# 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 3.1435002833604813*${_u_distance}
variable latticeconst_converted equal 3.1435002833604813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14350028336048
Lattice spacing in x,y,z = 3.1435 3.1435 3.1435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.435 31.435 31.435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000298023 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31062.7936380339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31062.7936380339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31062.7936380339 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 10.0166
  ghost atom cutoff = 10.0166
  binsize = 5.00828, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.0166
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13322.015   -13322.015   -13387.426   -13387.426       253.15       253.15    31062.794    31062.794       2249.2       2249.2 
    1000   -13257.242   -13257.242   -13322.219   -13322.219    251.46878    251.46878    31180.008    31180.008    710.23447    710.23447 
Loop time of 28.8711 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.993 ns/day, 8.020 hours/ns, 34.637 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.575     | 28.575     | 28.575     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081565   | 0.081565   | 0.081565   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18153    | 0.18153    | 0.18153    |   0.0 |  0.63
Other   |            | 0.03311    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  564000 ave 564000 max 564000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564000
Ave neighs/atom = 282
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13257.242   -13257.242   -13322.219   -13322.219    251.46878    251.46878    31180.008    31180.008    710.23447    710.23447 
    2000   -13262.128   -13262.128    -13329.06    -13329.06    259.03342    259.03342    31215.299    31215.299   -2175.6897   -2175.6897 
Loop time of 28.6934 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.011 ns/day, 7.970 hours/ns, 34.851 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.256     | 28.256     | 28.256     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15173    | 0.15173    | 0.15173    |   0.0 |  0.53
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22276    | 0.22276    | 0.22276    |   0.0 |  0.78
Other   |            | 0.06327    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  547578 ave 547578 max 547578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 547578
Ave neighs/atom = 273.789
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13262.128   -13262.128    -13329.06    -13329.06    259.03342    259.03342    31215.299    31215.299   -2175.6897   -2175.6897 
    3000   -13279.374   -13279.374   -13341.789   -13341.789     241.5546     241.5546     31256.48     31256.48    -1993.994    -1993.994 
Loop time of 28.7292 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.007 ns/day, 7.980 hours/ns, 34.808 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.279     | 28.279     | 28.279     |   0.0 | 98.43
Neigh   | 0.033819   | 0.033819   | 0.033819   |   0.0 |  0.12
Comm    | 0.1813     | 0.1813     | 0.1813     |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16142    | 0.16142    | 0.16142    |   0.0 |  0.56
Other   |            | 0.0733     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6851 ave 6851 max 6851 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:  549518 ave 549518 max 549518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549518
Ave neighs/atom = 274.759
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13279.374   -13279.374   -13341.789   -13341.789     241.5546     241.5546     31256.48     31256.48    -1993.994    -1993.994 
    4000   -13281.684   -13281.684   -13345.563   -13345.563    247.21805    247.21805    31219.452    31219.452   -537.75604   -537.75604 
Loop time of 28.5281 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.029 ns/day, 7.924 hours/ns, 35.053 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.192     | 28.192     | 28.192     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.42
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.20259    | 0.20259    | 0.20259    |   0.0 |  0.71
Other   |            | 0.01307    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6842 ave 6842 max 6842 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:  549792 ave 549792 max 549792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549792
Ave neighs/atom = 274.896
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13281.684   -13281.684   -13345.563   -13345.563    247.21805    247.21805    31219.452    31219.452   -537.75604   -537.75604 
    5000   -13285.449   -13285.449   -13353.532   -13353.532    263.48945    263.48945    31211.221    31211.221    639.55893    639.55893 
Loop time of 27.7119 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.118 ns/day, 7.698 hours/ns, 36.086 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    | 27.355     | 27.355     | 27.355     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10092    | 0.10092    | 0.10092    |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22244    | 0.22244    | 0.22244    |   0.0 |  0.80
Other   |            | 0.03328    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6905 ave 6905 max 6905 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:  549020 ave 549020 max 549020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549020
Ave neighs/atom = 274.51
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 = 260.729678877948, Press = -57.0291830159092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13285.449   -13285.449   -13353.532   -13353.532    263.48945    263.48945    31211.221    31211.221    639.55893    639.55893 
    6000   -13285.512   -13285.512   -13350.368   -13350.368    251.00229    251.00229    31221.575    31221.575   -356.44258   -356.44258 
Loop time of 26.6501 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.242 ns/day, 7.403 hours/ns, 37.523 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.294     | 26.294     | 26.294     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060213   | 0.060213   | 0.060213   |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26328    | 0.26328    | 0.26328    |   0.0 |  0.99
Other   |            | 0.03297    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6878 ave 6878 max 6878 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:  551030 ave 551030 max 551030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551030
Ave neighs/atom = 275.515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.775469993117, Press = -23.2983045456834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13285.512   -13285.512   -13350.368   -13350.368    251.00229    251.00229    31221.575    31221.575   -356.44258   -356.44258 
    7000   -13286.559   -13286.559   -13351.921   -13351.921    252.95644    252.95644    31206.392    31206.392    1007.0469    1007.0469 
Loop time of 28.044 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.081 ns/day, 7.790 hours/ns, 35.658 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.666     | 27.666     | 27.666     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18053    | 0.18053    | 0.18053    |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14475    | 0.14475    | 0.14475    |   0.0 |  0.52
Other   |            | 0.05304    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6864 ave 6864 max 6864 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:  550754 ave 550754 max 550754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550754
Ave neighs/atom = 275.377
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 = 253.742593885996, Press = -10.4922176318018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13286.559   -13286.559   -13351.921   -13351.921    252.95644    252.95644    31206.392    31206.392    1007.0469    1007.0469 
    8000   -13285.582   -13285.582   -13351.783   -13351.783    256.20576    256.20576    31220.317    31220.317    305.16007    305.16007 
Loop time of 25.5517 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.381 ns/day, 7.098 hours/ns, 39.136 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.183     | 25.183     | 25.183     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079982   | 0.079982   | 0.079982   |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20516    | 0.20516    | 0.20516    |   0.0 |  0.80
Other   |            | 0.08305    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6875 ave 6875 max 6875 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:  551204 ave 551204 max 551204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551204
Ave neighs/atom = 275.602
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 = 253.079269131019, Press = -15.2359188807668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13285.582   -13285.582   -13351.783   -13351.783    256.20576    256.20576    31220.317    31220.317    305.16007    305.16007 
    9000   -13285.051   -13285.051   -13353.831   -13353.831    266.18559    266.18559     31238.32     31238.32   -2155.1913   -2155.1913 
Loop time of 25.3337 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.410 ns/day, 7.037 hours/ns, 39.473 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.858     | 24.858     | 24.858     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16061    | 0.16061    | 0.16061    |   0.0 |  0.63
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.26231    | 0.26231    | 0.26231    |   0.0 |  1.04
Other   |            | 0.05308    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6823 ave 6823 max 6823 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:  551546 ave 551546 max 551546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551546
Ave neighs/atom = 275.773
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 = 253.166743026692, Press = -11.7950922060998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13285.051   -13285.051   -13353.831   -13353.831    266.18559    266.18559     31238.32     31238.32   -2155.1913   -2155.1913 
   10000   -13286.496   -13286.496   -13353.633   -13353.633    259.82844    259.82844    31243.848    31243.848   -1895.2613   -1895.2613 
Loop time of 22.3522 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.865 ns/day, 6.209 hours/ns, 44.738 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.092     | 22.092     | 22.092     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08007    | 0.08007    | 0.08007    |   0.0 |  0.36
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.12698    | 0.12698    | 0.12698    |   0.0 |  0.57
Other   |            | 0.05287    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6863 ave 6863 max 6863 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:  550550 ave 550550 max 550550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550550
Ave neighs/atom = 275.275
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 = 253.354757148591, Press = -3.27570094462045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13286.496   -13286.496   -13353.633   -13353.633    259.82844    259.82844    31243.848    31243.848   -1895.2613   -1895.2613 
   11000   -13283.118   -13283.118   -13349.092   -13349.092    255.32454    255.32454    31222.835    31222.835   -366.38895   -366.38895 
Loop time of 23.7814 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 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    | 23.393     | 23.393     | 23.393     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080313   | 0.080313   | 0.080313   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29493    | 0.29493    | 0.29493    |   0.0 |  1.24
Other   |            | 0.01284    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6815 ave 6815 max 6815 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:  551262 ave 551262 max 551262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551262
Ave neighs/atom = 275.631
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 = 253.649310544635, Press = 1.18062589673163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13283.118   -13283.118   -13349.092   -13349.092    255.32454    255.32454    31222.835    31222.835   -366.38895   -366.38895 
   12000   -13289.111   -13289.111   -13351.791   -13351.791    242.57794    242.57794    31203.631    31203.631    1787.0649    1787.0649 
Loop time of 23.7994 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.630 ns/day, 6.611 hours/ns, 42.018 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    | 23.482     | 23.482     | 23.482     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079987   | 0.079987   | 0.079987   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18463    | 0.18463    | 0.18463    |   0.0 |  0.78
Other   |            | 0.05305    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6859 ave 6859 max 6859 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:  550670 ave 550670 max 550670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550670
Ave neighs/atom = 275.335
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 = 253.641875938211, Press = 2.35578481806872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13289.111   -13289.111   -13351.791   -13351.791    242.57794    242.57794    31203.631    31203.631    1787.0649    1787.0649 
   13000   -13288.122   -13288.122   -13352.051   -13352.051    247.41051    247.41051    31189.967    31189.967    2772.6595    2772.6595 
Loop time of 22.7892 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.791 ns/day, 6.330 hours/ns, 43.881 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    | 22.53      | 22.53      | 22.53      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08027    | 0.08027    | 0.08027    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14541    | 0.14541    | 0.14541    |   0.0 |  0.64
Other   |            | 0.03295    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6828 ave 6828 max 6828 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:  551552 ave 551552 max 551552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551552
Ave neighs/atom = 275.776
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 = 253.607850286313, Press = -1.9059011791394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13288.122   -13288.122   -13352.051   -13352.051    247.41051    247.41051    31189.967    31189.967    2772.6595    2772.6595 
   14000   -13287.979   -13287.979   -13352.935   -13352.935    251.38724    251.38724    31205.512    31205.512    1089.7971    1089.7971 
Loop time of 21.318 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.053 ns/day, 5.922 hours/ns, 46.909 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.97      | 20.97      | 20.97      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.215      | 0.215      | 0.215      |   0.0 |  1.01
Other   |            | 0.03287    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6850 ave 6850 max 6850 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:  551604 ave 551604 max 551604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551604
Ave neighs/atom = 275.802
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 = 253.637122267709, Press = -4.16903089944385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13287.979   -13287.979   -13352.935   -13352.935    251.38724    251.38724    31205.512    31205.512    1089.7971    1089.7971 
   15000   -13286.312   -13286.312    -13352.23    -13352.23    255.10711    255.10711    31235.359    31235.359   -1105.5174   -1105.5174 
Loop time of 23.008 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.755 ns/day, 6.391 hours/ns, 43.463 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    | 22.701     | 22.701     | 22.701     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099849   | 0.099849   | 0.099849   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17447    | 0.17447    | 0.17447    |   0.0 |  0.76
Other   |            | 0.03285    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6861 ave 6861 max 6861 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:  551128 ave 551128 max 551128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551128
Ave neighs/atom = 275.564
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 = 253.519605385137, Press = -5.46268401353113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13286.312   -13286.312    -13352.23    -13352.23    255.10711    255.10711    31235.359    31235.359   -1105.5174   -1105.5174 
   16000   -13283.612   -13283.612    -13349.99    -13349.99    256.88737    256.88737    31258.275    31258.275   -3221.0485   -3221.0485 
Loop time of 22.5017 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.840 ns/day, 6.250 hours/ns, 44.441 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.124     | 22.124     | 22.124     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15013    | 0.15013    | 0.15013    |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19475    | 0.19475    | 0.19475    |   0.0 |  0.87
Other   |            | 0.03287    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6849 ave 6849 max 6849 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:  550974 ave 550974 max 550974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550974
Ave neighs/atom = 275.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.520898903875, Press = -1.57565668603978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13283.612   -13283.612    -13349.99    -13349.99    256.88737    256.88737    31258.275    31258.275   -3221.0485   -3221.0485 
   17000   -13288.577   -13288.577   -13352.409   -13352.409    247.03621    247.03621    31223.324    31223.324   -54.393464   -54.393464 
Loop time of 22.8573 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.780 ns/day, 6.349 hours/ns, 43.750 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    | 22.569     | 22.569     | 22.569     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080169   | 0.080169   | 0.080169   |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18534    | 0.18534    | 0.18534    |   0.0 |  0.81
Other   |            | 0.02288    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6851 ave 6851 max 6851 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:  550562 ave 550562 max 550562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550562
Ave neighs/atom = 275.281
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 = 253.567167247346, Press = 2.2496957707354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13288.577   -13288.577   -13352.409   -13352.409    247.03621    247.03621    31223.324    31223.324   -54.393464   -54.393464 
   18000   -13289.419   -13289.419   -13353.073   -13353.073    246.34609    246.34609    31185.724    31185.724    2863.7236    2863.7236 
Loop time of 23.6313 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.656 ns/day, 6.564 hours/ns, 42.317 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.302     | 23.302     | 23.302     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080891   | 0.080891   | 0.080891   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21539    | 0.21539    | 0.21539    |   0.0 |  0.91
Other   |            | 0.03291    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 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:  551582 ave 551582 max 551582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551582
Ave neighs/atom = 275.791
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.593002008426, Press = 0.777820432447616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13289.419   -13289.419   -13353.073   -13353.073    246.34609    246.34609    31185.724    31185.724    2863.7236    2863.7236 
   19000   -13286.881   -13286.881   -13351.898   -13351.898    251.62116    251.62116    31205.409    31205.409    1651.0648    1651.0648 
Loop time of 22.625 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.819 ns/day, 6.285 hours/ns, 44.199 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.317     | 22.317     | 22.317     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13013    | 0.13013    | 0.13013    |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.73
Other   |            | 0.01295    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6857 ave 6857 max 6857 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:  551574 ave 551574 max 551574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551574
Ave neighs/atom = 275.787
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 = 253.508875072398, Press = -4.20272276993883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13286.881   -13286.881   -13351.898   -13351.898    251.62116    251.62116    31205.409    31205.409    1651.0648    1651.0648 
   20000   -13283.188   -13283.188   -13350.425   -13350.425    260.21158    260.21158    31231.915    31231.915   -814.40293   -814.40293 
Loop time of 23.4146 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 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    | 23.026     | 23.026     | 23.026     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16014    | 0.16014    | 0.16014    |   0.0 |  0.68
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21537    | 0.21537    | 0.21537    |   0.0 |  0.92
Other   |            | 0.01305    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  551798 ave 551798 max 551798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551798
Ave neighs/atom = 275.899
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 = 253.529909546597, Press = -3.1776553489245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13283.188   -13283.188   -13350.425   -13350.425    260.21158    260.21158    31231.915    31231.915   -814.40293   -814.40293 
   21000   -13286.403   -13286.403   -13353.468   -13353.468    259.55125    259.55125    31228.077    31228.077   -844.89007   -844.89007 
Loop time of 23.1483 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.732 ns/day, 6.430 hours/ns, 43.200 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    | 22.92      | 22.92      | 22.92      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059902   | 0.059902   | 0.059902   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15492    | 0.15492    | 0.15492    |   0.0 |  0.67
Other   |            | 0.01303    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6850 ave 6850 max 6850 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:  551164 ave 551164 max 551164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551164
Ave neighs/atom = 275.582
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 = 253.537029844532, Press = -1.47361671060389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13286.403   -13286.403   -13353.468   -13353.468    259.55125    259.55125    31228.077    31228.077   -844.89007   -844.89007 
   22000   -13288.011   -13288.011   -13352.649   -13352.649    250.15706    250.15706    31223.132    31223.132   -145.08742   -145.08742 
Loop time of 23.5579 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.668 ns/day, 6.544 hours/ns, 42.449 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.199     | 23.199     | 23.199     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16061    | 0.16061    | 0.16061    |   0.0 |  0.68
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.16549    | 0.16549    | 0.16549    |   0.0 |  0.70
Other   |            | 0.03291    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6839 ave 6839 max 6839 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:  551134 ave 551134 max 551134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551134
Ave neighs/atom = 275.567
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 = 253.594771435984, Press = -0.878860513940042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13288.011   -13288.011   -13352.649   -13352.649    250.15706    250.15706    31223.132    31223.132   -145.08742   -145.08742 
   23000    -13286.28    -13286.28   -13351.458   -13351.458    252.24357    252.24357     31201.27     31201.27    1851.7813    1851.7813 
Loop time of 21.3666 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.044 ns/day, 5.935 hours/ns, 46.802 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.088     | 21.088     | 21.088     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060066   | 0.060066   | 0.060066   |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20522    | 0.20522    | 0.20522    |   0.0 |  0.96
Other   |            | 0.01304    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 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:  550994 ave 550994 max 550994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550994
Ave neighs/atom = 275.497
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.604723163618, Press = -1.71530179513073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13286.28    -13286.28   -13351.458   -13351.458    252.24357    252.24357     31201.27     31201.27    1851.7813    1851.7813 
   24000     -13288.9     -13288.9    -13353.22    -13353.22    248.92833    248.92833    31190.413    31190.413    2678.7845    2678.7845 
Loop time of 21.9986 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.928 ns/day, 6.111 hours/ns, 45.457 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.641     | 21.641     | 21.641     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099992   | 0.099992   | 0.099992   |   0.0 |  0.45
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22496    | 0.22496    | 0.22496    |   0.0 |  1.02
Other   |            | 0.03289    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6836 ave 6836 max 6836 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:  551390 ave 551390 max 551390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551390
Ave neighs/atom = 275.695
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 = 253.640689837296, Press = -3.02884652517713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000     -13288.9     -13288.9    -13353.22    -13353.22    248.92833    248.92833    31190.413    31190.413    2678.7845    2678.7845 
   25000   -13286.112   -13286.112   -13353.045   -13353.045    259.03526    259.03526    31240.865    31240.865   -1833.0527   -1833.0527 
Loop time of 19.8485 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.353 ns/day, 5.513 hours/ns, 50.382 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.552     | 19.552     | 19.552     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099723   | 0.099723   | 0.099723   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16438    | 0.16438    | 0.16438    |   0.0 |  0.83
Other   |            | 0.03282    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6828 ave 6828 max 6828 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:  551914 ave 551914 max 551914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551914
Ave neighs/atom = 275.957
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 = 253.665335051226, Press = -4.37194339290401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13286.112   -13286.112   -13353.045   -13353.045    259.03526    259.03526    31240.865    31240.865   -1833.0527   -1833.0527 
   26000   -13283.982   -13283.982   -13351.373   -13351.373    260.81002    260.81002    31242.822    31242.822   -1660.7989   -1660.7989 
Loop time of 21.8546 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.953 ns/day, 6.071 hours/ns, 45.757 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    | 21.537     | 21.537     | 21.537     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059971   | 0.059971   | 0.059971   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24516    | 0.24516    | 0.24516    |   0.0 |  1.12
Other   |            | 0.01287    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6825 ave 6825 max 6825 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:  550930 ave 550930 max 550930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550930
Ave neighs/atom = 275.465
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 = 253.633101426768, Press = -1.26317219680893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13283.982   -13283.982   -13351.373   -13351.373    260.81002    260.81002    31242.822    31242.822   -1660.7989   -1660.7989 
   27000   -13288.712   -13288.712   -13353.163   -13353.163    249.43402    249.43402    31223.598    31223.598   -330.75712   -330.75712 
Loop time of 21.85 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.954 ns/day, 6.069 hours/ns, 45.767 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.463     | 21.463     | 21.463     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080095   | 0.080095   | 0.080095   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.215      | 0.215      | 0.215      |   0.0 |  0.98
Other   |            | 0.09196    |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 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:  550902 ave 550902 max 550902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550902
Ave neighs/atom = 275.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.706667923173, Press = -0.384085976101007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13288.712   -13288.712   -13353.163   -13353.163    249.43402    249.43402    31223.598    31223.598   -330.75712   -330.75712 
   28000   -13284.836   -13284.836    -13351.85    -13351.85    259.35074    259.35074    31218.886    31218.886    186.74951    186.74951 
Loop time of 19.8545 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.352 ns/day, 5.515 hours/ns, 50.366 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.577     | 19.577     | 19.577     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059727   | 0.059727   | 0.059727   |   0.0 |  0.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16506    | 0.16506    | 0.16506    |   0.0 |  0.83
Other   |            | 0.05296    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6841 ave 6841 max 6841 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:  551282 ave 551282 max 551282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551282
Ave neighs/atom = 275.641
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.683758200704, Press = -0.540321866698919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13284.836   -13284.836    -13351.85    -13351.85    259.35074    259.35074    31218.886    31218.886    186.74951    186.74951 
   29000   -13288.851   -13288.851   -13354.651   -13354.651    254.65618    254.65618    31215.292    31215.292    378.39498    378.39498 
Loop time of 19.0339 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.539 ns/day, 5.287 hours/ns, 52.538 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.716     | 18.716     | 18.716     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12009    | 0.12009    | 0.12009    |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16495    | 0.16495    | 0.16495    |   0.0 |  0.87
Other   |            | 0.03296    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6857 ave 6857 max 6857 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:  551104 ave 551104 max 551104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551104
Ave neighs/atom = 275.552
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 = 253.700473841803, Press = -0.488002990047676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13288.851   -13288.851   -13354.651   -13354.651    254.65618    254.65618    31215.292    31215.292    378.39498    378.39498 
   30000   -13290.493   -13290.493   -13355.523   -13355.523    251.67422    251.67422    31198.391    31198.391    1522.3072    1522.3072 
Loop time of 17.7218 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.875 ns/day, 4.923 hours/ns, 56.428 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.444     | 17.444     | 17.444     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059784   | 0.059784   | 0.059784   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18468    | 0.18468    | 0.18468    |   0.0 |  1.04
Other   |            | 0.03285    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6841 ave 6841 max 6841 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:  551464 ave 551464 max 551464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551464
Ave neighs/atom = 275.732
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 = 253.675281596966, Press = -1.39214354647753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13290.493   -13290.493   -13355.523   -13355.523    251.67422    251.67422    31198.391    31198.391    1522.3072    1522.3072 
   31000   -13286.685   -13286.685   -13353.912   -13353.912    260.17573    260.17573    31226.388    31226.388   -665.78106   -665.78106 
Loop time of 19.1181 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.519 ns/day, 5.311 hours/ns, 52.306 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.821     | 18.821     | 18.821     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12007    | 0.12007    | 0.12007    |   0.0 |  0.63
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16444    | 0.16444    | 0.16444    |   0.0 |  0.86
Other   |            | 0.01292    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6860 ave 6860 max 6860 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:  551574 ave 551574 max 551574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551574
Ave neighs/atom = 275.787
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 = 253.619955740706, Press = -2.72983377780799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13286.685   -13286.685   -13353.912   -13353.912    260.17573    260.17573    31226.388    31226.388   -665.78106   -665.78106 
   32000   -13286.625   -13286.625   -13352.475   -13352.475    254.84325    254.84325    31252.287    31252.287   -2963.3498   -2963.3498 
Loop time of 19.457 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.441 ns/day, 5.405 hours/ns, 51.395 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.219     | 19.219     | 19.219     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059998   | 0.059998   | 0.059998   |   0.0 |  0.31
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16518    | 0.16518    | 0.16518    |   0.0 |  0.85
Other   |            | 0.0129     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6833 ave 6833 max 6833 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:  551020 ave 551020 max 551020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551020
Ave neighs/atom = 275.51
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 = 253.574781182314, Press = -1.89372753170543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13286.625   -13286.625   -13352.475   -13352.475    254.84325    254.84325    31252.287    31252.287   -2963.3498   -2963.3498 
   33000   -13288.002   -13288.002   -13353.539   -13353.539    253.63385    253.63385    31223.796    31223.796   -471.26642   -471.26642 
Loop time of 15.4561 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.590 ns/day, 4.293 hours/ns, 64.699 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.256     | 15.256     | 15.256     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059575   | 0.059575   | 0.059575   |   0.0 |  0.39
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12735    | 0.12735    | 0.12735    |   0.0 |  0.82
Other   |            | 0.01279    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6852 ave 6852 max 6852 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:  550768 ave 550768 max 550768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550768
Ave neighs/atom = 275.384
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 = 253.534286582834, Press = 0.11379352471296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13288.002   -13288.002   -13353.539   -13353.539    253.63385    253.63385    31223.796    31223.796   -471.26642   -471.26642 
   34000   -13283.982   -13283.982   -13350.989   -13350.989     259.3253     259.3253    31217.799    31217.799    607.40664    607.40664 
Loop time of 15.9702 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.410 ns/day, 4.436 hours/ns, 62.616 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.793     | 15.793     | 15.793     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039719   | 0.039719   | 0.039719   |   0.0 |  0.25
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.10453    | 0.10453    | 0.10453    |   0.0 |  0.65
Other   |            | 0.03285    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6843 ave 6843 max 6843 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:  551024 ave 551024 max 551024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551024
Ave neighs/atom = 275.512
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 = 253.5416737604, Press = -0.838191308897507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13283.982   -13283.982   -13350.989   -13350.989     259.3253     259.3253    31217.799    31217.799    607.40664    607.40664 
   35000   -13287.506   -13287.506    -13352.17    -13352.17    250.25599    250.25599    31215.584    31215.584    374.56675    374.56675 
Loop time of 15.2761 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.656 ns/day, 4.243 hours/ns, 65.462 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.04      | 15.04      | 15.04      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059486   | 0.059486   | 0.059486   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14406    | 0.14406    | 0.14406    |   0.0 |  0.94
Other   |            | 0.03284    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6840 ave 6840 max 6840 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:  551414 ave 551414 max 551414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551414
Ave neighs/atom = 275.707
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 = 253.547295302599, Press = -1.79641048688989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13287.506   -13287.506    -13352.17    -13352.17    250.25599    250.25599    31215.584    31215.584    374.56675    374.56675 
   36000   -13287.095   -13287.095    -13353.43    -13353.43    256.72497    256.72497    31224.447    31224.447   -396.12079   -396.12079 
Loop time of 16.4128 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.264 ns/day, 4.559 hours/ns, 60.928 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.135     | 16.135     | 16.135     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059587   | 0.059587   | 0.059587   |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18484    | 0.18484    | 0.18484    |   0.0 |  1.13
Other   |            | 0.03286    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6836 ave 6836 max 6836 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:  551366 ave 551366 max 551366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551366
Ave neighs/atom = 275.683
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 = 253.575328237021, Press = -1.59283837162656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13287.095   -13287.095    -13353.43    -13353.43    256.72497    256.72497    31224.447    31224.447   -396.12079   -396.12079 
   37000   -13288.057   -13288.057   -13353.056   -13353.056    251.55315    251.55315    31233.329    31233.329   -1192.0236   -1192.0236 
Loop time of 16.4282 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.259 ns/day, 4.563 hours/ns, 60.871 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.211     | 16.211     | 16.211     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0597     | 0.0597     | 0.0597     |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12453    | 0.12453    | 0.12453    |   0.0 |  0.76
Other   |            | 0.03294    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6846 ave 6846 max 6846 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:  551288 ave 551288 max 551288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551288
Ave neighs/atom = 275.644
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 = 253.53159782317, Press = -1.44538399957473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13288.057   -13288.057   -13353.056   -13353.056    251.55315    251.55315    31233.329    31233.329   -1192.0236   -1192.0236 
   38000   -13287.706   -13287.706   -13352.903   -13352.903    252.31991    252.31991    31257.972    31257.972   -3602.8348   -3602.8348 
Loop time of 16.5935 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.207 ns/day, 4.609 hours/ns, 60.265 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.336     | 16.336     | 16.336     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039325   | 0.039325   | 0.039325   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20437    | 0.20437    | 0.20437    |   0.0 |  1.23
Other   |            | 0.01337    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6827 ave 6827 max 6827 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:  550996 ave 550996 max 550996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550996
Ave neighs/atom = 275.498
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 = 253.488266249852, Press = -0.451690712151305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13287.706   -13287.706   -13352.903   -13352.903    252.31991    252.31991    31257.972    31257.972   -3602.8348   -3602.8348 
   39000    -13288.83    -13288.83    -13352.73    -13352.73    247.29843    247.29843    31215.164    31215.164    367.91628    367.91628 
Loop time of 17.1194 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.047 ns/day, 4.755 hours/ns, 58.413 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.863     | 16.863     | 16.863     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099559   | 0.099559   | 0.099559   |   0.0 |  0.58
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.10414    | 0.10414    | 0.10414    |   0.0 |  0.61
Other   |            | 0.05287    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6842 ave 6842 max 6842 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:  550464 ave 550464 max 550464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550464
Ave neighs/atom = 275.232
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 = 253.429142131534, Press = 0.912576607036141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000    -13288.83    -13288.83    -13352.73    -13352.73    247.29843    247.29843    31215.164    31215.164    367.91628    367.91628 
   40000   -13286.148   -13286.148   -13352.498   -13352.498     256.7845     256.7845    31192.339    31192.339    2555.6957    2555.6957 
Loop time of 17.5481 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.924 ns/day, 4.874 hours/ns, 56.986 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.351     | 17.351     | 17.351     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059598   | 0.059598   | 0.059598   |   0.0 |  0.34
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12456    | 0.12456    | 0.12456    |   0.0 |  0.71
Other   |            | 0.01269    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6842 ave 6842 max 6842 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:  551344 ave 551344 max 551344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551344
Ave neighs/atom = 275.672
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 = 253.433543676639, Press = 0.226178538886423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13286.148   -13286.148   -13352.498   -13352.498     256.7845     256.7845    31192.339    31192.339    2555.6957    2555.6957 
   41000   -13288.172   -13288.172   -13353.843   -13353.843    254.15302    254.15302    31209.209    31209.209    807.22305    807.22305 
Loop time of 14.634 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.904 ns/day, 4.065 hours/ns, 68.334 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.401     | 14.401     | 14.401     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079691   | 0.079691   | 0.079691   |   0.0 |  0.54
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12404    | 0.12404    | 0.12404    |   0.0 |  0.85
Other   |            | 0.02883    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6859 ave 6859 max 6859 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:  551612 ave 551612 max 551612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551612
Ave neighs/atom = 275.806
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 = 253.4193907556, Press = -0.93550207871824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13288.172   -13288.172   -13353.843   -13353.843    254.15302    254.15302    31209.209    31209.209    807.22305    807.22305 
   42000   -13287.998   -13287.998    -13352.58    -13352.58    249.94233    249.94233     31219.75     31219.75   -4.6949902   -4.6949902 
Loop time of 16.4132 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.264 ns/day, 4.559 hours/ns, 60.927 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.236     | 16.236     | 16.236     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059787   | 0.059787   | 0.059787   |   0.0 |  0.36
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10458    | 0.10458    | 0.10458    |   0.0 |  0.64
Other   |            | 0.0127     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6857 ave 6857 max 6857 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:  551338 ave 551338 max 551338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551338
Ave neighs/atom = 275.669
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 = 253.411671141527, Press = -1.34196099414834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13287.998   -13287.998    -13352.58    -13352.58    249.94233    249.94233     31219.75     31219.75   -4.6949902   -4.6949902 
   43000   -13288.138   -13288.138   -13353.075   -13353.075    251.31289    251.31289    31238.551    31238.551   -1643.2204   -1643.2204 
Loop time of 18.4889 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.673 ns/day, 5.136 hours/ns, 54.086 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.313     | 18.313     | 18.313     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059225   | 0.059225   | 0.059225   |   0.0 |  0.32
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10446    | 0.10446    | 0.10446    |   0.0 |  0.56
Other   |            | 0.01265    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6859 ave 6859 max 6859 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:  551194 ave 551194 max 551194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551194
Ave neighs/atom = 275.597
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 = 253.331966776382, Press = -1.10316949714815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13288.138   -13288.138   -13353.075   -13353.075    251.31289    251.31289    31238.551    31238.551   -1643.2204   -1643.2204 
   44000   -13289.448   -13289.448   -13352.825   -13352.825     245.2778     245.2778    31234.733    31234.733   -1536.0376   -1536.0376 
Loop time of 19.2918 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.479 ns/day, 5.359 hours/ns, 51.835 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.933     | 18.933     | 18.933     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099295   | 0.099295   | 0.099295   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24612    | 0.24612    | 0.24612    |   0.0 |  1.28
Other   |            | 0.01307    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6842 ave 6842 max 6842 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:  551210 ave 551210 max 551210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551210
Ave neighs/atom = 275.605
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 = 253.329821128755, Press = 0.221483612616344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13289.448   -13289.448   -13352.825   -13352.825     245.2778     245.2778    31234.733    31234.733   -1536.0376   -1536.0376 
   45000   -13286.875   -13286.875   -13353.737   -13353.737     258.7635     258.7635    31213.984    31213.984    414.29645    414.29645 
Loop time of 19.2684 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.484 ns/day, 5.352 hours/ns, 51.898 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.958     | 18.958     | 18.958     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14642    | 0.14642    | 0.14642    |   0.0 |  0.76
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1316     | 0.1316     | 0.1316     |   0.0 |  0.68
Other   |            | 0.03258    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6854 ave 6854 max 6854 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:  550818 ave 550818 max 550818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550818
Ave neighs/atom = 275.409
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 = 253.300194452029, Press = 0.208047543215484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13286.875   -13286.875   -13353.737   -13353.737     258.7635     258.7635    31213.984    31213.984    414.29645    414.29645 
   46000   -13290.184   -13290.184   -13354.572   -13354.572    249.18826    249.18826    31189.736    31189.736    2483.1633    2483.1633 
Loop time of 19.2811 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.481 ns/day, 5.356 hours/ns, 51.864 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.005     | 19.005     | 19.005     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079274   | 0.079274   | 0.079274   |   0.0 |  0.41
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16398    | 0.16398    | 0.16398    |   0.0 |  0.85
Other   |            | 0.0327     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6842 ave 6842 max 6842 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:  551508 ave 551508 max 551508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551508
Ave neighs/atom = 275.754
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 = 253.24263971007, Press = -0.231138546094066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13290.184   -13290.184   -13354.572   -13354.572    249.18826    249.18826    31189.736    31189.736    2483.1633    2483.1633 
   47000   -13288.641   -13288.641   -13351.686   -13351.686    243.99232    243.99232    31204.171    31204.171    1505.5735    1505.5735 
Loop time of 18.532 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.662 ns/day, 5.148 hours/ns, 53.961 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.316     | 18.316     | 18.316     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079276   | 0.079276   | 0.079276   |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12423    | 0.12423    | 0.12423    |   0.0 |  0.67
Other   |            | 0.01252    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6818 ave 6818 max 6818 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:  551704 ave 551704 max 551704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551704
Ave neighs/atom = 275.852
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 = 253.236253521733, Press = -1.20962799185197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -13288.641   -13288.641   -13351.686   -13351.686    243.99232    243.99232    31204.171    31204.171    1505.5735    1505.5735 
   48000   -13287.441   -13287.441   -13352.687   -13352.687    252.50595    252.50595    31243.524    31243.524   -2094.2171   -2094.2171 
Loop time of 17.4973 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.938 ns/day, 4.860 hours/ns, 57.152 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    | 17.321     | 17.321     | 17.321     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039013   | 0.039013   | 0.039013   |   0.0 |  0.22
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12494    | 0.12494    | 0.12494    |   0.0 |  0.71
Other   |            | 0.01262    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6838 ave 6838 max 6838 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:  551402 ave 551402 max 551402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551402
Ave neighs/atom = 275.701
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 = 253.220407240867, Press = -1.26062529912518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13287.441   -13287.441   -13352.687   -13352.687    252.50595    252.50595    31243.524    31243.524   -2094.2171   -2094.2171 
   49000   -13286.519   -13286.519   -13351.679   -13351.679    252.17723    252.17723    31255.637    31255.637   -3108.3283   -3108.3283 
Loop time of 17.41 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.963 ns/day, 4.836 hours/ns, 57.438 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.073     | 17.073     | 17.073     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059394   | 0.059394   | 0.059394   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26473    | 0.26473    | 0.26473    |   0.0 |  1.52
Other   |            | 0.01255    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6838 ave 6838 max 6838 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:  551068 ave 551068 max 551068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551068
Ave neighs/atom = 275.534
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31219.5046455816

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0