# 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 5.430949747562409*${_u_distance}
variable latticeconst_converted equal 5.430949747562409*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094974756241
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000561953 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_004
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.031330478    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.031330478/(1*1*${_u_distance})
variable      V0_metal equal 160187.031330478/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.031330478*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.031330478 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36695.539   -36695.539       -37040       -37040       333.15       333.15    160187.03    160187.03    2296.8646    2296.8646 
    1000   -36322.129   -36322.129   -36678.866   -36678.866    345.02251    345.02251     160661.4     160661.4     791.9782     791.9782 
Loop time of 81.3467 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.062 ns/day, 22.596 hours/ns, 12.293 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.524     | 80.524     | 80.524     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074601   | 0.074601   | 0.074601   |   0.0 |  0.09
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.66116    | 0.66116    | 0.66116    |   0.0 |  0.81
Other   |            | 0.08682    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36322.129   -36322.129   -36678.866   -36678.866    345.02251    345.02251     160661.4     160661.4     791.9782     791.9782 
    2000   -36358.335   -36358.335   -36681.708   -36681.708    312.75433    312.75433    160657.26    160657.26    634.12251    634.12251 
Loop time of 88.8478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.680 hours/ns, 11.255 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.09      | 88.09      | 88.09      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13654    | 0.13654    | 0.13654    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58245    | 0.58245    | 0.58245    |   0.0 |  0.66
Other   |            | 0.03873    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275348 ave 275348 max 275348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275348
Ave neighs/atom = 34.4185
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36358.335   -36358.335   -36681.708   -36681.708    312.75433    312.75433    160657.26    160657.26    634.12251    634.12251 
    3000   -36343.535   -36343.535   -36696.368   -36696.368    341.24724    341.24724    160690.03    160690.03    559.07325    559.07325 
Loop time of 88.9018 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.695 hours/ns, 11.248 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.023     | 88.023     | 88.023     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15491    | 0.15491    | 0.15491    |   0.0 |  0.17
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.6472     | 0.6472     | 0.6472     |   0.0 |  0.73
Other   |            | 0.07644    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275442 ave 275442 max 275442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275442
Ave neighs/atom = 34.4303
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36343.535   -36343.535   -36696.368   -36696.368    341.24724    341.24724    160690.03    160690.03    559.07325    559.07325 
    4000   -36349.189   -36349.189   -36692.611   -36692.611    332.14447    332.14447    160748.84    160748.84    178.37862    178.37862 
Loop time of 88.1795 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.494 hours/ns, 11.341 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.347     | 87.347     | 87.347     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12421    | 0.12421    | 0.12421    |   0.0 |  0.14
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.64193    | 0.64193    | 0.64193    |   0.0 |  0.73
Other   |            | 0.0667     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275132 ave 275132 max 275132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275132
Ave neighs/atom = 34.3915
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36349.189   -36349.189   -36692.611   -36692.611    332.14447    332.14447    160748.84    160748.84    178.37862    178.37862 
    5000   -36349.062   -36349.062   -36689.516   -36689.516    329.27475    329.27475    160731.65    160731.65    352.58157    352.58157 
Loop time of 86.7266 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.091 hours/ns, 11.530 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.756     | 85.756     | 85.756     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12028    | 0.12028    | 0.12028    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.79343    | 0.79343    | 0.79343    |   0.0 |  0.91
Other   |            | 0.05702    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275048 ave 275048 max 275048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275048
Ave neighs/atom = 34.381
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 = 333.210509619298, Press = -301.877570585229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36349.062   -36349.062   -36689.516   -36689.516    329.27475    329.27475    160731.65    160731.65    352.58157    352.58157 
    6000   -36341.264   -36341.264   -36703.418   -36703.418     350.2621     350.2621    160722.86    160722.86    543.64186    543.64186 
Loop time of 85.4131 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.726 hours/ns, 11.708 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.641     | 84.641     | 84.641     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074186   | 0.074186   | 0.074186   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.64151    | 0.64151    | 0.64151    |   0.0 |  0.75
Other   |            | 0.05651    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274870 ave 274870 max 274870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274870
Ave neighs/atom = 34.3588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.734348510263, Press = -39.037969926927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36341.264   -36341.264   -36703.418   -36703.418     350.2621     350.2621    160722.86    160722.86    543.64186    543.64186 
    7000   -36351.521   -36351.521   -36687.332   -36687.332    324.78367    324.78367    160778.55    160778.55   -106.36517   -106.36517 
Loop time of 87.6935 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.359 hours/ns, 11.403 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.813     | 86.813     | 86.813     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.135      | 0.135      | 0.135      |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.6488     | 0.6488     | 0.6488     |   0.0 |  0.74
Other   |            | 0.09647    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274546 ave 274546 max 274546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274546
Ave neighs/atom = 34.3182
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 = 332.979173888916, Press = -22.4442045641406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36351.521   -36351.521   -36687.332   -36687.332    324.78367    324.78367    160778.55    160778.55   -106.36517   -106.36517 
    8000   -36341.859   -36341.859   -36687.131   -36687.131    333.93416    333.93416    160830.23    160830.23   -416.66851   -416.66851 
Loop time of 89.5669 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.880 hours/ns, 11.165 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.761     | 88.761     | 88.761     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075848   | 0.075848   | 0.075848   |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.65172    | 0.65172    | 0.65172    |   0.0 |  0.73
Other   |            | 0.07783    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275316 ave 275316 max 275316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275316
Ave neighs/atom = 34.4145
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 = 332.976300495506, Press = -11.3363971687679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36341.859   -36341.859   -36687.131   -36687.131    333.93416    333.93416    160830.23    160830.23   -416.66851   -416.66851 
    9000   -36350.535   -36350.535   -36695.731   -36695.731    333.86085    333.86085    160758.46    160758.46    149.60628    149.60628 
Loop time of 89.482 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.966 ns/day, 24.856 hours/ns, 11.175 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.635     | 88.635     | 88.635     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075525   | 0.075525   | 0.075525   |   0.0 |  0.08
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.65961    | 0.65961    | 0.65961    |   0.0 |  0.74
Other   |            | 0.1115     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275252 ave 275252 max 275252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275252
Ave neighs/atom = 34.4065
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 = 333.01949403225, Press = -5.19421734112613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36350.535   -36350.535   -36695.731   -36695.731    333.86085    333.86085    160758.46    160758.46    149.60628    149.60628 
   10000   -36347.652   -36347.652   -36700.069   -36700.069    340.84489    340.84489       160801       160801   -73.884771   -73.884771 
Loop time of 85.2432 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.679 hours/ns, 11.731 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.53      | 84.53      | 84.53      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12365    | 0.12365    | 0.12365    |   0.0 |  0.15
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.55244    | 0.55244    | 0.55244    |   0.0 |  0.65
Other   |            | 0.03672    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274826 ave 274826 max 274826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274826
Ave neighs/atom = 34.3533
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 = 333.102431371935, Press = -4.02257476329524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36347.652   -36347.652   -36700.069   -36700.069    340.84489    340.84489       160801       160801   -73.884771   -73.884771 
   11000   -36351.072   -36351.072   -36689.066   -36689.066    326.89505    326.89505    160789.93    160789.93   -112.19714   -112.19714 
Loop time of 77.0788 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.121 ns/day, 21.411 hours/ns, 12.974 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.259     | 76.259     | 76.259     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097623   | 0.097623   | 0.097623   |   0.0 |  0.13
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.59437    | 0.59437    | 0.59437    |   0.0 |  0.77
Other   |            | 0.1276     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274800 ave 274800 max 274800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274800
Ave neighs/atom = 34.35
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 = 332.927453034299, Press = -4.46127788722018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36351.072   -36351.072   -36689.066   -36689.066    326.89505    326.89505    160789.93    160789.93   -112.19714   -112.19714 
   12000   -36354.907   -36354.907   -36695.937   -36695.937    329.83206    329.83206    160770.51    160770.51   -106.47013   -106.47013 
Loop time of 80.0309 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.080 ns/day, 22.231 hours/ns, 12.495 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.286     | 79.286     | 79.286     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056457   | 0.056457   | 0.056457   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.57131    | 0.57131    | 0.57131    |   0.0 |  0.71
Other   |            | 0.1171     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274952 ave 274952 max 274952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274952
Ave neighs/atom = 34.369
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 = 332.987243862731, Press = -3.94157022865998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36354.907   -36354.907   -36695.937   -36695.937    329.83206    329.83206    160770.51    160770.51   -106.47013   -106.47013 
   13000   -36346.963   -36346.963   -36682.013   -36682.013    324.04709    324.04709     160827.3     160827.3   -421.98336   -421.98336 
Loop time of 81.8286 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.056 ns/day, 22.730 hours/ns, 12.221 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.941     | 80.941     | 80.941     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15686    | 0.15686    | 0.15686    |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.67366    | 0.67366    | 0.67366    |   0.0 |  0.82
Other   |            | 0.05721    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275100 ave 275100 max 275100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275100
Ave neighs/atom = 34.3875
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 = 332.896052407854, Press = -3.80826189237204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36346.963   -36346.963   -36682.013   -36682.013    324.04709    324.04709     160827.3     160827.3   -421.98336   -421.98336 
   14000    -36342.14    -36342.14   -36686.197   -36686.197    332.75877    332.75877    160899.17    160899.17   -802.67743   -802.67743 
Loop time of 79.0499 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.958 hours/ns, 12.650 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.165     | 78.165     | 78.165     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11596    | 0.11596    | 0.11596    |   0.0 |  0.15
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.68064    | 0.68064    | 0.68064    |   0.0 |  0.86
Other   |            | 0.08786    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275326 ave 275326 max 275326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275326
Ave neighs/atom = 34.4158
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 = 332.812952123543, Press = -4.51218509635866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36342.14    -36342.14   -36686.197   -36686.197    332.75877    332.75877    160899.17    160899.17   -802.67743   -802.67743 
   15000   -36347.085   -36347.085   -36692.747   -36692.747    334.31169    334.31169    160945.02    160945.02   -1155.6075   -1155.6075 
Loop time of 79.6032 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.085 ns/day, 22.112 hours/ns, 12.562 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.82      | 78.82      | 78.82      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10641    | 0.10641    | 0.10641    |   0.0 |  0.13
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.62947    | 0.62947    | 0.62947    |   0.0 |  0.79
Other   |            | 0.0469     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274816 ave 274816 max 274816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274816
Ave neighs/atom = 34.352
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 = 332.967032632292, Press = -2.83395018958404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36347.085   -36347.085   -36692.747   -36692.747    334.31169    334.31169    160945.02    160945.02   -1155.6075   -1155.6075 
   16000   -36349.177   -36349.177   -36693.666   -36693.666    333.17671    333.17671    160849.17    160849.17   -431.06823   -431.06823 
Loop time of 79.2626 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.090 ns/day, 22.017 hours/ns, 12.616 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.496     | 78.496     | 78.496     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095874   | 0.095874   | 0.095874   |   0.0 |  0.12
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.61396    | 0.61396    | 0.61396    |   0.0 |  0.77
Other   |            | 0.05668    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274756 ave 274756 max 274756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274756
Ave neighs/atom = 34.3445
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 = 332.944053366136, Press = -1.79925703126766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36349.177   -36349.177   -36693.666   -36693.666    333.17671    333.17671    160849.17    160849.17   -431.06823   -431.06823 
   17000    -36349.38    -36349.38    -36694.13    -36694.13    333.43019    333.43019    160810.37    160810.37   -169.27902   -169.27902 
Loop time of 79.5662 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.086 ns/day, 22.102 hours/ns, 12.568 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.899     | 78.899     | 78.899     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076061   | 0.076061   | 0.076061   |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.53335    | 0.53335    | 0.53335    |   0.0 |  0.67
Other   |            | 0.05749    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274840 ave 274840 max 274840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274840
Ave neighs/atom = 34.355
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 = 333.003593820102, Press = -2.12686364299113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -36349.38    -36349.38    -36694.13    -36694.13    333.43019    333.43019    160810.37    160810.37   -169.27902   -169.27902 
   18000   -36348.345   -36348.345   -36689.738   -36689.738    330.18247    330.18247    160821.39    160821.39   -345.87527   -345.87527 
Loop time of 72.4428 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.193 ns/day, 20.123 hours/ns, 13.804 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.737     | 71.737     | 71.737     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096761   | 0.096761   | 0.096761   |   0.0 |  0.13
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.53492    | 0.53492    | 0.53492    |   0.0 |  0.74
Other   |            | 0.07364    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274862 ave 274862 max 274862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274862
Ave neighs/atom = 34.3578
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 = 333.023492449017, Press = -1.87753404154022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36348.345   -36348.345   -36689.738   -36689.738    330.18247    330.18247    160821.39    160821.39   -345.87527   -345.87527 
   19000   -36346.914   -36346.914   -36693.994   -36693.994    335.68332    335.68332    160816.32    160816.32   -237.13803   -237.13803 
Loop time of 75.0097 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.152 ns/day, 20.836 hours/ns, 13.332 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.374     | 74.374     | 74.374     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055634   | 0.055634   | 0.055634   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48325    | 0.48325    | 0.48325    |   0.0 |  0.64
Other   |            | 0.09713    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275012 ave 275012 max 275012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275012
Ave neighs/atom = 34.3765
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 = 333.041771828626, Press = -1.23564799167972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36346.914   -36346.914   -36693.994   -36693.994    335.68332    335.68332    160816.32    160816.32   -237.13803   -237.13803 
   20000   -36342.138   -36342.138   -36684.844   -36684.844    331.45345    331.45345    160876.42    160876.42   -688.70436   -688.70436 
Loop time of 91.9514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.940 ns/day, 25.542 hours/ns, 10.875 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.014     | 91.014     | 91.014     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09387    | 0.09387    | 0.09387    |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.72716    | 0.72716    | 0.72716    |   0.0 |  0.79
Other   |            | 0.1162     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274852 ave 274852 max 274852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274852
Ave neighs/atom = 34.3565
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 = 333.097109395701, Press = -2.20128337522085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36342.138   -36342.138   -36684.844   -36684.844    331.45345    331.45345    160876.42    160876.42   -688.70436   -688.70436 
   21000   -36351.199   -36351.199   -36696.806   -36696.806    334.25799    334.25799    160960.61    160960.61   -1225.7367   -1225.7367 
Loop time of 93.1409 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.928 ns/day, 25.872 hours/ns, 10.736 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.183     | 92.183     | 92.183     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15531    | 0.15531    | 0.15531    |   0.0 |  0.17
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.74618    | 0.74618    | 0.74618    |   0.0 |  0.80
Other   |            | 0.05662    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275092 ave 275092 max 275092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275092
Ave neighs/atom = 34.3865
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 = 333.158176832027, Press = -2.0003131891386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36351.199   -36351.199   -36696.806   -36696.806    334.25799    334.25799    160960.61    160960.61   -1225.7367   -1225.7367 
   22000   -36336.246   -36336.246   -36690.054   -36690.054    342.19029    342.19029     160919.5     160919.5   -843.79274   -843.79274 
Loop time of 90.1046 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.959 ns/day, 25.029 hours/ns, 11.098 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    | 89.15      | 89.15      | 89.15      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095513   | 0.095513   | 0.095513   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.78233    | 0.78233    | 0.78233    |   0.0 |  0.87
Other   |            | 0.07683    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274822 ave 274822 max 274822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274822
Ave neighs/atom = 34.3528
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 = 333.198937196376, Press = -0.949283379933445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36336.246   -36336.246   -36690.054   -36690.054    342.19029    342.19029     160919.5     160919.5   -843.79274   -843.79274 
   23000   -36350.649   -36350.649   -36704.893   -36704.893    342.61167    342.61167    160821.36    160821.36    -187.6883    -187.6883 
Loop time of 89.1374 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.969 ns/day, 24.760 hours/ns, 11.219 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.19      | 88.19      | 88.19      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10902    | 0.10902    | 0.10902    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.74132    | 0.74132    | 0.74132    |   0.0 |  0.83
Other   |            | 0.09712    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274718 ave 274718 max 274718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274718
Ave neighs/atom = 34.3398
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 = 333.269096428554, Press = -0.669470751127027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36350.649   -36350.649   -36704.893   -36704.893    342.61167    342.61167    160821.36    160821.36    -187.6883    -187.6883 
   24000   -36347.594   -36347.594   -36688.339   -36688.339    329.55658    329.55658    160775.66    160775.66   -11.400828   -11.400828 
Loop time of 87.7282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.369 hours/ns, 11.399 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.949     | 86.949     | 86.949     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094309   | 0.094309   | 0.094309   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62778    | 0.62778    | 0.62778    |   0.0 |  0.72
Other   |            | 0.05696    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274492 ave 274492 max 274492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274492
Ave neighs/atom = 34.3115
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 = 333.244490999815, Press = -0.594015980918443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36347.594   -36347.594   -36688.339   -36688.339    329.55658    329.55658    160775.66    160775.66   -11.400828   -11.400828 
   25000   -36351.031   -36351.031   -36695.746   -36695.746    333.39614    333.39614     160789.7     160789.7   -110.55155   -110.55155 
Loop time of 88.3089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.978 ns/day, 24.530 hours/ns, 11.324 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.58      | 87.58      | 87.58      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094826   | 0.094826   | 0.094826   |   0.0 |  0.11
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.57788    | 0.57788    | 0.57788    |   0.0 |  0.65
Other   |            | 0.05611    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275220 ave 275220 max 275220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275220
Ave neighs/atom = 34.4025
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 = 333.154764718245, Press = -0.968139290957575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36351.031   -36351.031   -36695.746   -36695.746    333.39614    333.39614     160789.7     160789.7   -110.55155   -110.55155 
   26000   -36344.654   -36344.654   -36691.027   -36691.027    334.99916    334.99916    160829.07    160829.07   -340.85725   -340.85725 
Loop time of 90.7222 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.952 ns/day, 25.201 hours/ns, 11.023 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.742     | 89.742     | 89.742     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11479    | 0.11479    | 0.11479    |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.80854    | 0.80854    | 0.80854    |   0.0 |  0.89
Other   |            | 0.05643    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274880 ave 274880 max 274880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274880
Ave neighs/atom = 34.36
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 = 333.11361105283, Press = -1.02996476004532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36344.654   -36344.654   -36691.027   -36691.027    334.99916    334.99916    160829.07    160829.07   -340.85725   -340.85725 
   27000   -36352.428   -36352.428   -36689.737   -36689.737    326.23268    326.23268    160839.63    160839.63   -490.85611   -490.85611 
Loop time of 89.4064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.966 ns/day, 24.835 hours/ns, 11.185 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.512     | 88.512     | 88.512     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10528    | 0.10528    | 0.10528    |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.67402    | 0.67402    | 0.67402    |   0.0 |  0.75
Other   |            | 0.1148     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275090 ave 275090 max 275090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275090
Ave neighs/atom = 34.3862
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 = 333.075856151249, Press = -0.792473514243169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36352.428   -36352.428   -36689.737   -36689.737    326.23268    326.23268    160839.63    160839.63   -490.85611   -490.85611 
   28000    -36345.25    -36345.25   -36691.161   -36691.161    334.55259    334.55259    160888.56    160888.56   -694.98412   -694.98412 
Loop time of 83.149 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.039 ns/day, 23.097 hours/ns, 12.027 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    | 82.276     | 82.276     | 82.276     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11551    | 0.11551    | 0.11551    |   0.0 |  0.14
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.68088    | 0.68088    | 0.68088    |   0.0 |  0.82
Other   |            | 0.07666    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275100 ave 275100 max 275100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275100
Ave neighs/atom = 34.3875
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 = 333.018982660238, Press = -0.797244966202133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -36345.25    -36345.25   -36691.161   -36691.161    334.55259    334.55259    160888.56    160888.56   -694.98412   -694.98412 
   29000   -36346.737   -36346.737   -36694.021   -36694.021    335.88019    335.88019    160963.21    160963.21   -1181.2161   -1181.2161 
Loop time of 82.1465 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.052 ns/day, 22.818 hours/ns, 12.173 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    | 81.266     | 81.266     | 81.266     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15518    | 0.15518    | 0.15518    |   0.0 |  0.19
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.629      | 0.629      | 0.629      |   0.0 |  0.77
Other   |            | 0.09657    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274800 ave 274800 max 274800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274800
Ave neighs/atom = 34.35
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 = 333.031534921522, Press = -0.584889670014101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36346.737   -36346.737   -36694.021   -36694.021    335.88019    335.88019    160963.21    160963.21   -1181.2161   -1181.2161 
   30000   -36354.382   -36354.382   -36691.507   -36691.507     326.0548     326.0548    160894.64    160894.64    -896.1308    -896.1308 
Loop time of 95.8696 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.901 ns/day, 26.630 hours/ns, 10.431 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.995     | 94.995     | 94.995     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074127   | 0.074127   | 0.074127   |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.74522    | 0.74522    | 0.74522    |   0.0 |  0.78
Other   |            | 0.05556    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274664 ave 274664 max 274664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274664
Ave neighs/atom = 34.333
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 = 333.056600182504, Press = -0.229177167833967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36354.382   -36354.382   -36691.507   -36691.507     326.0548     326.0548    160894.64    160894.64    -896.1308    -896.1308 
   31000   -36342.849   -36342.849   -36689.178   -36689.178     334.9564     334.9564    160809.63    160809.63   -186.72007   -186.72007 
Loop time of 95.433 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.509 hours/ns, 10.479 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.508     | 94.508     | 94.508     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0933     | 0.0933     | 0.0933     |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.73613    | 0.73613    | 0.73613    |   0.0 |  0.77
Other   |            | 0.09574    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275128 ave 275128 max 275128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275128
Ave neighs/atom = 34.391
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 = 332.991364362502, Press = -0.444020425894708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36342.849   -36342.849   -36689.178   -36689.178     334.9564     334.9564    160809.63    160809.63   -186.72007   -186.72007 
   32000   -36354.749   -36354.749   -36693.359   -36693.359    327.49015    327.49015    160824.23    160824.23   -337.78653   -337.78653 
Loop time of 96.7514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.893 ns/day, 26.875 hours/ns, 10.336 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.856     | 95.856     | 95.856     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15343    | 0.15343    | 0.15343    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.64594    | 0.64594    | 0.64594    |   0.0 |  0.67
Other   |            | 0.09576    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274924 ave 274924 max 274924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274924
Ave neighs/atom = 34.3655
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 = 332.975969805984, Press = -0.627348014093168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36354.749   -36354.749   -36693.359   -36693.359    327.49015    327.49015    160824.23    160824.23   -337.78653   -337.78653 
   33000   -36343.758   -36343.758   -36695.435   -36695.435    340.12908    340.12908    160804.13    160804.13   -82.815216   -82.815216 
Loop time of 97.9437 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.997     | 96.997     | 96.997     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.16
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.67638    | 0.67638    | 0.67638    |   0.0 |  0.69
Other   |            | 0.1159     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274862 ave 274862 max 274862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274862
Ave neighs/atom = 34.3578
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 = 332.938023596916, Press = -0.351607788047335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36343.758   -36343.758   -36695.435   -36695.435    340.12908    340.12908    160804.13    160804.13   -82.815216   -82.815216 
   34000   -36345.893   -36345.893   -36684.284   -36684.284    327.27983    327.27983    160781.12    160781.12   -111.67334   -111.67334 
Loop time of 96.8284 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.892 ns/day, 26.897 hours/ns, 10.328 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.904     | 95.904     | 95.904     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073437   | 0.073437   | 0.073437   |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.71505    | 0.71505    | 0.71505    |   0.0 |  0.74
Other   |            | 0.136      |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274652 ave 274652 max 274652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274652
Ave neighs/atom = 34.3315
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 = 332.921338988363, Press = -0.551960457594116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36345.893   -36345.893   -36684.284   -36684.284    327.27983    327.27983    160781.12    160781.12   -111.67334   -111.67334 
   35000   -36347.014   -36347.014   -36693.739   -36693.739    335.33897    335.33897    160813.03    160813.03   -215.21873   -215.21873 
Loop time of 95.4626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.517 hours/ns, 10.475 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    | 94.507     | 94.507     | 94.507     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11408    | 0.11408    | 0.11408    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.7859     | 0.7859     | 0.7859     |   0.0 |  0.82
Other   |            | 0.05578    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275186 ave 275186 max 275186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275186
Ave neighs/atom = 34.3982
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 = 332.93644644122, Press = -0.513937314608886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -36347.014   -36347.014   -36693.739   -36693.739    335.33897    335.33897    160813.03    160813.03   -215.21873   -215.21873 
   36000    -36340.36    -36340.36   -36682.033   -36682.033    330.45261    330.45261    160890.28    160890.28   -792.77249   -792.77249 
Loop time of 97.4904 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.886 ns/day, 27.081 hours/ns, 10.257 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.459     | 96.459     | 96.459     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11354    | 0.11354    | 0.11354    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.82141    | 0.82141    | 0.82141    |   0.0 |  0.84
Other   |            | 0.09604    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  274832 ave 274832 max 274832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274832
Ave neighs/atom = 34.354
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 = 332.987507542356, Press = -0.21856422073614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -36340.36    -36340.36   -36682.033   -36682.033    330.45261    330.45261    160890.28    160890.28   -792.77249   -792.77249 
   37000   -36348.684   -36348.684   -36691.328   -36691.328    331.39263    331.39263    160854.35    160854.35   -580.82846   -580.82846 
Loop time of 96.903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.892 ns/day, 26.918 hours/ns, 10.320 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.916     | 95.916     | 95.916     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1543     | 0.1543     | 0.1543     |   0.0 |  0.16
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.73692    | 0.73692    | 0.73692    |   0.0 |  0.76
Other   |            | 0.09542    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  275164 ave 275164 max 275164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275164
Ave neighs/atom = 34.3955
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
160777.978137908

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0