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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.128871455788613*${_u_distance}
variable latticeconst_converted equal 4.128871455788613*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.12887145578861
Lattice spacing in x,y,z = 4.12887 4.12887 4.12887
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.2887 41.2887 41.2887)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000347853 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 70387.264381338    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*1*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 70387.264381338*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 70387.264381338 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.2
  ghost atom cutoff = 9.2
  binsize = 4.6, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14694.703   -14694.703   -14856.574   -14856.574       313.15       313.15    70387.264    70387.264    2456.3904    2456.3904 
    1000   -14518.518   -14518.518   -14681.681   -14681.681     315.6496     315.6496    71419.378    71419.378   -1012.6993   -1012.6993 
Loop time of 71.8179 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.949 hours/ns, 13.924 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.088     | 71.088     | 71.088     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17351    | 0.17351    | 0.17351    |   0.0 |  0.24
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.53506    | 0.53506    | 0.53506    |   0.0 |  0.75
Other   |            | 0.02108    |            |       |  0.03

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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 
    1000   -14518.518   -14518.518   -14681.681   -14681.681     315.6496     315.6496    71419.378    71419.378   -1012.6993   -1012.6993 
    2000   -14531.962   -14531.962   -14695.043   -14695.043    315.49177    315.49177    71319.133    71319.133   -290.05184   -290.05184 
Loop time of 71.9121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.201 ns/day, 19.976 hours/ns, 13.906 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.141     | 71.141     | 71.141     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18237    | 0.18237    | 0.18237    |   0.0 |  0.25
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.48685    | 0.48685    | 0.48685    |   0.0 |  0.68
Other   |            | 0.1018     |            |       |  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:  733010 ave 733010 max 733010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733010
Ave neighs/atom = 183.252
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   -14531.962   -14531.962   -14695.043   -14695.043    315.49177    315.49177    71319.133    71319.133   -290.05184   -290.05184 
    3000   -14526.392   -14526.392   -14689.875   -14689.875    316.26835    316.26835    71286.872    71286.872    536.78756    536.78756 
Loop time of 72.4158 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.115 hours/ns, 13.809 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    | 71.837     | 71.837     | 71.837     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10605    | 0.10605    | 0.10605    |   0.0 |  0.15
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.40825    | 0.40825    | 0.40825    |   0.0 |  0.56
Other   |            | 0.06454    |            |       |  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:  733094 ave 733094 max 733094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733094
Ave neighs/atom = 183.274
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   -14526.392   -14526.392   -14689.875   -14689.875    316.26835    316.26835    71286.872    71286.872    536.78756    536.78756 
    4000   -14527.149   -14527.149   -14688.267   -14688.267    311.69331    311.69331    71341.291    71341.291   -227.67322   -227.67322 
Loop time of 71.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.835 hours/ns, 14.005 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.698     | 70.698     | 70.698     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14404    | 0.14404    | 0.14404    |   0.0 |  0.20
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.49203    | 0.49203    | 0.49203    |   0.0 |  0.69
Other   |            | 0.07081    |            |       |  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:  733878 ave 733878 max 733878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733878
Ave neighs/atom = 183.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -14527.149   -14527.149   -14688.267   -14688.267    311.69331    311.69331    71341.291    71341.291   -227.67322   -227.67322 
    5000   -14528.922   -14528.922   -14689.287   -14689.287     310.2361     310.2361    71365.568    71365.568   -644.68322   -644.68322 
Loop time of 71.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.23      | 70.23      | 70.23      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11975    | 0.11975    | 0.11975    |   0.0 |  0.17
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.68808    | 0.68808    | 0.68808    |   0.0 |  0.97
Other   |            | 0.07861    |            |       |  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:  733364 ave 733364 max 733364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733364
Ave neighs/atom = 183.341
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.72079081217, Press = 240.553668603076
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   -14528.922   -14528.922   -14689.287   -14689.287     310.2361     310.2361    71365.568    71365.568   -644.68322   -644.68322 
    6000   -14524.377   -14524.377   -14689.963   -14689.963    320.33582    320.33582    71295.031    71295.031    437.88839    437.88839 
Loop time of 70.3676 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.228 ns/day, 19.547 hours/ns, 14.211 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.818     | 69.818     | 69.818     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13421    | 0.13421    | 0.13421    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3441     | 0.3441     | 0.3441     |   0.0 |  0.49
Other   |            | 0.07153    |            |       |  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:  732982 ave 732982 max 732982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732982
Ave neighs/atom = 183.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.648431224678, Press = 29.1088789507609
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   -14524.377   -14524.377   -14689.963   -14689.963    320.33582    320.33582    71295.031    71295.031    437.88839    437.88839 
    7000   -14531.144   -14531.144    -14689.93    -14689.93    307.18215    307.18215    71268.399    71268.399    709.81847    709.81847 
Loop time of 64.4781 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.911 hours/ns, 15.509 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.897     | 63.897     | 63.897     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13435    | 0.13435    | 0.13435    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39453    | 0.39453    | 0.39453    |   0.0 |  0.61
Other   |            | 0.05184    |            |       |  0.08

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:  733836 ave 733836 max 733836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733836
Ave neighs/atom = 183.459
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.044668118349, Press = -7.83419063464367
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   -14531.144   -14531.144    -14689.93    -14689.93    307.18215    307.18215    71268.399    71268.399    709.81847    709.81847 
    8000   -14524.007   -14524.007   -14685.905   -14685.905    313.20419    313.20419    71445.684    71445.684   -1639.2396   -1639.2396 
Loop time of 62.0785 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.244 hours/ns, 16.109 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.514     | 61.514     | 61.514     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1354     | 0.1354     | 0.1354     |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38738    | 0.38738    | 0.38738    |   0.0 |  0.62
Other   |            | 0.04162    |            |       |  0.07

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:  733894 ave 733894 max 733894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733894
Ave neighs/atom = 183.474
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.242809692878, Press = 4.96702515489936
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   -14524.007   -14524.007   -14685.905   -14685.905    313.20419    313.20419    71445.684    71445.684   -1639.2396   -1639.2396 
    9000   -14532.351   -14532.351   -14688.233   -14688.233    301.56376    301.56376    71264.693    71264.693    839.34564    839.34564 
Loop time of 60.0021 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.667 hours/ns, 16.666 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.359     | 59.359     | 59.359     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094314   | 0.094314   | 0.094314   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48674    | 0.48674    | 0.48674    |   0.0 |  0.81
Other   |            | 0.06179    |            |       |  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:  732508 ave 732508 max 732508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732508
Ave neighs/atom = 183.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.425376805862, Press = 10.3594733297834
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   -14532.351   -14532.351   -14688.233   -14688.233    301.56376    301.56376    71264.693    71264.693    839.34564    839.34564 
   10000   -14525.607   -14525.607   -14689.268   -14689.268    316.61332    316.61332    71293.362    71293.362    451.17353    451.17353 
Loop time of 70.2064 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.231 ns/day, 19.502 hours/ns, 14.244 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    | 69.615     | 69.615     | 69.615     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17363    | 0.17363    | 0.17363    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37655    | 0.37655    | 0.37655    |   0.0 |  0.54
Other   |            | 0.0415     |            |       |  0.06

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:  733926 ave 733926 max 733926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733926
Ave neighs/atom = 183.482
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.926425411799, Press = -1.10287708299965
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   -14525.607   -14525.607   -14689.268   -14689.268    316.61332    316.61332    71293.362    71293.362    451.17353    451.17353 
   11000   -14529.653   -14529.653   -14690.378   -14690.378    310.93379    310.93379    71374.467    71374.467   -819.79039   -819.79039 
Loop time of 64.7707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.992 hours/ns, 15.439 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.163     | 64.163     | 64.163     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13423    | 0.13423    | 0.13423    |   0.0 |  0.21
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.43218    | 0.43218    | 0.43218    |   0.0 |  0.67
Other   |            | 0.04161    |            |       |  0.06

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:  733920 ave 733920 max 733920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733920
Ave neighs/atom = 183.48
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 = 312.948795069831, Press = 1.85657672775118
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   -14529.653   -14529.653   -14690.378   -14690.378    310.93379    310.93379    71374.467    71374.467   -819.79039   -819.79039 
   12000   -14522.649   -14522.649   -14685.146   -14685.146    314.36207    314.36207     71314.77     71314.77    350.60959    350.60959 
Loop time of 63.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.501 hours/ns, 15.872 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.454     | 62.454     | 62.454     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21482    | 0.21482    | 0.21482    |   0.0 |  0.34
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.31383    | 0.31383    | 0.31383    |   0.0 |  0.50
Other   |            | 0.02197    |            |       |  0.03

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:  733164 ave 733164 max 733164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733164
Ave neighs/atom = 183.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.084788043722, Press = 4.05040317369069
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   -14522.649   -14522.649   -14685.146   -14685.146    314.36207    314.36207     71314.77     71314.77    350.60959    350.60959 
   13000   -14528.456   -14528.456   -14690.028   -14690.028     312.5713     312.5713    71288.465    71288.465    410.43937    410.43937 
Loop time of 73.3547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.376 hours/ns, 13.632 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.551     | 72.551     | 72.551     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24583    | 0.24583    | 0.24583    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49499    | 0.49499    | 0.49499    |   0.0 |  0.67
Other   |            | 0.06245    |            |       |  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:  733626 ave 733626 max 733626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733626
Ave neighs/atom = 183.406
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.183032957696, Press = 1.82615476578655
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   -14528.456   -14528.456   -14690.028   -14690.028     312.5713     312.5713    71288.465    71288.465    410.43937    410.43937 
   14000   -14524.563   -14524.563   -14688.972   -14688.972    318.05979    318.05979    71330.631    71330.631   -42.558862   -42.558862 
Loop time of 72.0082 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 20.002 hours/ns, 13.887 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.312     | 71.312     | 71.312     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11517    | 0.11517    | 0.11517    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51937    | 0.51937    | 0.51937    |   0.0 |  0.72
Other   |            | 0.06206    |            |       |  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:  734094 ave 734094 max 734094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734094
Ave neighs/atom = 183.524
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.384263355412, Press = 0.724732319374777
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   -14524.563   -14524.563   -14688.972   -14688.972    318.05979    318.05979    71330.631    71330.631   -42.558862   -42.558862 
   15000   -14527.611   -14527.611   -14688.959   -14688.959    312.13844    312.13844    71351.385    71351.385   -329.42509   -329.42509 
Loop time of 72.9799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.184 ns/day, 20.272 hours/ns, 13.702 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.17      | 72.17      | 72.17      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20474    | 0.20474    | 0.20474    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.56328    | 0.56328    | 0.56328    |   0.0 |  0.77
Other   |            | 0.04207    |            |       |  0.06

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:  733704 ave 733704 max 733704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733704
Ave neighs/atom = 183.426
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.41019624223, Press = 1.09850243535389
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   -14527.611   -14527.611   -14688.959   -14688.959    312.13844    312.13844    71351.385    71351.385   -329.42509   -329.42509 
   16000   -14521.693   -14521.693   -14684.881   -14684.881    315.69797    315.69797    71339.769    71339.769    44.442846    44.442846 
Loop time of 69.5463 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.318 hours/ns, 14.379 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.936     | 68.936     | 68.936     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13538    | 0.13538    | 0.13538    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4123     | 0.4123     | 0.4123     |   0.0 |  0.59
Other   |            | 0.06271    |            |       |  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:  733032 ave 733032 max 733032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733032
Ave neighs/atom = 183.258
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.452586647669, Press = 1.74655532052524
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   -14521.693   -14521.693   -14684.881   -14684.881    315.69797    315.69797    71339.769    71339.769    44.442846    44.442846 
   17000   -14530.097   -14530.097    -14691.82    -14691.82    312.86553    312.86553    71302.159    71302.159    169.26518    169.26518 
Loop time of 64.0831 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.801 hours/ns, 15.605 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    | 63.467     | 63.467     | 63.467     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.19
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43252    | 0.43252    | 0.43252    |   0.0 |  0.67
Other   |            | 0.06216    |            |       |  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:  733492 ave 733492 max 733492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733492
Ave neighs/atom = 183.373
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.519377515531, Press = 2.27267701330502
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   -14530.097   -14530.097    -14691.82    -14691.82    312.86553    312.86553    71302.159    71302.159    169.26518    169.26518 
   18000   -14524.851   -14524.851   -14684.559   -14684.559    308.96571    308.96571    71272.629    71272.629    1034.1543    1034.1543 
Loop time of 65.3824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.162 hours/ns, 15.295 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.822     | 64.822     | 64.822     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11547    | 0.11547    | 0.11547    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4033     | 0.4033     | 0.4033     |   0.0 |  0.62
Other   |            | 0.04191    |            |       |  0.06

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:  733548 ave 733548 max 733548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733548
Ave neighs/atom = 183.387
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.495045237214, Press = 0.765369210530242
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   -14524.851   -14524.851   -14684.559   -14684.559    308.96571    308.96571    71272.629    71272.629    1034.1543    1034.1543 
   19000   -14529.579   -14529.579   -14689.905   -14689.905     310.1625     310.1625    71417.854    71417.854   -1459.4098   -1459.4098 
Loop time of 60.3195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.432 ns/day, 16.755 hours/ns, 16.578 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.813     | 59.813     | 59.813     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094974   | 0.094974   | 0.094974   |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34927    | 0.34927    | 0.34927    |   0.0 |  0.58
Other   |            | 0.06191    |            |       |  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:  734094 ave 734094 max 734094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734094
Ave neighs/atom = 183.524
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.312799654709, Press = -0.846383265568414
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   -14529.579   -14529.579   -14689.905   -14689.905     310.1625     310.1625    71417.854    71417.854   -1459.4098   -1459.4098 
   20000   -14526.006   -14526.006   -14690.063   -14690.063    317.37834    317.37834    71322.953    71322.953   -4.6228951   -4.6228951 
Loop time of 57.4552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.960 hours/ns, 17.405 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.047     | 57.047     | 57.047     |   0.0 | 99.29
Neigh   | 0.038591   | 0.038591   | 0.038591   |   0.0 |  0.07
Comm    | 0.095688   | 0.095688   | 0.095688   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.252      | 0.252      | 0.252      |   0.0 |  0.44
Other   |            | 0.02159    |            |       |  0.04

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:  734198 ave 734198 max 734198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734198
Ave neighs/atom = 183.549
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 = 313.346657114607, Press = 3.87230533491894
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   -14526.006   -14526.006   -14690.063   -14690.063    317.37834    317.37834    71322.953    71322.953   -4.6228951   -4.6228951 
   21000   -14529.211   -14529.211   -14691.632   -14691.632    314.21481    314.21481    71258.613    71258.613    894.64088    894.64088 
Loop time of 56.9757 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.467     | 56.467     | 56.467     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094634   | 0.094634   | 0.094634   |   0.0 |  0.17
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.37232    | 0.37232    | 0.37232    |   0.0 |  0.65
Other   |            | 0.04215    |            |       |  0.07

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:  733502 ave 733502 max 733502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733502
Ave neighs/atom = 183.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.408096830209, Press = -0.00447567749735841
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   -14529.211   -14529.211   -14691.632   -14691.632    314.21481    314.21481    71258.613    71258.613    894.64088    894.64088 
   22000   -14522.922   -14522.922   -14686.855   -14686.855     317.1399     317.1399    71372.202    71372.202   -621.93531   -621.93531 
Loop time of 57.5743 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.501 ns/day, 15.993 hours/ns, 17.369 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.155     | 57.155     | 57.155     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11499    | 0.11499    | 0.11499    |   0.0 |  0.20
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.25253    | 0.25253    | 0.25253    |   0.0 |  0.44
Other   |            | 0.05186    |            |       |  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:  734074 ave 734074 max 734074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734074
Ave neighs/atom = 183.518
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 = 313.480141360595, Press = 0.32028905113802
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   -14522.922   -14522.922   -14686.855   -14686.855     317.1399     317.1399    71372.202    71372.202   -621.93531   -621.93531 
   23000   -14529.788   -14529.788   -14691.032   -14691.032    311.93749    311.93749    71320.618    71320.618   -34.115985   -34.115985 
Loop time of 55.9817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.543 ns/day, 15.550 hours/ns, 17.863 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.513     | 55.513     | 55.513     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094483   | 0.094483   | 0.094483   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35246    | 0.35246    | 0.35246    |   0.0 |  0.63
Other   |            | 0.02189    |            |       |  0.04

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:  733290 ave 733290 max 733290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733290
Ave neighs/atom = 183.322
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.53133522604, Press = 2.05193995337708
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 
   23000   -14529.788   -14529.788   -14691.032   -14691.032    311.93749    311.93749    71320.618    71320.618   -34.115985   -34.115985 
   24000   -14522.806   -14522.806   -14687.813   -14687.813    319.21794    319.21794    71265.894    71265.894    991.24251    991.24251 
Loop time of 53.6274 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.611 ns/day, 14.897 hours/ns, 18.647 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.228     | 53.228     | 53.228     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075728   | 0.075728   | 0.075728   |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28088    | 0.28088    | 0.28088    |   0.0 |  0.52
Other   |            | 0.04229    |            |       |  0.08

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:  733450 ave 733450 max 733450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733450
Ave neighs/atom = 183.363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.58769935181, Press = 0.0671067443013349
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 
   24000   -14522.806   -14522.806   -14687.813   -14687.813    319.21794    319.21794    71265.894    71265.894    991.24251    991.24251 
   25000   -14530.097   -14530.097   -14691.827   -14691.827    312.87833    312.87833    71413.402    71413.402   -1460.0572   -1460.0572 
Loop time of 54.1683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.595 ns/day, 15.047 hours/ns, 18.461 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    | 53.621     | 53.621     | 53.621     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11572    | 0.11572    | 0.11572    |   0.0 |  0.21
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.37032    | 0.37032    | 0.37032    |   0.0 |  0.68
Other   |            | 0.0617     |            |       |  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:  733982 ave 733982 max 733982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733982
Ave neighs/atom = 183.495
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 = 313.637134445185, Press = -1.64543993267031
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 
   25000   -14530.097   -14530.097   -14691.827   -14691.827    312.87833    312.87833    71413.402    71413.402   -1460.0572   -1460.0572 
   26000   -14522.894   -14522.894   -14685.443   -14685.443    314.46192    314.46192    71378.956    71378.956   -488.42528   -488.42528 
Loop time of 59.1874 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.460 ns/day, 16.441 hours/ns, 16.895 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.599     | 58.599     | 58.599     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17453    | 0.17453    | 0.17453    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39236    | 0.39236    | 0.39236    |   0.0 |  0.66
Other   |            | 0.02185    |            |       |  0.04

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:  732616 ave 732616 max 732616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732616
Ave neighs/atom = 183.154
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.675980167423, Press = 1.63167568750845
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 
   26000   -14522.894   -14522.894   -14685.443   -14685.443    314.46192    314.46192    71378.956    71378.956   -488.42528   -488.42528 
   27000   -14525.378   -14525.378   -14688.473   -14688.473    315.51737    315.51737    71287.326    71287.326    563.31315    563.31315 
Loop time of 67.3704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.714 hours/ns, 14.843 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.774     | 66.774     | 66.774     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12397    | 0.12397    | 0.12397    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41049    | 0.41049    | 0.41049    |   0.0 |  0.61
Other   |            | 0.06146    |            |       |  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:  733136 ave 733136 max 733136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733136
Ave neighs/atom = 183.284
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.652443409542, Press = 1.32904858785291
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 
   27000   -14525.378   -14525.378   -14688.473   -14688.473    315.51737    315.51737    71287.326    71287.326    563.31315    563.31315 
   28000   -14533.503   -14533.503   -14694.333   -14694.333    311.13602    311.13602    71301.678    71301.678   -5.4309252   -5.4309252 
Loop time of 62.1376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.390 ns/day, 17.260 hours/ns, 16.093 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.557     | 61.557     | 61.557     |   0.0 | 99.07
Neigh   | 0.059815   | 0.059815   | 0.059815   |   0.0 |  0.10
Comm    | 0.094055   | 0.094055   | 0.094055   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35588    | 0.35588    | 0.35588    |   0.0 |  0.57
Other   |            | 0.07096    |            |       |  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:  733726 ave 733726 max 733726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733726
Ave neighs/atom = 183.431
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 = 313.581414019175, Press = -0.181129105319252
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 
   28000   -14533.503   -14533.503   -14694.333   -14694.333    311.13602    311.13602    71301.678    71301.678   -5.4309252   -5.4309252 
   29000   -14525.238   -14525.238   -14689.088   -14689.088    316.97969    316.97969    71355.916    71355.916   -413.72196   -413.72196 
Loop time of 72.7263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.202 hours/ns, 13.750 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.056     | 72.056     | 72.056     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18362    | 0.18362    | 0.18362    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40595    | 0.40595    | 0.40595    |   0.0 |  0.56
Other   |            | 0.08106    |            |       |  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:  733732 ave 733732 max 733732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733732
Ave neighs/atom = 183.433
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.541707194413, Press = 0.23498161930271
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 
   29000   -14525.238   -14525.238   -14689.088   -14689.088    316.97969    316.97969    71355.916    71355.916   -413.72196   -413.72196 
   30000   -14532.792   -14532.792   -14694.004   -14694.004    311.87675    311.87675    71342.451    71342.451   -545.48021   -545.48021 
Loop time of 66.3261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.303 ns/day, 18.424 hours/ns, 15.077 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.797     | 65.797     | 65.797     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32635    | 0.32635    | 0.32635    |   0.0 |  0.49
Other   |            | 0.04935    |            |       |  0.07

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:  733364 ave 733364 max 733364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733364
Ave neighs/atom = 183.341
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.47580310669, Press = 0.781341423813578
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 
   30000   -14532.792   -14532.792   -14694.004   -14694.004    311.87675    311.87675    71342.451    71342.451   -545.48021   -545.48021 
   31000   -14525.555   -14525.555   -14687.472   -14687.472    313.24015    313.24015     71240.46     71240.46    1362.4959    1362.4959 
Loop time of 64.4339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.898 hours/ns, 15.520 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.846     | 63.846     | 63.846     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15259    | 0.15259    | 0.15259    |   0.0 |  0.24
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.4147     | 0.4147     | 0.4147     |   0.0 |  0.64
Other   |            | 0.02075    |            |       |  0.03

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:  733096 ave 733096 max 733096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733096
Ave neighs/atom = 183.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.438736588453, Press = 0.859421767407993
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 
   31000   -14525.555   -14525.555   -14687.472   -14687.472    313.24015    313.24015     71240.46     71240.46    1362.4959    1362.4959 
   32000    -14526.19    -14526.19   -14688.842   -14688.842    314.66005    314.66005    71353.763    71353.763   -434.16146   -434.16146 
Loop time of 60.4259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.785 hours/ns, 16.549 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.784     | 59.784     | 59.784     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15354    | 0.15354    | 0.15354    |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40684    | 0.40684    | 0.40684    |   0.0 |  0.67
Other   |            | 0.08117    |            |       |  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:  734378 ave 734378 max 734378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734378
Ave neighs/atom = 183.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.394907668657, Press = -0.714200182914408
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 
   32000    -14526.19    -14526.19   -14688.842   -14688.842    314.66005    314.66005    71353.763    71353.763   -434.16146   -434.16146 
   33000    -14532.22    -14532.22   -14690.933   -14690.933    307.04121    307.04121    71393.781    71393.781   -1190.8009   -1190.8009 
Loop time of 56.2166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.616 hours/ns, 17.788 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.617     | 55.617     | 55.617     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14303    | 0.14303    | 0.14303    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41553    | 0.41553    | 0.41553    |   0.0 |  0.74
Other   |            | 0.04141    |            |       |  0.07

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:  733248 ave 733248 max 733248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733248
Ave neighs/atom = 183.312
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.322369485507, Press = 1.15190832676481
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 
   33000    -14532.22    -14532.22   -14690.933   -14690.933    307.04121    307.04121    71393.781    71393.781   -1190.8009   -1190.8009 
   34000   -14524.527   -14524.527   -14688.257   -14688.257    316.74859    316.74859     71246.33     71246.33    1229.3356    1229.3356 
Loop time of 53.3404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.620 ns/day, 14.817 hours/ns, 18.748 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.851     | 52.851     | 52.851     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30496    | 0.30496    | 0.30496    |   0.0 |  0.57
Other   |            | 0.06104    |            |       |  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:  732820 ave 732820 max 732820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732820
Ave neighs/atom = 183.205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.278930528386, Press = 1.5350853833091
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 
   34000   -14524.527   -14524.527   -14688.257   -14688.257    316.74859    316.74859     71246.33     71246.33    1229.3356    1229.3356 
   35000   -14527.905   -14527.905    -14688.97    -14688.97    311.59072    311.59072    71281.831    71281.831    626.52211    626.52211 
Loop time of 58.4036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.479 ns/day, 16.223 hours/ns, 17.122 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.888     | 57.888     | 57.888     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092481   | 0.092481   | 0.092481   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36224    | 0.36224    | 0.36224    |   0.0 |  0.62
Other   |            | 0.06089    |            |       |  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:  734350 ave 734350 max 734350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734350
Ave neighs/atom = 183.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.28503673644, Press = -0.232477696458279
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 
   35000   -14527.905   -14527.905    -14688.97    -14688.97    311.59072    311.59072    71281.831    71281.831    626.52211    626.52211 
   36000   -14526.224   -14526.224   -14688.336   -14688.336    313.61615    313.61615    71362.753    71362.753   -509.50627   -509.50627 
Loop time of 64.3039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.862 hours/ns, 15.551 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.829     | 63.829     | 63.829     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092415   | 0.092415   | 0.092415   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3216     | 0.3216     | 0.3216     |   0.0 |  0.50
Other   |            | 0.06064    |            |       |  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:  733782 ave 733782 max 733782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733782
Ave neighs/atom = 183.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.350646319035, Press = 0.111027635322676
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 
   36000   -14526.224   -14526.224   -14688.336   -14688.336    313.61615    313.61615    71362.753    71362.753   -509.50627   -509.50627 
   37000    -14527.87    -14527.87   -14691.091   -14691.091    315.76218    315.76218    71311.558    71311.558    96.493026    96.493026 
Loop time of 58.3281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.202 hours/ns, 17.144 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.805     | 57.805     | 57.805     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11152    | 0.11152    | 0.11152    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35072    | 0.35072    | 0.35072    |   0.0 |  0.60
Other   |            | 0.0607     |            |       |  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:  733198 ave 733198 max 733198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733198
Ave neighs/atom = 183.299
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.328743186805, Press = 0.970002050912208
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 
   37000    -14527.87    -14527.87   -14691.091   -14691.091    315.76218    315.76218    71311.558    71311.558    96.493026    96.493026 
   38000   -14524.883   -14524.883   -14686.479   -14686.479    312.61853    312.61853    71283.686    71283.686     741.4246     741.4246 
Loop time of 63.5031 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.640 hours/ns, 15.747 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    | 62.983     | 62.983     | 62.983     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07061    | 0.07061    | 0.07061    |   0.0 |  0.11
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34863    | 0.34863    | 0.34863    |   0.0 |  0.55
Other   |            | 0.1004     |            |       |  0.16

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:  733308 ave 733308 max 733308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733308
Ave neighs/atom = 183.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
71323.583744277

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0