# 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 3.614959037303926*${_u_distance}
variable latticeconst_converted equal 3.614959037303926*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61495903730393
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000497103 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47240.0274640107    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.0274640107*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.0274640107 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 = 7.71575
  ghost atom cutoff = 7.71575
  binsize = 3.85788, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.71575
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13987.77    -13987.77   -14159.979   -14159.979       333.15       333.15    47240.027    47240.027    3912.0558    3912.0558 
    1000   -13789.948   -13789.948   -13968.459   -13968.459    345.34069    345.34069    48738.944    48738.944   -983.54776   -983.54776 
Loop time of 24.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.479 ns/day, 6.898 hours/ns, 40.268 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.287     | 24.287     | 24.287     |   0.0 | 97.80
Neigh   | 0.039409   | 0.039409   | 0.039409   |   0.0 |  0.16
Comm    | 0.10299    | 0.10299    | 0.10299    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3431     | 0.3431     | 0.3431     |   0.0 |  1.38
Other   |            | 0.06091    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  616618 ave 616618 max 616618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616618
Ave neighs/atom = 154.155
Neighbor list builds = 1
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13789.948   -13789.948   -13968.459   -13968.459    345.34069    345.34069    48738.944    48738.944   -983.54776   -983.54776 
    2000   -13811.239   -13811.239   -13979.736   -13979.736    325.96809    325.96809    48636.251    48636.251   -737.06984   -737.06984 
Loop time of 24.5917 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.513 ns/day, 6.831 hours/ns, 40.664 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.093     | 24.093     | 24.093     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053188   | 0.053188   | 0.053188   |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4239     | 0.4239     | 0.4239     |   0.0 |  1.72
Other   |            | 0.02131    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617346 ave 617346 max 617346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617346
Ave neighs/atom = 154.337
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13811.239   -13811.239   -13979.736   -13979.736    325.96809    325.96809    48636.251    48636.251   -737.06984   -737.06984 
    3000    -13798.02    -13798.02   -13971.963   -13971.963    336.50328    336.50328    48624.891    48624.891    1280.1657    1280.1657 
Loop time of 24.7269 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.494 ns/day, 6.869 hours/ns, 40.442 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.268     | 24.268     | 24.268     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13295    | 0.13295    | 0.13295    |   0.0 |  0.54
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30411    | 0.30411    | 0.30411    |   0.0 |  1.23
Other   |            | 0.0215     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  618674 ave 618674 max 618674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618674
Ave neighs/atom = 154.668
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13798.02    -13798.02   -13971.963   -13971.963    336.50328    336.50328    48624.891    48624.891    1280.1657    1280.1657 
    4000   -13806.784   -13806.784   -13976.539   -13976.539    328.40123    328.40123     48586.09     48586.09    1537.8011    1537.8011 
Loop time of 24.3327 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.551 ns/day, 6.759 hours/ns, 41.097 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.876     | 23.876     | 23.876     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13245    | 0.13245    | 0.13245    |   0.0 |  0.54
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28337    | 0.28337    | 0.28337    |   0.0 |  1.16
Other   |            | 0.04086    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619592 ave 619592 max 619592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619592
Ave neighs/atom = 154.898
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13806.784   -13806.784   -13976.539   -13976.539    328.40123    328.40123     48586.09     48586.09    1537.8011    1537.8011 
    5000   -13800.763   -13800.763    -13975.49    -13975.49    338.02039    338.02039    48662.401    48662.401   -238.97986   -238.97986 
Loop time of 23.3267 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.704 ns/day, 6.480 hours/ns, 42.869 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.869     | 22.869     | 22.869     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092998   | 0.092998   | 0.092998   |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32356    | 0.32356    | 0.32356    |   0.0 |  1.39
Other   |            | 0.04124    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  620296 ave 620296 max 620296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620296
Ave neighs/atom = 155.074
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 = 337.033647724094, Press = -401.234967978234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13800.763   -13800.763    -13975.49    -13975.49    338.02039    338.02039    48662.401    48662.401   -238.97986   -238.97986 
    6000   -13802.938   -13802.938   -13975.839   -13975.839     334.4877     334.4877    48655.577    48655.577   -566.95059   -566.95059 
Loop time of 22.4992 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.840 ns/day, 6.250 hours/ns, 44.446 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.096     | 22.096     | 22.096     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093152   | 0.093152   | 0.093152   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24869    | 0.24869    | 0.24869    |   0.0 |  1.11
Other   |            | 0.06133    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  618562 ave 618562 max 618562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618562
Ave neighs/atom = 154.641
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 = 332.957705585392, Press = -13.577741202779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13802.938   -13802.938   -13975.839   -13975.839     334.4877     334.4877    48655.577    48655.577   -566.95059   -566.95059 
    7000   -13800.426   -13800.426   -13973.451   -13973.451    334.72833    334.72833    48703.546    48703.546   -1059.4488   -1059.4488 
Loop time of 20.3288 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.250 ns/day, 5.647 hours/ns, 49.191 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.884     | 19.884     | 19.884     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066883   | 0.066883   | 0.066883   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31666    | 0.31666    | 0.31666    |   0.0 |  1.56
Other   |            | 0.06133    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  618314 ave 618314 max 618314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618314
Ave neighs/atom = 154.578
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 = 333.376632499076, Press = 4.71664927542691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13800.426   -13800.426   -13973.451   -13973.451    334.72833    334.72833    48703.546    48703.546   -1059.4488   -1059.4488 
    8000   -13804.733   -13804.733   -13976.794   -13976.794      332.863      332.863    48692.826    48692.826   -1547.0743   -1547.0743 
Loop time of 21.7799 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.967 ns/day, 6.050 hours/ns, 45.914 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.445     | 21.445     | 21.445     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10427    | 0.10427    | 0.10427    |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20977    | 0.20977    | 0.20977    |   0.0 |  0.96
Other   |            | 0.02105    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617686 ave 617686 max 617686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617686
Ave neighs/atom = 154.422
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 = 333.093965427595, Press = 8.21255919111933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13804.733   -13804.733   -13976.794   -13976.794      332.863      332.863    48692.826    48692.826   -1547.0743   -1547.0743 
    9000    -13801.67    -13801.67   -13972.045   -13972.045    329.60165    329.60165      48681.6      48681.6   -448.24409   -448.24409 
Loop time of 23.8441 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.624 ns/day, 6.623 hours/ns, 41.939 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.382     | 23.382     | 23.382     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.47
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3077     | 0.3077     | 0.3077     |   0.0 |  1.29
Other   |            | 0.04088    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617542 ave 617542 max 617542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617542
Ave neighs/atom = 154.386
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 = 333.467070132881, Press = -1.93486330162437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13801.67    -13801.67   -13972.045   -13972.045    329.60165    329.60165      48681.6      48681.6   -448.24409   -448.24409 
   10000    -13794.78    -13794.78   -13970.656   -13970.656    340.24334    340.24334    48750.779    48750.779   -1643.5729   -1643.5729 
Loop time of 20.0803 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.303 ns/day, 5.578 hours/ns, 49.800 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.679     | 19.679     | 19.679     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052569   | 0.052569   | 0.052569   |   0.0 |  0.26
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.3073     | 0.3073     | 0.3073     |   0.0 |  1.53
Other   |            | 0.04126    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  618220 ave 618220 max 618220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618220
Ave neighs/atom = 154.555
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 = 333.547878472403, Press = -7.1952543007632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13794.78    -13794.78   -13970.656   -13970.656    340.24334    340.24334    48750.779    48750.779   -1643.5729   -1643.5729 
   11000     -13803.2     -13803.2   -13977.618   -13977.618    337.42426    337.42426    48646.895    48646.895    -330.1623    -330.1623 
Loop time of 18.8594 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.581 ns/day, 5.239 hours/ns, 53.024 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.48      | 18.48      | 18.48      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072622   | 0.072622   | 0.072622   |   0.0 |  0.39
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28561    | 0.28561    | 0.28561    |   0.0 |  1.51
Other   |            | 0.0209     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  616760 ave 616760 max 616760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616760
Ave neighs/atom = 154.19
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 = 333.769442659264, Press = -0.0603288646288704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -13803.2     -13803.2   -13977.618   -13977.618    337.42426    337.42426    48646.895    48646.895    -330.1623    -330.1623 
   12000   -13804.106   -13804.106   -13973.818   -13973.818    328.31826    328.31826    48639.526    48639.526    233.23842    233.23842 
Loop time of 16.6275 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.196 ns/day, 4.619 hours/ns, 60.141 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.216     | 16.216     | 16.216     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073035   | 0.073035   | 0.073035   |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29716    | 0.29716    | 0.29716    |   0.0 |  1.79
Other   |            | 0.04096    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  618710 ave 618710 max 618710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618710
Ave neighs/atom = 154.678
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 = 333.811173082368, Press = -0.730716352944611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13804.106   -13804.106   -13973.818   -13973.818    328.31826    328.31826    48639.526    48639.526    233.23842    233.23842 
   13000   -13804.728   -13804.728   -13974.316   -13974.316    328.07898    328.07898    48689.338    48689.338   -1164.6466   -1164.6466 
Loop time of 18.4106 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.693 ns/day, 5.114 hours/ns, 54.317 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.927     | 17.927     | 17.927     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073487   | 0.073487   | 0.073487   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36872    | 0.36872    | 0.36872    |   0.0 |  2.00
Other   |            | 0.04123    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619066 ave 619066 max 619066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619066
Ave neighs/atom = 154.767
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 = 333.898224130196, Press = -9.10814310043008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13804.728   -13804.728   -13974.316   -13974.316    328.07898    328.07898    48689.338    48689.338   -1164.6466   -1164.6466 
   14000   -13800.859   -13800.859   -13971.845   -13971.845    330.78389    330.78389    48733.478    48733.478    -1629.702    -1629.702 
Loop time of 16.8832 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.118 ns/day, 4.690 hours/ns, 59.230 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.55      | 16.55      | 16.55      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093162   | 0.093162   | 0.093162   |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21898    | 0.21898    | 0.21898    |   0.0 |  1.30
Other   |            | 0.02117    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617752 ave 617752 max 617752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617752
Ave neighs/atom = 154.438
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 = 333.810883755713, Press = -6.42323560299164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13800.859   -13800.859   -13971.845   -13971.845    330.78389    330.78389    48733.478    48733.478    -1629.702    -1629.702 
   15000   -13799.498   -13799.498   -13971.459   -13971.459    332.67075    332.67075    48709.865    48709.865   -996.31292   -996.31292 
Loop time of 16.1593 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.347 ns/day, 4.489 hours/ns, 61.884 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.819     | 15.819     | 15.819     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07265    | 0.07265    | 0.07265    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24617    | 0.24617    | 0.24617    |   0.0 |  1.52
Other   |            | 0.02099    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617236 ave 617236 max 617236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617236
Ave neighs/atom = 154.309
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 = 333.947429780541, Press = -1.30266303177427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13799.498   -13799.498   -13971.459   -13971.459    332.67075    332.67075    48709.865    48709.865   -996.31292   -996.31292 
   16000   -13803.065   -13803.065    -13975.13    -13975.13    332.87109    332.87109    48718.259    48718.259   -1605.8017   -1605.8017 
Loop time of 16.1115 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.363 ns/day, 4.475 hours/ns, 62.068 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.79      | 15.79      | 15.79      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073188   | 0.073188   | 0.073188   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22762    | 0.22762    | 0.22762    |   0.0 |  1.41
Other   |            | 0.02101    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617544 ave 617544 max 617544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617544
Ave neighs/atom = 154.386
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 = 333.92766435727, Press = 0.230235857495882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13803.065   -13803.065    -13975.13    -13975.13    332.87109    332.87109    48718.259    48718.259   -1605.8017   -1605.8017 
   17000   -13808.812   -13808.812   -13977.486   -13977.486    326.30973    326.30973    48610.599    48610.599    205.46049    205.46049 
Loop time of 16.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.329 ns/day, 4.503 hours/ns, 61.683 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.872     | 15.872     | 15.872     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072793   | 0.072793   | 0.072793   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2461     | 0.2461     | 0.2461     |   0.0 |  1.52
Other   |            | 0.02106    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  617214 ave 617214 max 617214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617214
Ave neighs/atom = 154.304
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 = 333.851258906579, Press = -1.65681041110131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13808.812   -13808.812   -13977.486   -13977.486    326.30973    326.30973    48610.599    48610.599    205.46049    205.46049 
   18000   -13803.294   -13803.294   -13975.854   -13975.854    333.82982    333.82982    48662.323    48662.323   -510.38716   -510.38716 
Loop time of 17.3208 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.988 ns/day, 4.811 hours/ns, 57.734 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.945     | 16.945     | 16.945     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094921   | 0.094921   | 0.094921   |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25988    | 0.25988    | 0.25988    |   0.0 |  1.50
Other   |            | 0.0208     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619162 ave 619162 max 619162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619162
Ave neighs/atom = 154.791
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 = 333.571398270654, Press = -0.354623290356885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13803.294   -13803.294   -13975.854   -13975.854    333.82982    333.82982    48662.323    48662.323   -510.38716   -510.38716 
   19000   -13798.192   -13798.192   -13971.848   -13971.848    335.95073    335.95073    48629.966    48629.966    984.04378    984.04378 
Loop time of 17.3276 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.986 ns/day, 4.813 hours/ns, 57.711 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.023     | 17.023     | 17.023     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09395    | 0.09395    | 0.09395    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18907    | 0.18907    | 0.18907    |   0.0 |  1.09
Other   |            | 0.02185    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  618538 ave 618538 max 618538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618538
Ave neighs/atom = 154.635
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 = 333.536976008877, Press = -0.435434424177083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13798.192   -13798.192   -13971.848   -13971.848    335.95073    335.95073    48629.966    48629.966    984.04378    984.04378 
   20000    -13804.17    -13804.17   -13976.433   -13976.433     333.2551     333.2551    48611.233    48611.233    626.68942    626.68942 
Loop time of 17.6143 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.905 ns/day, 4.893 hours/ns, 56.772 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.254     | 17.254     | 17.254     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08591    | 0.08591    | 0.08591    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25345    | 0.25345    | 0.25345    |   0.0 |  1.44
Other   |            | 0.02108    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619556 ave 619556 max 619556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619556
Ave neighs/atom = 154.889
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 = 333.53458399798, Press = 1.95393856493705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13804.17    -13804.17   -13976.433   -13976.433     333.2551     333.2551    48611.233    48611.233    626.68942    626.68942 
   21000   -13804.538   -13804.538   -13974.813   -13974.813    329.40704    329.40704    48621.084    48621.084    705.86733    705.86733 
Loop time of 16.6886 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.177 ns/day, 4.636 hours/ns, 59.921 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.279     | 16.279     | 16.279     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14297    | 0.14297    | 0.14297    |   0.0 |  0.86
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22585    | 0.22585    | 0.22585    |   0.0 |  1.35
Other   |            | 0.04101    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619880 ave 619880 max 619880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619880
Ave neighs/atom = 154.97
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 = 333.496479357166, Press = 2.39415626685541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13804.538   -13804.538   -13974.813   -13974.813    329.40704    329.40704    48621.084    48621.084    705.86733    705.86733 
   22000   -13805.309   -13805.309    -13977.12    -13977.12    332.37925    332.37925    48604.069    48604.069    995.95674    995.95674 
Loop time of 16.0359 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.388 ns/day, 4.454 hours/ns, 62.360 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.775     | 15.775     | 15.775     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052535   | 0.052535   | 0.052535   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16699    | 0.16699    | 0.16699    |   0.0 |  1.04
Other   |            | 0.04093    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619396 ave 619396 max 619396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619396
Ave neighs/atom = 154.849
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 = 333.335261038076, Press = 3.94393499022599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13805.309   -13805.309    -13977.12    -13977.12    332.37925    332.37925    48604.069    48604.069    995.95674    995.95674 
   23000   -13806.526   -13806.526   -13977.557   -13977.557    330.87156    330.87156    48610.167    48610.167    388.50991    388.50991 
Loop time of 14.9926 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.763 ns/day, 4.165 hours/ns, 66.700 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.654     | 14.654     | 14.654     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072681   | 0.072681   | 0.072681   |   0.0 |  0.48
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.24482    | 0.24482    | 0.24482    |   0.0 |  1.63
Other   |            | 0.02087    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619740 ave 619740 max 619740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619740
Ave neighs/atom = 154.935
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
48650.0706644284

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0