Loop time of 6.11152 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.137 ns/day, 1.698 hours/ns, 163.625 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.625      | 5.625      | 5.625      |   0.0 | 92.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07881    | 0.07881    | 0.07881    |   0.0 |  1.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.37871    | 0.37871    | 0.37871    |   0.0 |  6.20
Other   |            | 0.02893    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2960 ave 2960 max 2960 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:  116894 ave 116894 max 116894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116894
Ave neighs/atom = 58.447
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.032587609687, Press = -0.527526894619806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -10440.727   -10440.727   -10522.415   -10522.415    316.13779    316.13779    28287.032    28287.032   -1866.8287   -1866.8287 
   37000   -10441.143   -10441.143   -10524.598   -10524.598    322.98199    322.98199    28244.213    28244.213     370.5705     370.5705 
Loop time of 5.56065 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.538 ns/day, 1.545 hours/ns, 179.835 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    | 5.1935     | 5.1935     | 5.1935     |   0.0 | 93.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088798   | 0.088798   | 0.088798   |   0.0 |  1.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24792    | 0.24792    | 0.24792    |   0.0 |  4.46
Other   |            | 0.03045    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2962 ave 2962 max 2962 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:  116818 ave 116818 max 116818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116818
Ave neighs/atom = 58.409
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.026995401686, Press = -1.3846625969638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -10441.143   -10441.143   -10524.598   -10524.598    322.98199    322.98199    28244.213    28244.213     370.5705     370.5705 
   38000   -10445.914   -10445.914   -10524.541   -10524.541    304.29581    304.29581    28241.484    28241.484    332.64213    332.64213 
Loop time of 6.21908 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.893 ns/day, 1.728 hours/ns, 160.796 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7413     | 5.7413     | 5.7413     |   0.0 | 92.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078954   | 0.078954   | 0.078954   |   0.0 |  1.27
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.32822    | 0.32822    | 0.32822    |   0.0 |  5.28
Other   |            | 0.07056    |            |       |  1.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 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:  116852 ave 116852 max 116852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116852
Ave neighs/atom = 58.426
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
28252.2088663392

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0