# 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 3.9211406409740452*${_u_distance}
variable latticeconst_converted equal 3.9211406409740452*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92114064097405
Lattice spacing in x,y,z = 3.92114 3.92114 3.92114
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2114 39.2114 39.2114)
  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 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60288.8859383621    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.8859383621/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.8859383621/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60288.8859383621/(1*1*${_u_distance})
variable      V0_metal equal 60288.8859383621/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60288.8859383621*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60288.8859383621 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -20622.237   -20622.237   -20794.446   -20794.446       333.15       333.15    60288.886    60288.886    3050.9426    3050.9426 
    1000   -20443.456   -20443.456    -20625.05    -20625.05    351.30522    351.30522    60294.103    60294.103    3823.8761    3823.8761 
Loop time of 48.1154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.796 ns/day, 13.365 hours/ns, 20.783 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.79      | 47.79      | 47.79      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073886   | 0.073886   | 0.073886   |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.2299     | 0.2299     | 0.2299     |   0.0 |  0.48
Other   |            | 0.02142    |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -20443.456   -20443.456    -20625.05    -20625.05    351.30522    351.30522    60294.103    60294.103    3823.8761    3823.8761 
    2000   -20452.178   -20452.178   -20624.169   -20624.169    332.72872    332.72872    60349.624    60349.624    772.89217    772.89217 
Loop time of 57.6602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.498 ns/day, 16.017 hours/ns, 17.343 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    | 57.227     | 57.227     | 57.227     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093364   | 0.093364   | 0.093364   |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29845    | 0.29845    | 0.29845    |   0.0 |  0.52
Other   |            | 0.0413     |            |       |  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:  800394 ave 800394 max 800394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800394
Ave neighs/atom = 200.099
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -20452.178   -20452.178   -20624.169   -20624.169    332.72872    332.72872    60349.624    60349.624    772.89217    772.89217 
    3000   -20452.457   -20452.457   -20627.968   -20627.968    339.53653    339.53653    60368.296    60368.296   -382.25052   -382.25052 
Loop time of 66.6884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.296 ns/day, 18.525 hours/ns, 14.995 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.121     | 66.121     | 66.121     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073327   | 0.073327   | 0.073327   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45326    | 0.45326    | 0.45326    |   0.0 |  0.68
Other   |            | 0.0409     |            |       |  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:  800310 ave 800310 max 800310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800310
Ave neighs/atom = 200.077
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -20452.457   -20452.457   -20627.968   -20627.968    339.53653    339.53653    60368.296    60368.296   -382.25052   -382.25052 
    4000   -20448.538   -20448.538   -20630.654   -20630.654    352.31599    352.31599    60380.654    60380.654   -1402.5557   -1402.5557 
Loop time of 65.5432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.206 hours/ns, 15.257 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    | 64.923     | 64.923     | 64.923     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10261    | 0.10261    | 0.10261    |   0.0 |  0.16
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.45622    | 0.45622    | 0.45622    |   0.0 |  0.70
Other   |            | 0.06116    |            |       |  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:  800322 ave 800322 max 800322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800322
Ave neighs/atom = 200.081
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -20448.538   -20448.538   -20630.654   -20630.654    352.31599    352.31599    60380.654    60380.654   -1402.5557   -1402.5557 
    5000   -20452.561   -20452.561   -20621.044   -20621.044    325.94218    325.94218    60351.356    60351.356    552.64354    552.64354 
Loop time of 71.7755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.938 hours/ns, 13.932 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.103     | 71.103     | 71.103     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1327     | 0.1327     | 0.1327     |   0.0 |  0.18
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.47852    | 0.47852    | 0.47852    |   0.0 |  0.67
Other   |            | 0.06096    |            |       |  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:  800298 ave 800298 max 800298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800298
Ave neighs/atom = 200.075
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 = 329.913261036727, Press = -22.181368387623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -20452.561   -20452.561   -20621.044   -20621.044    325.94218    325.94218    60351.356    60351.356    552.64354    552.64354 
    6000   -20451.078   -20451.078   -20623.679   -20623.679    333.90855    333.90855    60355.147    60355.147    120.76619    120.76619 
Loop time of 65.3982 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.166 hours/ns, 15.291 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.824     | 64.824     | 64.824     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092808   | 0.092808   | 0.092808   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39066    | 0.39066    | 0.39066    |   0.0 |  0.60
Other   |            | 0.09069    |            |       |  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:  800280 ave 800280 max 800280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800280
Ave neighs/atom = 200.07
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.64583412034, Press = -36.2419906403576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -20451.078   -20451.078   -20623.679   -20623.679    333.90855    333.90855    60355.147    60355.147    120.76619    120.76619 
    7000   -20449.996   -20449.996   -20618.068   -20618.068     325.1471     325.1471     60335.89     60335.89    1366.3014    1366.3014 
Loop time of 65.7564 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.266 hours/ns, 15.208 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    | 65.383     | 65.383     | 65.383     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092543   | 0.092543   | 0.092543   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26009    | 0.26009    | 0.26009    |   0.0 |  0.40
Other   |            | 0.02078    |            |       |  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:  800308 ave 800308 max 800308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800308
Ave neighs/atom = 200.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.013751456638, Press = -33.8867160908389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -20449.996   -20449.996   -20618.068   -20618.068     325.1471     325.1471     60335.89     60335.89    1366.3014    1366.3014 
    8000   -20451.409   -20451.409   -20627.592   -20627.592    340.83711    340.83711    60358.655    60358.655    167.95259    167.95259 
Loop time of 66.9607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.600 hours/ns, 14.934 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.295     | 66.295     | 66.295     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092961   | 0.092961   | 0.092961   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49116    | 0.49116    | 0.49116    |   0.0 |  0.73
Other   |            | 0.08109    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800376 ave 800376 max 800376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800376
Ave neighs/atom = 200.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.967185463353, Press = -18.7057662049928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -20451.409   -20451.409   -20627.592   -20627.592    340.83711    340.83711    60358.655    60358.655    167.95259    167.95259 
    9000   -20454.951   -20454.951   -20625.143   -20625.143     329.2477     329.2477    60364.466    60364.466   -502.18094   -502.18094 
Loop time of 64.4917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.914 hours/ns, 15.506 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.982     | 63.982     | 63.982     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19334    | 0.19334    | 0.19334    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27567    | 0.27567    | 0.27567    |   0.0 |  0.43
Other   |            | 0.04094    |            |       |  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:  800288 ave 800288 max 800288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800288
Ave neighs/atom = 200.072
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.422125912629, Press = -18.677385314997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -20454.951   -20454.951   -20625.143   -20625.143     329.2477     329.2477    60364.466    60364.466   -502.18094   -502.18094 
   10000   -20450.157   -20450.157   -20627.189   -20627.189    342.48135    342.48135    60406.244    60406.244   -3106.7451   -3106.7451 
Loop time of 66.9728 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.604 hours/ns, 14.931 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.399     | 66.399     | 66.399     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13246    | 0.13246    | 0.13246    |   0.0 |  0.20
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.38032    | 0.38032    | 0.38032    |   0.0 |  0.57
Other   |            | 0.06084    |            |       |  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:  800332 ave 800332 max 800332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800332
Ave neighs/atom = 200.083
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.469644619428, Press = -21.7189425482195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -20450.157   -20450.157   -20627.189   -20627.189    342.48135    342.48135    60406.244    60406.244   -3106.7451   -3106.7451 
   11000   -20454.797   -20454.797   -20624.973   -20624.973    329.21598    329.21598    60371.308    60371.308   -1105.3422   -1105.3422 
Loop time of 66.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.352 hours/ns, 15.136 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    | 65.534     | 65.534     | 65.534     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18224    | 0.18224    | 0.18224    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32934    | 0.32934    | 0.32934    |   0.0 |  0.50
Other   |            | 0.02101    |            |       |  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:  800186 ave 800186 max 800186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800186
Ave neighs/atom = 200.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.218754115106, Press = -11.0922527886979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -20454.797   -20454.797   -20624.973   -20624.973    329.21598    329.21598    60371.308    60371.308   -1105.3422   -1105.3422 
   12000   -20452.792   -20452.792   -20626.567   -20626.567    336.18009    336.18009    60375.142    60375.142    -1364.491    -1364.491 
Loop time of 66.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 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    | 65.767     | 65.767     | 65.767     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092162   | 0.092162   | 0.092162   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32709    | 0.32709    | 0.32709    |   0.0 |  0.49
Other   |            | 0.04102    |            |       |  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:  800348 ave 800348 max 800348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800348
Ave neighs/atom = 200.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.437052341854, Press = -8.35411383405451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -20452.792   -20452.792   -20626.567   -20626.567    336.18009    336.18009    60375.142    60375.142    -1364.491    -1364.491 
   13000   -20452.588   -20452.588   -20622.059   -20622.059    327.85235    327.85235    60368.921    60368.921   -834.89032   -834.89032 
Loop time of 65.2917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.137 hours/ns, 15.316 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    | 64.752     | 64.752     | 64.752     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11253    | 0.11253    | 0.11253    |   0.0 |  0.17
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.36663    | 0.36663    | 0.36663    |   0.0 |  0.56
Other   |            | 0.0609     |            |       |  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:  800284 ave 800284 max 800284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800284
Ave neighs/atom = 200.071
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.477745873328, Press = -4.88157823606251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -20452.588   -20452.588   -20622.059   -20622.059    327.85235    327.85235    60368.921    60368.921   -834.89032   -834.89032 
   14000   -20448.539   -20448.539   -20622.879   -20622.879    337.27249    337.27249    60367.457    60367.457   -710.01529   -710.01529 
Loop time of 62.8876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.469 hours/ns, 15.901 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    | 62.182     | 62.182     | 62.182     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10258    | 0.10258    | 0.10258    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56184    | 0.56184    | 0.56184    |   0.0 |  0.89
Other   |            | 0.04088    |            |       |  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:  800330 ave 800330 max 800330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800330
Ave neighs/atom = 200.083
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.648289509121, Press = -8.15154560978954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -20448.539   -20448.539   -20622.879   -20622.879    337.27249    337.27249    60367.457    60367.457   -710.01529   -710.01529 
   15000   -20450.726   -20450.726   -20620.828   -20620.828     329.0728     329.0728    60370.329    60370.329   -1051.2022   -1051.2022 
Loop time of 64.1614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.823 hours/ns, 15.586 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.574     | 63.574     | 63.574     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13254    | 0.13254    | 0.13254    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39393    | 0.39393    | 0.39393    |   0.0 |  0.61
Other   |            | 0.06101    |            |       |  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:  800290 ave 800290 max 800290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800290
Ave neighs/atom = 200.072
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.575678183836, Press = -11.0263275696997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -20450.726   -20450.726   -20620.828   -20620.828     329.0728     329.0728    60370.329    60370.329   -1051.2022   -1051.2022 
   16000   -20457.866   -20457.866   -20623.048   -20623.048    319.55553    319.55553    60371.745    60371.745   -1256.3052   -1256.3052 
Loop time of 68.0818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.269 ns/day, 18.912 hours/ns, 14.688 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.517     | 67.517     | 67.517     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17311    | 0.17311    | 0.17311    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37092    | 0.37092    | 0.37092    |   0.0 |  0.54
Other   |            | 0.02112    |            |       |  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:  800278 ave 800278 max 800278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800278
Ave neighs/atom = 200.07
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.550181548607, Press = -8.20675680867816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -20457.866   -20457.866   -20623.048   -20623.048    319.55553    319.55553    60371.745    60371.745   -1256.3052   -1256.3052 
   17000   -20447.824   -20447.824   -20624.302   -20624.302    341.40976    341.40976    60395.202    60395.202   -2255.2014   -2255.2014 
Loop time of 72.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.254 hours/ns, 13.715 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.301     | 72.301     | 72.301     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092662   | 0.092662   | 0.092662   |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.38027    | 0.38027    | 0.38027    |   0.0 |  0.52
Other   |            | 0.1408     |            |       |  0.19

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:  800292 ave 800292 max 800292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800292
Ave neighs/atom = 200.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.481644163793, Press = -5.0700012825152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -20447.824   -20447.824   -20624.302   -20624.302    341.40976    341.40976    60395.202    60395.202   -2255.2014   -2255.2014 
   18000   -20452.939   -20452.939   -20624.545   -20624.545    331.98263    331.98263    60392.147    60392.147   -2138.5396   -2138.5396 
Loop time of 76.4442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.235 hours/ns, 13.081 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.747     | 75.747     | 75.747     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19354    | 0.19354    | 0.19354    |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4425     | 0.4425     | 0.4425     |   0.0 |  0.58
Other   |            | 0.06136    |            |       |  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:  800276 ave 800276 max 800276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800276
Ave neighs/atom = 200.069
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.419206843055, Press = -2.52124523496849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -20452.939   -20452.939   -20624.545   -20624.545    331.98263    331.98263    60392.147    60392.147   -2138.5396   -2138.5396 
   19000   -20450.567   -20450.567   -20623.969   -20623.969    335.45741    335.45741    60405.587    60405.587   -3031.9629   -3031.9629 
Loop time of 74.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.833 hours/ns, 13.334 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.354     | 74.354     | 74.354     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19278    | 0.19278    | 0.19278    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41044    | 0.41044    | 0.41044    |   0.0 |  0.55
Other   |            | 0.041      |            |       |  0.05

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:  800240 ave 800240 max 800240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800240
Ave neighs/atom = 200.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.41029832222, Press = -1.26503150261584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -20450.567   -20450.567   -20623.969   -20623.969    335.45741    335.45741    60405.587    60405.587   -3031.9629   -3031.9629 
   20000   -20448.217   -20448.217   -20619.736   -20619.736    331.81475    331.81475    60381.365    60381.365   -1420.4045   -1420.4045 
Loop time of 72.5657 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.157 hours/ns, 13.781 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.907     | 71.907     | 71.907     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16294    | 0.16294    | 0.16294    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43493    | 0.43493    | 0.43493    |   0.0 |  0.60
Other   |            | 0.0611     |            |       |  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:  800244 ave 800244 max 800244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800244
Ave neighs/atom = 200.061
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.620169783223, Press = -1.89230138753598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -20448.217   -20448.217   -20619.736   -20619.736    331.81475    331.81475    60381.365    60381.365   -1420.4045   -1420.4045 
   21000   -20451.757   -20451.757   -20622.851   -20622.851    330.99279    330.99279    60356.016    60356.016   -44.079266   -44.079266 
Loop time of 73.1868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.330 hours/ns, 13.664 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.547     | 72.547     | 72.547     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092848   | 0.092848   | 0.092848   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44576    | 0.44576    | 0.44576    |   0.0 |  0.61
Other   |            | 0.1011     |            |       |  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:  800310 ave 800310 max 800310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800310
Ave neighs/atom = 200.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.677254477055, Press = -1.45693157607884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -20451.757   -20451.757   -20622.851   -20622.851    330.99279    330.99279    60356.016    60356.016   -44.079266   -44.079266 
   22000   -20448.946   -20448.946   -20621.796   -20621.796    334.39029    334.39029    60353.439    60353.439    483.97351    483.97351 
Loop time of 74.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.823 hours/ns, 13.340 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.221     | 74.221     | 74.221     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13272    | 0.13272    | 0.13272    |   0.0 |  0.18
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.5294     | 0.5294     | 0.5294     |   0.0 |  0.71
Other   |            | 0.08098    |            |       |  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:  800374 ave 800374 max 800374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800374
Ave neighs/atom = 200.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.844660994499, Press = -2.37757310175647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -20448.946   -20448.946   -20621.796   -20621.796    334.39029    334.39029    60353.439    60353.439    483.97351    483.97351 
   23000   -20452.629   -20452.629   -20624.069   -20624.069    331.66234    331.66234    60343.295    60343.295    902.19237    902.19237 
Loop time of 66.5805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.298 ns/day, 18.495 hours/ns, 15.019 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    | 65.865     | 65.865     | 65.865     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16123    | 0.16123    | 0.16123    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50302    | 0.50302    | 0.50302    |   0.0 |  0.76
Other   |            | 0.05109    |            |       |  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:  800328 ave 800328 max 800328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800328
Ave neighs/atom = 200.082
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.906573243218, Press = -1.01881546980486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -20452.629   -20452.629   -20624.069   -20624.069    331.66234    331.66234    60343.295    60343.295    902.19237    902.19237 
   24000   -20457.252   -20457.252   -20628.844   -20628.844    331.95623    331.95623    60348.902    60348.902    418.70089    418.70089 
Loop time of 67.2225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.673 hours/ns, 14.876 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    | 66.568     | 66.568     | 66.568     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14131    | 0.14131    | 0.14131    |   0.0 |  0.21
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.45152    | 0.45152    | 0.45152    |   0.0 |  0.67
Other   |            | 0.06123    |            |       |  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:  800352 ave 800352 max 800352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800352
Ave neighs/atom = 200.088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.925959897191, Press = -0.704086927987356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -20457.252   -20457.252   -20628.844   -20628.844    331.95623    331.95623    60348.902    60348.902    418.70089    418.70089 
   25000   -20450.421   -20450.421   -20620.422   -20620.422    328.87838    328.87838     60333.29     60333.29    1607.0402    1607.0402 
Loop time of 63.3123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.587 hours/ns, 15.795 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    | 62.737     | 62.737     | 62.737     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44173    | 0.44173    | 0.44173    |   0.0 |  0.70
Other   |            | 0.02106    |            |       |  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:  800354 ave 800354 max 800354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800354
Ave neighs/atom = 200.089
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.853193376143, Press = -1.08880108121777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -20450.421   -20450.421   -20620.422   -20620.422    328.87838    328.87838     60333.29     60333.29    1607.0402    1607.0402 
   26000   -20457.016   -20457.016   -20625.453   -20625.453    325.85245    325.85245      60318.4      60318.4    2192.5184    2192.5184 
Loop time of 59.0851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.462 ns/day, 16.413 hours/ns, 16.925 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.598     | 58.598     | 58.598     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093193   | 0.093193   | 0.093193   |   0.0 |  0.16
Output  | 0.020073   | 0.020073   | 0.020073   |   0.0 |  0.03
Modify  | 0.33256    | 0.33256    | 0.33256    |   0.0 |  0.56
Other   |            | 0.04114    |            |       |  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:  800424 ave 800424 max 800424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800424
Ave neighs/atom = 200.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.785244542001, Press = -1.67908412133056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -20457.016   -20457.016   -20625.453   -20625.453    325.85245    325.85245      60318.4      60318.4    2192.5184    2192.5184 
   27000   -20454.625   -20454.625   -20626.452   -20626.452    332.40997    332.40997    60341.029    60341.029     1054.337     1054.337 
Loop time of 54.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.217 hours/ns, 18.255 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.266     | 54.266     | 54.266     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38102    | 0.38102    | 0.38102    |   0.0 |  0.70
Other   |            | 0.02102    |            |       |  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:  800370 ave 800370 max 800370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800370
Ave neighs/atom = 200.093
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.795533025655, Press = -2.48778277813464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -20454.625   -20454.625   -20626.452   -20626.452    332.40997    332.40997    60341.029    60341.029     1054.337     1054.337 
   28000   -20448.575   -20448.575    -20619.29    -20619.29    330.25994    330.25994    60331.251    60331.251    1689.1287    1689.1287 
Loop time of 52.7668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.637 ns/day, 14.657 hours/ns, 18.951 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.369     | 52.369     | 52.369     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11342    | 0.11342    | 0.11342    |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26281    | 0.26281    | 0.26281    |   0.0 |  0.50
Other   |            | 0.02131    |            |       |  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:  800342 ave 800342 max 800342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800342
Ave neighs/atom = 200.085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.768946872038, Press = -2.46182820036259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -20448.575   -20448.575    -20619.29    -20619.29    330.25994    330.25994    60331.251    60331.251    1689.1287    1689.1287 
   29000   -20448.159   -20448.159   -20619.337   -20619.337    331.15552    331.15552    60349.794    60349.794    627.30512    627.30512 
Loop time of 49.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.631 hours/ns, 20.379 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.681     | 48.681     | 48.681     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084721   | 0.084721   | 0.084721   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24294    | 0.24294    | 0.24294    |   0.0 |  0.50
Other   |            | 0.0615     |            |       |  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:  800418 ave 800418 max 800418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800418
Ave neighs/atom = 200.105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.802496049873, Press = -2.59888487341857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -20448.159   -20448.159   -20619.337   -20619.337    331.15552    331.15552    60349.794    60349.794    627.30512    627.30512 
   30000   -20457.659   -20457.659   -20623.941   -20623.941    321.68362    321.68362    60364.219    60364.219   -704.14812   -704.14812 
Loop time of 47.9822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.801 ns/day, 13.328 hours/ns, 20.841 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.596     | 47.596     | 47.596     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093391   | 0.093391   | 0.093391   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24161    | 0.24161    | 0.24161    |   0.0 |  0.50
Other   |            | 0.05099    |            |       |  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:  800296 ave 800296 max 800296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800296
Ave neighs/atom = 200.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.787857580286, Press = -3.87008237834773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -20457.659   -20457.659   -20623.941   -20623.941    321.68362    321.68362    60364.219    60364.219   -704.14812   -704.14812 
   31000   -20449.388   -20449.388   -20621.886   -20621.886    333.70866    333.70866    60377.928    60377.928   -1356.7246   -1356.7246 
Loop time of 56.7236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.757 hours/ns, 17.629 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.256     | 56.256     | 56.256     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11337    | 0.11337    | 0.11337    |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29317    | 0.29317    | 0.29317    |   0.0 |  0.52
Other   |            | 0.06119    |            |       |  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:  800328 ave 800328 max 800328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800328
Ave neighs/atom = 200.082
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.734127297614, Press = -2.8061562128348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -20449.388   -20449.388   -20621.886   -20621.886    333.70866    333.70866    60377.928    60377.928   -1356.7246   -1356.7246 
   32000   -20452.028   -20452.028   -20626.789   -20626.789    338.08646    338.08646     60365.65     60365.65   -459.03863   -459.03863 
Loop time of 58.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.471 ns/day, 16.317 hours/ns, 17.024 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    | 58.147     | 58.147     | 58.147     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12137    | 0.12137    | 0.12137    |   0.0 |  0.21
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45239    | 0.45239    | 0.45239    |   0.0 |  0.77
Other   |            | 0.0211     |            |       |  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:  800296 ave 800296 max 800296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800296
Ave neighs/atom = 200.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.77557302025, Press = -1.15734634387472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -20452.028   -20452.028   -20626.789   -20626.789    338.08646    338.08646     60365.65     60365.65   -459.03863   -459.03863 
   33000   -20453.888   -20453.888   -20625.206   -20625.206     331.4278     331.4278    60346.915    60346.915    503.22173    503.22173 
Loop time of 58.6911 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.303 hours/ns, 17.038 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    | 58.113     | 58.113     | 58.113     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15371    | 0.15371    | 0.15371    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40366    | 0.40366    | 0.40366    |   0.0 |  0.69
Other   |            | 0.02101    |            |       |  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:  800274 ave 800274 max 800274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800274
Ave neighs/atom = 200.069
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.702270912361, Press = -1.46643216075063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -20453.888   -20453.888   -20625.206   -20625.206     331.4278     331.4278    60346.915    60346.915    503.22173    503.22173 
   34000   -20447.532   -20447.532   -20616.385   -20616.385     326.6581     326.6581    60348.376    60348.376    530.50841    530.50841 
Loop time of 58.8137 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.337 hours/ns, 17.003 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.157     | 58.157     | 58.157     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47409    | 0.47409    | 0.47409    |   0.0 |  0.81
Other   |            | 0.0612     |            |       |  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:  800380 ave 800380 max 800380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800380
Ave neighs/atom = 200.095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.727846817636, Press = -2.18068773205265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -20447.532   -20447.532   -20616.385   -20616.385     326.6581     326.6581    60348.376    60348.376    530.50841    530.50841 
   35000    -20452.21    -20452.21   -20623.353   -20623.353    331.08714    331.08714    60367.673    60367.673   -726.04089   -726.04089 
Loop time of 69.1891 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 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    | 68.669     | 68.669     | 68.669     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13393    | 0.13393    | 0.13393    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32472    | 0.32472    | 0.32472    |   0.0 |  0.47
Other   |            | 0.06168    |            |       |  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:  800356 ave 800356 max 800356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800356
Ave neighs/atom = 200.089
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.775090509147, Press = -3.66489269418074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -20452.21    -20452.21   -20623.353   -20623.353    331.08714    331.08714    60367.673    60367.673   -726.04089   -726.04089 
   36000   -20449.512   -20449.512   -20623.111   -20623.111    335.83961    335.83961    60370.585    60370.585   -895.15939   -895.15939 
Loop time of 68.3015 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.973 hours/ns, 14.641 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    | 67.775     | 67.775     | 67.775     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17378    | 0.17378    | 0.17378    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33181    | 0.33181    | 0.33181    |   0.0 |  0.49
Other   |            | 0.0211     |            |       |  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:  800298 ave 800298 max 800298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800298
Ave neighs/atom = 200.075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.862518910206, Press = -2.6065351326188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -20449.512   -20449.512   -20623.111   -20623.111    335.83961    335.83961    60370.585    60370.585   -895.15939   -895.15939 
   37000    -20448.05    -20448.05   -20622.704   -20622.704    337.88046    337.88046    60372.963    60372.963   -905.95346   -905.95346 
Loop time of 68.9546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 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    | 68.424     | 68.424     | 68.424     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.22
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.31483    | 0.31483    | 0.31483    |   0.0 |  0.46
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:  800310 ave 800310 max 800310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800310
Ave neighs/atom = 200.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.901582978537, Press = -2.12176973369601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -20448.05    -20448.05   -20622.704   -20622.704    337.88046    337.88046    60372.963    60372.963   -905.95346   -905.95346 
   38000   -20450.996   -20450.996   -20619.678   -20619.678     326.3277     326.3277     60366.34     60366.34   -853.14981   -853.14981 
Loop time of 65.5015 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.195 hours/ns, 15.267 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    | 64.92      | 64.92      | 64.92      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10637    | 0.10637    | 0.10637    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3936     | 0.3936     | 0.3936     |   0.0 |  0.60
Other   |            | 0.08117    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800318 ave 800318 max 800318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800318
Ave neighs/atom = 200.079
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.94886971605, Press = -1.69761119545153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -20450.996   -20450.996   -20619.678   -20619.678     326.3277     326.3277     60366.34     60366.34   -853.14981   -853.14981 
   39000   -20452.015   -20452.015   -20621.453   -20621.453    327.78921    327.78921    60371.955    60371.955   -1139.3214   -1139.3214 
Loop time of 62.2779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.387 ns/day, 17.299 hours/ns, 16.057 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.897     | 61.897     | 61.897     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11143    | 0.11143    | 0.11143    |   0.0 |  0.18
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.24805    | 0.24805    | 0.24805    |   0.0 |  0.40
Other   |            | 0.02124    |            |       |  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:  800300 ave 800300 max 800300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800300
Ave neighs/atom = 200.075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.9598689389, Press = -1.33074361165903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -20452.015   -20452.015   -20621.453   -20621.453    327.78921    327.78921    60371.955    60371.955   -1139.3214   -1139.3214 
   40000   -20444.631   -20444.631   -20620.698   -20620.698    340.61337    340.61337    60379.592    60379.592   -1340.1145   -1340.1145 
Loop time of 61.7174 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.144 hours/ns, 16.203 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.273     | 61.273     | 61.273     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13306    | 0.13306    | 0.13306    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27028    | 0.27028    | 0.27028    |   0.0 |  0.44
Other   |            | 0.04121    |            |       |  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:  800284 ave 800284 max 800284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800284
Ave neighs/atom = 200.071
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.012774750601, Press = -1.13027377697692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -20444.631   -20444.631   -20620.698   -20620.698    340.61337    340.61337    60379.592    60379.592   -1340.1145   -1340.1145 
   41000   -20453.368   -20453.368   -20623.809   -20623.809    329.72826    329.72826    60382.166    60382.166   -1582.2331   -1582.2331 
Loop time of 58.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.473 ns/day, 16.293 hours/ns, 17.049 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.105     | 58.105     | 58.105     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073112   | 0.073112   | 0.073112   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41441    | 0.41441    | 0.41441    |   0.0 |  0.71
Other   |            | 0.0612     |            |       |  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:  800346 ave 800346 max 800346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800346
Ave neighs/atom = 200.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.039566052942, Press = -0.733452394297037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -20453.368   -20453.368   -20623.809   -20623.809    329.72826    329.72826    60382.166    60382.166   -1582.2331   -1582.2331 
   42000   -20447.348   -20447.348   -20620.947   -20620.947    335.83879    335.83879    60407.576    60407.576   -3274.9551   -3274.9551 
Loop time of 58.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.489 ns/day, 16.115 hours/ns, 17.238 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    | 57.472     | 57.472     | 57.472     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073866   | 0.073866   | 0.073866   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44581    | 0.44581    | 0.44581    |   0.0 |  0.77
Other   |            | 0.02131    |            |       |  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:  800302 ave 800302 max 800302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800302
Ave neighs/atom = 200.076
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.079753327149, Press = -0.46743728979115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -20447.348   -20447.348   -20620.947   -20620.947    335.83879    335.83879    60407.576    60407.576   -3274.9551   -3274.9551 
   43000   -20450.145   -20450.145   -20622.096   -20622.096    332.65167    332.65167    60402.603    60402.603   -2861.6882   -2861.6882 
Loop time of 56.1967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.537 ns/day, 15.610 hours/ns, 17.795 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    | 55.658     | 55.658     | 55.658     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093532   | 0.093532   | 0.093532   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38356    | 0.38356    | 0.38356    |   0.0 |  0.68
Other   |            | 0.0613     |            |       |  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:  800310 ave 800310 max 800310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800310
Ave neighs/atom = 200.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60356.9643254447

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0