# 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 3.592786550521851*${_u_distance}
variable latticeconst_converted equal 3.592786550521851*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.59278655052185
Lattice spacing in x,y,z = 3.59279 3.59279 3.59279
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.9279 35.9279 35.9279)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000448942 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001
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 46376.1026745624    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46376.1026745624/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46376.1026745624/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46376.1026745624/(1*1*${_u_distance})
variable      V0_metal equal 46376.1026745624/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46376.1026745624*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46376.1026745624 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.98409
  ghost atom cutoff = 6.98409
  binsize = 3.49204, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.98409
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13905.178   -13905.178   -14046.372   -14046.372       273.15       273.15    46376.103    46376.103    3251.8721    3251.8721 
    1000   -13750.109   -13750.109   -13894.668   -13894.668    279.65792    279.65792    47227.307    47227.307    -1608.405    -1608.405 
Loop time of 67.1023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.640 hours/ns, 14.903 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.573     | 66.573     | 66.573     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097972   | 0.097972   | 0.097972   |   0.0 |  0.15
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.41184    | 0.41184    | 0.41184    |   0.0 |  0.61
Other   |            | 0.01966    |            |       |  0.03

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13750.109   -13750.109   -13894.668   -13894.668    279.65792    279.65792    47227.307    47227.307    -1608.405    -1608.405 
    2000   -13763.999   -13763.999   -13904.652   -13904.652    272.10301    272.10301    47106.779    47106.779     512.6348     512.6348 
Loop time of 70.3873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.552 hours/ns, 14.207 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.762     | 69.762     | 69.762     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12845    | 0.12845    | 0.12845    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.43952    | 0.43952    | 0.43952    |   0.0 |  0.62
Other   |            | 0.05704    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533104 ave 533104 max 533104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533104
Ave neighs/atom = 133.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13763.999   -13763.999   -13904.652   -13904.652    272.10301    272.10301    47106.779    47106.779     512.6348     512.6348 
    3000   -13757.483   -13757.483   -13896.058   -13896.058    268.08278    268.08278    47188.375    47188.375   -750.00947   -750.00947 
Loop time of 72.7411 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.206 hours/ns, 13.747 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.113     | 72.113     | 72.113     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11802    | 0.11802    | 0.11802    |   0.0 |  0.16
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.4327     | 0.4327     | 0.4327     |   0.0 |  0.59
Other   |            | 0.07709    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  534060 ave 534060 max 534060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534060
Ave neighs/atom = 133.515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13757.483   -13757.483   -13896.058   -13896.058    268.08278    268.08278    47188.375    47188.375   -750.00947   -750.00947 
    4000   -13761.323   -13761.323   -13902.526   -13902.526    273.16816    273.16816    47085.383    47085.383    1347.8524    1347.8524 
Loop time of 70.1151 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.476 hours/ns, 14.262 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.562     | 69.562     | 69.562     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14902    | 0.14902    | 0.14902    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32449    | 0.32449    | 0.32449    |   0.0 |  0.46
Other   |            | 0.0793     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533484 ave 533484 max 533484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533484
Ave neighs/atom = 133.371
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13761.323   -13761.323   -13902.526   -13902.526    273.16816    273.16816    47085.383    47085.383    1347.8524    1347.8524 
    5000   -13760.393   -13760.393   -13899.751   -13899.751    269.59618    269.59618     47165.23     47165.23   -580.89455   -580.89455 
Loop time of 68.9801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.161 hours/ns, 14.497 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.368     | 68.368     | 68.368     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13881    | 0.13881    | 0.13881    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3838     | 0.3838     | 0.3838     |   0.0 |  0.56
Other   |            | 0.08958    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  534000 ave 534000 max 534000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534000
Ave neighs/atom = 133.5
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 = 274.460539211161, Press = 356.736965869099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13760.393   -13760.393   -13899.751   -13899.751    269.59618    269.59618     47165.23     47165.23   -580.89455   -580.89455 
    6000   -13759.174   -13759.174   -13900.432   -13900.432    273.27394    273.27394    47107.853    47107.853     976.0983     976.0983 
Loop time of 69.6812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.240 ns/day, 19.356 hours/ns, 14.351 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.124     | 69.124     | 69.124     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038941   | 0.038941   | 0.038941   |   0.0 |  0.06
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.4786     | 0.4786     | 0.4786     |   0.0 |  0.69
Other   |            | 0.03946    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  533772 ave 533772 max 533772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533772
Ave neighs/atom = 133.443
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.853428620843, Press = 2.11216928545566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13759.174   -13759.174   -13900.432   -13900.432    273.27394    273.27394    47107.853    47107.853     976.0983     976.0983 
    7000   -13760.625   -13760.625   -13901.453   -13901.453    272.44172    272.44172    47176.123    47176.123    -978.5987    -978.5987 
Loop time of 69.1067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.196 hours/ns, 14.470 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.371     | 68.371     | 68.371     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15813    | 0.15813    | 0.15813    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45789    | 0.45789    | 0.45789    |   0.0 |  0.66
Other   |            | 0.1193     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  534014 ave 534014 max 534014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534014
Ave neighs/atom = 133.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.018048019784, Press = 15.8822038710536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13760.625   -13760.625   -13901.453   -13901.453    272.44172    272.44172    47176.123    47176.123    -978.5987    -978.5987 
    8000   -13759.025   -13759.025    -13898.99    -13898.99    270.77214    270.77214    47096.145    47096.145    1500.0417    1500.0417 
Loop time of 69.1425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.618     | 68.618     | 68.618     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078533   | 0.078533   | 0.078533   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38644    | 0.38644    | 0.38644    |   0.0 |  0.56
Other   |            | 0.05924    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533920 ave 533920 max 533920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533920
Ave neighs/atom = 133.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.988980979208, Press = 12.8978828568519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13759.025   -13759.025    -13898.99    -13898.99    270.77214    270.77214    47096.145    47096.145    1500.0417    1500.0417 
    9000   -13763.195   -13763.195    -13901.81    -13901.81     268.1606     268.1606     47177.91     47177.91   -1166.0185   -1166.0185 
Loop time of 69.0966 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.250 ns/day, 19.194 hours/ns, 14.472 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.612     | 68.612     | 68.612     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058288   | 0.058288   | 0.058288   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36706    | 0.36706    | 0.36706    |   0.0 |  0.53
Other   |            | 0.05939    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  533988 ave 533988 max 533988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533988
Ave neighs/atom = 133.497
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.939759258676, Press = -0.377453389122915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13763.195   -13763.195    -13901.81    -13901.81     268.1606     268.1606     47177.91     47177.91   -1166.0185   -1166.0185 
   10000   -13758.671   -13758.671   -13902.052   -13902.052    277.38031    277.38031    47100.881    47100.881    1087.7505    1087.7505 
Loop time of 69.0338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.481     | 68.481     | 68.481     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097974   | 0.097974   | 0.097974   |   0.0 |  0.14
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.39583    | 0.39583    | 0.39583    |   0.0 |  0.57
Other   |            | 0.0592     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533848 ave 533848 max 533848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533848
Ave neighs/atom = 133.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.65783737253, Press = 6.77296169506955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13758.671   -13758.671   -13902.052   -13902.052    277.38031    277.38031    47100.881    47100.881    1087.7505    1087.7505 
   11000   -13764.305   -13764.305   -13903.567   -13903.567    269.41342    269.41342     47162.14     47162.14   -941.54912   -941.54912 
Loop time of 69.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.247 ns/day, 19.249 hours/ns, 14.431 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.712     | 68.712     | 68.712     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098434   | 0.098434   | 0.098434   |   0.0 |  0.14
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.46696    | 0.46696    | 0.46696    |   0.0 |  0.67
Other   |            | 0.01937    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534184 ave 534184 max 534184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534184
Ave neighs/atom = 133.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.599236554288, Press = -1.95692226070733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13764.305   -13764.305   -13903.567   -13903.567    269.41342    269.41342     47162.14     47162.14   -941.54912   -941.54912 
   12000   -13758.274   -13758.274   -13899.041   -13899.041    272.32365    272.32365    47118.349    47118.349    886.19719    886.19719 
Loop time of 68.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.270 ns/day, 18.904 hours/ns, 14.694 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.54      | 67.54      | 67.54      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09809    | 0.09809    | 0.09809    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37673    | 0.37673    | 0.37673    |   0.0 |  0.55
Other   |            | 0.03926    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  533848 ave 533848 max 533848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533848
Ave neighs/atom = 133.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.519611808015, Press = 7.438966536467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13758.274   -13758.274   -13899.041   -13899.041    272.32365    272.32365    47118.349    47118.349    886.19719    886.19719 
   13000    -13757.34    -13757.34    -13899.79    -13899.79    275.57947    275.57947    47189.402    47189.402   -1157.1421   -1157.1421 
Loop time of 65.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.316 hours/ns, 15.166 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.438     | 65.438     | 65.438     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058488   | 0.058488   | 0.058488   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40113    | 0.40113    | 0.40113    |   0.0 |  0.61
Other   |            | 0.03921    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533820 ave 533820 max 533820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533820
Ave neighs/atom = 133.455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.55756362983, Press = -4.89348102514293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13757.34    -13757.34    -13899.79    -13899.79    275.57947    275.57947    47189.402    47189.402   -1157.1421   -1157.1421 
   14000   -13760.656   -13760.656    -13900.84    -13900.84     271.1941     271.1941    47117.093    47117.093    734.24223    734.24223 
Loop time of 65.5684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.213 hours/ns, 15.251 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.944     | 64.944     | 64.944     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058632   | 0.058632   | 0.058632   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.54651    | 0.54651    | 0.54651    |   0.0 |  0.83
Other   |            | 0.01939    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533610 ave 533610 max 533610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533610
Ave neighs/atom = 133.403
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.66917876125, Press = 6.48410997592115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13760.656   -13760.656    -13900.84    -13900.84     271.1941     271.1941    47117.093    47117.093    734.24223    734.24223 
   15000   -13755.111   -13755.111   -13898.395   -13898.395    277.19184    277.19184    47162.867    47162.867   -206.38768   -206.38768 
Loop time of 66.3576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.302 ns/day, 18.433 hours/ns, 15.070 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.916     | 65.916     | 65.916     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058211   | 0.058211   | 0.058211   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32334    | 0.32334    | 0.32334    |   0.0 |  0.49
Other   |            | 0.05957    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  533980 ave 533980 max 533980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533980
Ave neighs/atom = 133.495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.870507679708, Press = 0.397446758038826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13755.111   -13755.111   -13898.395   -13898.395    277.19184    277.19184    47162.867    47162.867   -206.38768   -206.38768 
   16000   -13760.155   -13760.155   -13899.969   -13899.969    270.47919    270.47919     47124.34     47124.34    609.23143    609.23143 
Loop time of 65.4101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.169 hours/ns, 15.288 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.937     | 64.937     | 64.937     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1081     | 0.1081     | 0.1081     |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30538    | 0.30538    | 0.30538    |   0.0 |  0.47
Other   |            | 0.05929    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  533608 ave 533608 max 533608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533608
Ave neighs/atom = 133.402
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.031019284316, Press = 3.10570759800489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13760.155   -13760.155   -13899.969   -13899.969    270.47919    270.47919     47124.34     47124.34    609.23143    609.23143 
   17000   -13760.172   -13760.172   -13901.627   -13901.627    273.65351    273.65351     47163.95     47163.95    -691.3663    -691.3663 
Loop time of 65.9187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.311 hours/ns, 15.170 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.474     | 65.474     | 65.474     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088586   | 0.088586   | 0.088586   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33655    | 0.33655    | 0.33655    |   0.0 |  0.51
Other   |            | 0.01935    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534056 ave 534056 max 534056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534056
Ave neighs/atom = 133.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.913409844841, Press = 0.877877537280987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13760.172   -13760.172   -13901.627   -13901.627    273.65351    273.65351     47163.95     47163.95    -691.3663    -691.3663 
   18000   -13762.004   -13762.004    -13901.75    -13901.75    270.34829    270.34829    47113.819    47113.819    699.70332    699.70332 
Loop time of 65.7183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.255 hours/ns, 15.216 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.106     | 65.106     | 65.106     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095223   | 0.095223   | 0.095223   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41808    | 0.41808    | 0.41808    |   0.0 |  0.64
Other   |            | 0.09869    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533710 ave 533710 max 533710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533710
Ave neighs/atom = 133.428
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.959858066502, Press = 3.00208507998957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13762.004   -13762.004    -13901.75    -13901.75    270.34829    270.34829    47113.819    47113.819    699.70332    699.70332 
   19000   -13757.528   -13757.528    -13900.78    -13900.78    277.13156    277.13156    47156.488    47156.488   -347.62996   -347.62996 
Loop time of 64.1943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.832 hours/ns, 15.578 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.792     | 63.792     | 63.792     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038359   | 0.038359   | 0.038359   |   0.0 |  0.06
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30484    | 0.30484    | 0.30484    |   0.0 |  0.47
Other   |            | 0.05921    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  533948 ave 533948 max 533948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533948
Ave neighs/atom = 133.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.905089158608, Press = -0.682288269589116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13757.528   -13757.528    -13900.78    -13900.78    277.13156    277.13156    47156.488    47156.488   -347.62996   -347.62996 
   20000   -13760.929   -13760.929   -13900.421   -13900.421    269.85567    269.85567    47143.383    47143.383   -76.935404   -76.935404 
Loop time of 65.9936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.332 hours/ns, 15.153 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.579     | 65.579     | 65.579     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058253   | 0.058253   | 0.058253   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33673    | 0.33673    | 0.33673    |   0.0 |  0.51
Other   |            | 0.01922    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  533740 ave 533740 max 533740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533740
Ave neighs/atom = 133.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.843165578175, Press = 4.07796428279223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13760.929   -13760.929   -13900.421   -13900.421    269.85567    269.85567    47143.383    47143.383   -76.935404   -76.935404 
   21000   -13755.984   -13755.984   -13897.707   -13897.707    274.17222    274.17222    47104.126    47104.126    1460.8093    1460.8093 
Loop time of 62.3254 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.386 ns/day, 17.313 hours/ns, 16.045 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.009     | 62.009     | 62.009     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058422   | 0.058422   | 0.058422   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23829    | 0.23829    | 0.23829    |   0.0 |  0.38
Other   |            | 0.01929    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  533804 ave 533804 max 533804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533804
Ave neighs/atom = 133.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.825325537485, Press = -2.09193975069829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13755.984   -13755.984   -13897.707   -13897.707    274.17222    274.17222    47104.126    47104.126    1460.8093    1460.8093 
   22000   -13761.489   -13761.489   -13900.723   -13900.723    269.35786    269.35786    47154.844    47154.844   -361.54869   -361.54869 
Loop time of 64.0299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.786 hours/ns, 15.618 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.516     | 63.516     | 63.516     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037872   | 0.037872   | 0.037872   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33703    | 0.33703    | 0.33703    |   0.0 |  0.53
Other   |            | 0.1394     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  533776 ave 533776 max 533776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533776
Ave neighs/atom = 133.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.920337404862, Press = 2.11285136495071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13761.489   -13761.489   -13900.723   -13900.723    269.35786    269.35786    47154.844    47154.844   -361.54869   -361.54869 
   23000   -13754.889   -13754.889   -13898.133   -13898.133    277.11575    277.11575    47146.632    47146.632    287.49653    287.49653 
Loop time of 59.1218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.461 ns/day, 16.423 hours/ns, 16.914 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.625     | 58.625     | 58.625     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14022    | 0.14022    | 0.14022    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27678    | 0.27678    | 0.27678    |   0.0 |  0.47
Other   |            | 0.07925    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533872 ave 533872 max 533872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533872
Ave neighs/atom = 133.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.984659009159, Press = 0.434288851600768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13754.889   -13754.889   -13898.133   -13898.133    277.11575    277.11575    47146.632    47146.632    287.49653    287.49653 
   24000   -13762.179   -13762.179   -13902.535   -13902.535    271.52934    271.52934    47150.229    47150.229     -496.703     -496.703 
Loop time of 56.5547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.528 ns/day, 15.710 hours/ns, 17.682 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.171     | 56.171     | 56.171     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0883     | 0.0883     | 0.0883     |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27636    | 0.27636    | 0.27636    |   0.0 |  0.49
Other   |            | 0.01927    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533912 ave 533912 max 533912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533912
Ave neighs/atom = 133.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.068519078072, Press = 1.96058272507783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13762.179   -13762.179   -13902.535   -13902.535    271.52934    271.52934    47150.229    47150.229     -496.703     -496.703 
   25000   -13755.895   -13755.895   -13899.004   -13899.004    276.85368    276.85368    47115.283    47115.283    1018.9617    1018.9617 
Loop time of 55.2588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.350 hours/ns, 18.097 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    | 54.612     | 54.612     | 54.612     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13927    | 0.13927    | 0.13927    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39766    | 0.39766    | 0.39766    |   0.0 |  0.72
Other   |            | 0.1096     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  533876 ave 533876 max 533876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533876
Ave neighs/atom = 133.469
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.112656664861, Press = -0.338016810717749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13755.895   -13755.895   -13899.004   -13899.004    276.85368    276.85368    47115.283    47115.283    1018.9617    1018.9617 
   26000   -13758.853   -13758.853   -13900.845   -13900.845    274.69286    274.69286    47251.969    47251.969   -3079.8201   -3079.8201 
Loop time of 52.2227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.654 ns/day, 14.506 hours/ns, 19.149 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    | 51.888     | 51.888     | 51.888     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058708   | 0.058708   | 0.058708   |   0.0 |  0.11
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25657    | 0.25657    | 0.25657    |   0.0 |  0.49
Other   |            | 0.01931    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  533856 ave 533856 max 533856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533856
Ave neighs/atom = 133.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.137402974359, Press = 3.1738682313488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13758.853   -13758.853   -13900.845   -13900.845    274.69286    274.69286    47251.969    47251.969   -3079.8201   -3079.8201 
   27000   -13764.255   -13764.255   -13902.186   -13902.186    266.83702    266.83702    47072.594    47072.594    1689.4669    1689.4669 
Loop time of 59.2292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.459 ns/day, 16.453 hours/ns, 16.884 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.767     | 58.767     | 58.767     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077848   | 0.077848   | 0.077848   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3254     | 0.3254     | 0.3254     |   0.0 |  0.55
Other   |            | 0.05909    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533460 ave 533460 max 533460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533460
Ave neighs/atom = 133.365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.114089476516, Press = -0.511830507339194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13764.255   -13764.255   -13902.186   -13902.186    266.83702    266.83702    47072.594    47072.594    1689.4669    1689.4669 
   28000   -13758.928   -13758.928   -13900.502   -13900.502    273.88371    273.88371    47175.895    47175.895    -923.0195    -923.0195 
Loop time of 58.0356 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.489 ns/day, 16.121 hours/ns, 17.231 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.653     | 57.653     | 57.653     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097805   | 0.097805   | 0.097805   |   0.0 |  0.17
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.24532    | 0.24532    | 0.24532    |   0.0 |  0.42
Other   |            | 0.03923    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533996 ave 533996 max 533996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533996
Ave neighs/atom = 133.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.047471063212, Press = 0.788432948725254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13758.928   -13758.928   -13900.502   -13900.502    273.88371    273.88371    47175.895    47175.895    -923.0195    -923.0195 
   29000   -13764.256   -13764.256   -13902.627   -13902.627    267.68929    267.68929    47082.463    47082.463    1365.4178    1365.4178 
Loop time of 58.4951 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.477 ns/day, 16.249 hours/ns, 17.095 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    | 57.963     | 57.963     | 57.963     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15787    | 0.15787    | 0.15787    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33546    | 0.33546    | 0.33546    |   0.0 |  0.57
Other   |            | 0.03902    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  533742 ave 533742 max 533742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533742
Ave neighs/atom = 133.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.003535191511, Press = 1.02233842005692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13764.256   -13764.256   -13902.627   -13902.627    267.68929    267.68929    47082.463    47082.463    1365.4178    1365.4178 
   30000   -13758.961   -13758.961   -13899.054   -13899.054    271.02072    271.02072    47171.692    47171.692   -638.61308   -638.61308 
Loop time of 57.7855 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.495 ns/day, 16.052 hours/ns, 17.305 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.272     | 57.272     | 57.272     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098003   | 0.098003   | 0.098003   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35632    | 0.35632    | 0.35632    |   0.0 |  0.62
Other   |            | 0.05934    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  534072 ave 534072 max 534072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534072
Ave neighs/atom = 133.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.981392652299, Press = 0.249235136464865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13758.961   -13758.961   -13899.054   -13899.054    271.02072    271.02072    47171.692    47171.692   -638.61308   -638.61308 
   31000   -13759.172   -13759.172   -13900.017   -13900.017    272.47388    272.47388    47090.319    47090.319    1506.8405    1506.8405 
Loop time of 55.8918 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.525 hours/ns, 17.892 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.578     | 55.578     | 55.578     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057869   | 0.057869   | 0.057869   |   0.0 |  0.10
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.23623    | 0.23623    | 0.23623    |   0.0 |  0.42
Other   |            | 0.01924    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533680 ave 533680 max 533680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533680
Ave neighs/atom = 133.42
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.044396217956, Press = 1.81880732445533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13759.172   -13759.172   -13900.017   -13900.017    272.47388    272.47388    47090.319    47090.319    1506.8405    1506.8405 
   32000   -13758.334   -13758.334   -13900.647   -13900.647    275.31436    275.31436    47217.248    47217.248   -2076.1001   -2076.1001 
Loop time of 56.4601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.683 hours/ns, 17.712 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.987     | 55.987     | 55.987     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07747    | 0.07747    | 0.07747    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35603    | 0.35603    | 0.35603    |   0.0 |  0.63
Other   |            | 0.03917    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  533852 ave 533852 max 533852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533852
Ave neighs/atom = 133.463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47141.1686094186

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0