# 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 5.402734100818634*${_u_distance}
variable latticeconst_converted equal 5.402734100818634*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.40273410081863
Lattice spacing in x,y,z = 5.40273 5.40273 5.40273
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.0273 54.0273 54.0273)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000764847 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 157703.30026003    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 157703.30026003/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 157703.30026003/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 157703.30026003/(1*1*${_u_distance})
variable      V0_metal equal 157703.30026003/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 157703.30026003*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 157703.30026003 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.19615
  ghost atom cutoff = 8.19615
  binsize = 4.09807, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36721.989   -36721.989   -37025.092   -37025.092       293.15       293.15     157703.3     157703.3    2052.9135    2052.9135 
    1000   -36387.535   -36387.535   -36710.795   -36710.795    312.64504    312.64504    158347.96    158347.96   -388.42046   -388.42046 
Loop time of 46.3434 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.864 ns/day, 12.873 hours/ns, 21.578 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.64      | 45.64      | 45.64      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11854    | 0.11854    | 0.11854    |   0.0 |  0.26
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.54394    | 0.54394    | 0.54394    |   0.0 |  1.17
Other   |            | 0.0405     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    488000 ave 488000 max 488000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488000
Ave neighs/atom = 61
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36387.535   -36387.535   -36710.795   -36710.795    312.64504    312.64504    158347.96    158347.96   -388.42046   -388.42046 
    2000   -36423.367   -36423.367    -36705.84    -36705.84     273.1968     273.1968    158372.28    158372.28   -643.77284   -643.77284 
Loop time of 47.1688 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.832 ns/day, 13.102 hours/ns, 21.200 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.467     | 46.467     | 46.467     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099201   | 0.099201   | 0.099201   |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.54118    | 0.54118    | 0.54118    |   0.0 |  1.15
Other   |            | 0.0617     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10314 ave 10314 max 10314 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485301 ave 485301 max 485301 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485301
Ave neighs/atom = 60.6626
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36423.367   -36423.367    -36705.84    -36705.84     273.1968     273.1968    158372.28    158372.28   -643.77284   -643.77284 
    3000   -36404.457   -36404.457   -36710.935   -36710.935    296.41398    296.41398    158253.08    158253.08    227.38095    227.38095 
Loop time of 42.9178 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.013 ns/day, 11.922 hours/ns, 23.300 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.237     | 42.237     | 42.237     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11802    | 0.11802    | 0.11802    |   0.0 |  0.27
Output  | 0.00012088 | 0.00012088 | 0.00012088 |   0.0 |  0.00
Modify  | 0.50218    | 0.50218    | 0.50218    |   0.0 |  1.17
Other   |            | 0.06084    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10295 ave 10295 max 10295 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485174 ave 485174 max 485174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485174
Ave neighs/atom = 60.6467
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36404.457   -36404.457   -36710.935   -36710.935    296.41398    296.41398    158253.08    158253.08    227.38095    227.38095 
    4000   -36412.782   -36412.782   -36718.951   -36718.951     296.1157     296.1157    158292.38    158292.38   -69.645383   -69.645383 
Loop time of 42.1138 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.052 ns/day, 11.698 hours/ns, 23.745 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.486     | 41.486     | 41.486     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096143   | 0.096143   | 0.096143   |   0.0 |  0.23
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.49139    | 0.49139    | 0.49139    |   0.0 |  1.17
Other   |            | 0.03972    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10377 ave 10377 max 10377 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485576 ave 485576 max 485576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485576
Ave neighs/atom = 60.697
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36412.782   -36412.782   -36718.951   -36718.951     296.1157     296.1157    158292.38    158292.38   -69.645383   -69.645383 
    5000   -36412.357   -36412.357   -36718.732   -36718.732    296.31465    296.31465    158303.92    158303.92   -139.82252   -139.82252 
Loop time of 42.308 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.042 ns/day, 11.752 hours/ns, 23.636 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.591     | 41.591     | 41.591     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18297    | 0.18297    | 0.18297    |   0.0 |  0.43
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45123    | 0.45123    | 0.45123    |   0.0 |  1.07
Other   |            | 0.08234    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10341 ave 10341 max 10341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485519 ave 485519 max 485519 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485519
Ave neighs/atom = 60.6899
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 = 292.204571545869, Press = 325.694492525081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36412.357   -36412.357   -36718.732   -36718.732    296.31465    296.31465    158303.92    158303.92   -139.82252   -139.82252 
    6000   -36410.294   -36410.294   -36710.771   -36710.771    290.61014    290.61014    158291.82    158291.82   -74.406229   -74.406229 
Loop time of 41.0226 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.106 ns/day, 11.395 hours/ns, 24.377 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    | 40.349     | 40.349     | 40.349     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.51107    | 0.51107    | 0.51107    |   0.0 |  1.25
Other   |            | 0.0618     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10357 ave 10357 max 10357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485506 ave 485506 max 485506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485506
Ave neighs/atom = 60.6882
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 = 293.02045747913, Press = 7.1994494753189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36410.294   -36410.294   -36710.771   -36710.771    290.61014    290.61014    158291.82    158291.82   -74.406229   -74.406229 
    7000   -36411.868   -36411.868   -36719.448   -36719.448    297.48008    297.48008    158363.25    158363.25    -467.9736    -467.9736 
Loop time of 40.4222 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.137 ns/day, 11.228 hours/ns, 24.739 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.729     | 39.729     | 39.729     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10158    | 0.10158    | 0.10158    |   0.0 |  0.25
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.53091    | 0.53091    | 0.53091    |   0.0 |  1.31
Other   |            | 0.06114    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10318 ave 10318 max 10318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485083 ave 485083 max 485083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485083
Ave neighs/atom = 60.6354
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 = 293.163552359357, Press = 9.03037759513176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36411.868   -36411.868   -36719.448   -36719.448    297.48008    297.48008    158363.25    158363.25    -467.9736    -467.9736 
    8000   -36408.688   -36408.688   -36716.272   -36716.272    297.48403    297.48403    158259.07    158259.07    199.54079    199.54079 
Loop time of 40.8871 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.113 ns/day, 11.358 hours/ns, 24.458 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.238     | 40.238     | 40.238     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11892    | 0.11892    | 0.11892    |   0.0 |  0.29
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.44802    | 0.44802    | 0.44802    |   0.0 |  1.10
Other   |            | 0.0818     |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10304 ave 10304 max 10304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485631 ave 485631 max 485631 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485631
Ave neighs/atom = 60.7039
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 = 293.002902171938, Press = 10.8185568656215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36408.688   -36408.688   -36716.272   -36716.272    297.48403    297.48403    158259.07    158259.07    199.54079    199.54079 
    9000   -36414.835   -36414.835   -36717.153   -36717.153    292.39017    292.39017    158210.08    158210.08     517.3083     517.3083 
Loop time of 39.2329 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.202 ns/day, 10.898 hours/ns, 25.489 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.544     | 38.544     | 38.544     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099015   | 0.099015   | 0.099015   |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50839    | 0.50839    | 0.50839    |   0.0 |  1.30
Other   |            | 0.08163    |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10307 ave 10307 max 10307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485464 ave 485464 max 485464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485464
Ave neighs/atom = 60.683
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 = 293.112235841615, Press = 0.697992141279084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36414.835   -36414.835   -36717.153   -36717.153    292.39017    292.39017    158210.08    158210.08     517.3083     517.3083 
   10000   -36406.864   -36406.864   -36712.983   -36712.983    296.06726    296.06726    158431.74    158431.74   -1121.2495   -1121.2495 
Loop time of 42.6935 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.024 ns/day, 11.859 hours/ns, 23.423 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.007     | 42.007     | 42.007     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13797    | 0.13797    | 0.13797    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.48806    | 0.48806    | 0.48806    |   0.0 |  1.14
Other   |            | 0.06085    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10318 ave 10318 max 10318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485621 ave 485621 max 485621 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485621
Ave neighs/atom = 60.7026
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 = 293.135542304904, Press = 2.08397306964126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36406.864   -36406.864   -36712.983   -36712.983    296.06726    296.06726    158431.74    158431.74   -1121.2495   -1121.2495 
   11000   -36409.656   -36409.656   -36713.194   -36713.194    293.57071    293.57071    158259.86    158259.86    199.14809    199.14809 
Loop time of 43.4865 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.987 ns/day, 12.080 hours/ns, 22.996 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.815     | 42.815     | 42.815     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13638    | 0.13638    | 0.13638    |   0.0 |  0.31
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.45303    | 0.45303    | 0.45303    |   0.0 |  1.04
Other   |            | 0.08231    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10275 ave 10275 max 10275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485091 ave 485091 max 485091 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485091
Ave neighs/atom = 60.6364
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 = 293.147526411178, Press = 8.00248304792055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36409.656   -36409.656   -36713.194   -36713.194    293.57071    293.57071    158259.86    158259.86    199.14809    199.14809 
   12000   -36413.843   -36413.843   -36712.956   -36712.956    289.29055    289.29055    158209.94    158209.94    521.84988    521.84988 
Loop time of 40.1691 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.151 ns/day, 11.158 hours/ns, 24.895 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.494     | 39.494     | 39.494     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14274    | 0.14274    | 0.14274    |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49086    | 0.49086    | 0.49086    |   0.0 |  1.22
Other   |            | 0.04142    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10322 ave 10322 max 10322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485474 ave 485474 max 485474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485474
Ave neighs/atom = 60.6842
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 = 293.345378015001, Press = 0.939266316893539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36413.843   -36413.843   -36712.956   -36712.956    289.29055    289.29055    158209.94    158209.94    521.84988    521.84988 
   13000   -36412.243   -36412.243   -36712.973   -36712.973    290.85502    290.85502    158366.55    158366.55   -600.22662   -600.22662 
Loop time of 38.6098 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.238 ns/day, 10.725 hours/ns, 25.900 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.935     | 37.935     | 37.935     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11054    | 0.11054    | 0.11054    |   0.0 |  0.29
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.48168    | 0.48168    | 0.48168    |   0.0 |  1.25
Other   |            | 0.08214    |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10361 ave 10361 max 10361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485448 ave 485448 max 485448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485448
Ave neighs/atom = 60.681
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 = 293.363347544466, Press = 1.971070119367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36412.243   -36412.243   -36712.973   -36712.973    290.85502    290.85502    158366.55    158366.55   -600.22662   -600.22662 
   14000   -36414.983   -36414.983     -36718.7     -36718.7     293.7437     293.7437    158198.31    158198.31    660.07582    660.07582 
Loop time of 39.3466 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.196 ns/day, 10.930 hours/ns, 25.415 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.692     | 38.692     | 38.692     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11995    | 0.11995    | 0.11995    |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.49221    | 0.49221    | 0.49221    |   0.0 |  1.25
Other   |            | 0.04223    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10324 ave 10324 max 10324 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485270 ave 485270 max 485270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485270
Ave neighs/atom = 60.6587
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 = 293.166402762284, Press = 3.5033316850238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36414.983   -36414.983     -36718.7     -36718.7     293.7437     293.7437    158198.31    158198.31    660.07582    660.07582 
   15000   -36410.216   -36410.216   -36715.152   -36715.152    294.92334    294.92334     158313.2     158313.2   -188.69489   -188.69489 
Loop time of 36.4417 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.798     | 35.798     | 35.798     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15028    | 0.15028    | 0.15028    |   0.0 |  0.41
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45137    | 0.45137    | 0.45137    |   0.0 |  1.24
Other   |            | 0.04252    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10385 ave 10385 max 10385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485679 ave 485679 max 485679 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485679
Ave neighs/atom = 60.7099
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 = 293.142685349485, Press = 0.303033529351584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36410.216   -36410.216   -36715.152   -36715.152    294.92334    294.92334     158313.2     158313.2   -188.69489   -188.69489 
   16000   -36410.903   -36410.903   -36714.709   -36714.709    293.83015    293.83015    158286.24    158286.24    3.2297328    3.2297328 
Loop time of 38.6333 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.236 ns/day, 10.731 hours/ns, 25.884 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.9       | 37.9       | 37.9       |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15698    | 0.15698    | 0.15698    |   0.0 |  0.41
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51337    | 0.51337    | 0.51337    |   0.0 |  1.33
Other   |            | 0.0624     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10297 ave 10297 max 10297 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485381 ave 485381 max 485381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485381
Ave neighs/atom = 60.6726
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 = 293.137832056379, Press = 3.57916944517998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36410.903   -36410.903   -36714.709   -36714.709    293.83015    293.83015    158286.24    158286.24    3.2297328    3.2297328 
   17000   -36409.501   -36409.501   -36712.567   -36712.567    293.11403    293.11403    158199.61    158199.61    673.57293    673.57293 
Loop time of 38.0432 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.271 ns/day, 10.568 hours/ns, 26.286 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.407     | 37.407     | 37.407     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1202     | 0.1202     | 0.1202     |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.47302    | 0.47302    | 0.47302    |   0.0 |  1.24
Other   |            | 0.04262    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10356 ave 10356 max 10356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485279 ave 485279 max 485279 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485279
Ave neighs/atom = 60.6599
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 = 293.131776625692, Press = -1.10185519902866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36409.501   -36409.501   -36712.567   -36712.567    293.11403    293.11403    158199.61    158199.61    673.57293    673.57293 
   18000   -36413.841   -36413.841   -36711.993   -36711.993    288.36111    288.36111    158370.14    158370.14   -609.76857   -609.76857 
Loop time of 40.3922 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.139 ns/day, 11.220 hours/ns, 24.757 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.653     | 39.653     | 39.653     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.30
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.53411    | 0.53411    | 0.53411    |   0.0 |  1.32
Other   |            | 0.08376    |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10345 ave 10345 max 10345 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485477 ave 485477 max 485477 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485477
Ave neighs/atom = 60.6846
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 = 293.16309909834, Press = 1.64346783688027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36413.841   -36413.841   -36711.993   -36711.993    288.36111    288.36111    158370.14    158370.14   -609.76857   -609.76857 
   19000   -36412.705   -36412.705   -36713.306   -36713.306    290.73024    290.73024    158221.53    158221.53    421.79405    421.79405 
Loop time of 36.3602 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.376 ns/day, 10.100 hours/ns, 27.503 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.67      | 35.67      | 35.67      |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.52704    | 0.52704    | 0.52704    |   0.0 |  1.45
Other   |            | 0.04227    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10347 ave 10347 max 10347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485303 ave 485303 max 485303 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485303
Ave neighs/atom = 60.6629
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 = 293.182139264924, Press = 1.34441349783158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36412.705   -36412.705   -36713.306   -36713.306    290.73024    290.73024    158221.53    158221.53    421.79405    421.79405 
   20000   -36413.535   -36413.535   -36715.749   -36715.749    292.29029    292.29029    158305.15    158305.15   -114.21239   -114.21239 
Loop time of 39.3043 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.198 ns/day, 10.918 hours/ns, 25.443 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.695     | 38.695     | 38.695     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11169    | 0.11169    | 0.11169    |   0.0 |  0.28
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.4553     | 0.4553     | 0.4553     |   0.0 |  1.16
Other   |            | 0.04254    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10374 ave 10374 max 10374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485461 ave 485461 max 485461 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485461
Ave neighs/atom = 60.6826
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 = 293.091698449839, Press = 0.504846992127589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36413.535   -36413.535   -36715.749   -36715.749    292.29029    292.29029    158305.15    158305.15   -114.21239   -114.21239 
   21000   -36412.158   -36412.158   -36712.004   -36712.004    289.99995    289.99995    158285.32    158285.32    33.309849    33.309849 
Loop time of 39.4808 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.188 ns/day, 10.967 hours/ns, 25.329 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.86      | 38.86      | 38.86      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082127   | 0.082127   | 0.082127   |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45534    | 0.45534    | 0.45534    |   0.0 |  1.15
Other   |            | 0.08294    |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10327 ave 10327 max 10327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485411 ave 485411 max 485411 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485411
Ave neighs/atom = 60.6764
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 = 293.101063034352, Press = 1.42255768758044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36412.158   -36412.158   -36712.004   -36712.004    289.99995    289.99995    158285.32    158285.32    33.309849    33.309849 
   22000   -36411.565   -36411.565   -36714.889   -36714.889    293.36413    293.36413    158293.09    158293.09    34.699237    34.699237 
Loop time of 48.3758 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.786 ns/day, 13.438 hours/ns, 20.672 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.529     | 47.529     | 47.529     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13765    | 0.13765    | 0.13765    |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.66889    | 0.66889    | 0.66889    |   0.0 |  1.38
Other   |            | 0.04066    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10321 ave 10321 max 10321 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485272 ave 485272 max 485272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485272
Ave neighs/atom = 60.659
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 = 293.069162961435, Press = 1.10941881101861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36411.565   -36411.565   -36714.889   -36714.889    293.36413    293.36413    158293.09    158293.09    34.699237    34.699237 
   23000   -36418.071   -36418.071   -36716.742   -36716.742    288.86346    288.86346    158196.67    158196.67    608.45857    608.45857 
Loop time of 51.9165 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.664 ns/day, 14.421 hours/ns, 19.262 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.146     | 51.146     | 51.146     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11501    | 0.11501    | 0.11501    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57551    | 0.57551    | 0.57551    |   0.0 |  1.11
Other   |            | 0.07945    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10320 ave 10320 max 10320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485403 ave 485403 max 485403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485403
Ave neighs/atom = 60.6754
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 = 293.03656332548, Press = 0.900061655226762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36418.071   -36418.071   -36716.742   -36716.742    288.86346    288.86346    158196.67    158196.67    608.45857    608.45857 
   24000   -36409.154   -36409.154   -36718.094   -36718.094     298.7956     298.7956    158399.84    158399.84    -858.9997    -858.9997 
Loop time of 46.9483 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.840 ns/day, 13.041 hours/ns, 21.300 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.177     | 46.177     | 46.177     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1668     | 0.1668     | 0.1668     |   0.0 |  0.36
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.52466    | 0.52466    | 0.52466    |   0.0 |  1.12
Other   |            | 0.07987    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10354 ave 10354 max 10354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485587 ave 485587 max 485587 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485587
Ave neighs/atom = 60.6984
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 = 292.976484875841, Press = -0.55923314772278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36409.154   -36409.154   -36718.094   -36718.094     298.7956     298.7956    158399.84    158399.84    -858.9997    -858.9997 
   25000   -36415.134   -36415.134   -36718.932   -36718.932    293.82249    293.82249    158310.15    158310.15   -89.985856   -89.985856 
Loop time of 52.6055 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.642 ns/day, 14.613 hours/ns, 19.009 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.558     | 51.558     | 51.558     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09396    | 0.09396    | 0.09396    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.85459    | 0.85459    | 0.85459    |   0.0 |  1.62
Other   |            | 0.09837    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10274 ave 10274 max 10274 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485417 ave 485417 max 485417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485417
Ave neighs/atom = 60.6771
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 = 292.973861681474, Press = 1.55343347195957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36415.134   -36415.134   -36718.932   -36718.932    293.82249    293.82249    158310.15    158310.15   -89.985856   -89.985856 
   26000   -36412.019   -36412.019   -36716.017   -36716.017    294.01556    294.01556     158247.3     158247.3    296.77497    296.77497 
Loop time of 53.8878 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 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    | 52.987     | 52.987     | 52.987     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13556    | 0.13556    | 0.13556    |   0.0 |  0.25
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.706      | 0.706      | 0.706      |   0.0 |  1.31
Other   |            | 0.05921    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10333 ave 10333 max 10333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485539 ave 485539 max 485539 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485539
Ave neighs/atom = 60.6924
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 = 292.958699124542, Press = 0.583190429869966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36412.019   -36412.019   -36716.017   -36716.017    294.01556    294.01556     158247.3     158247.3    296.77497    296.77497 
   27000   -36406.095   -36406.095   -36711.647   -36711.647    295.51875    295.51875    158350.45    158350.45   -411.28588   -411.28588 
Loop time of 52.9758 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.631 ns/day, 14.715 hours/ns, 18.877 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.031     | 52.031     | 52.031     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27817    | 0.27817    | 0.27817    |   0.0 |  0.53
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.6268     | 0.6268     | 0.6268     |   0.0 |  1.18
Other   |            | 0.03981    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10332 ave 10332 max 10332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485472 ave 485472 max 485472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485472
Ave neighs/atom = 60.684
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 = 292.948881484865, Press = 0.356339437455909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36406.095   -36406.095   -36711.647   -36711.647    295.51875    295.51875    158350.45    158350.45   -411.28588   -411.28588 
   28000   -36413.731   -36413.731   -36715.403   -36715.403    291.76587    291.76587    158296.33    158296.33   -60.543355   -60.543355 
Loop time of 49.7907 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.735 ns/day, 13.831 hours/ns, 20.084 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    | 48.835     | 48.835     | 48.835     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16734    | 0.16734    | 0.16734    |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.67828    | 0.67828    | 0.67828    |   0.0 |  1.36
Other   |            | 0.1098     |            |       |  0.22

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10326 ave 10326 max 10326 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485372 ave 485372 max 485372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485372
Ave neighs/atom = 60.6715
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 = 292.986461957679, Press = 1.06401259519102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36413.731   -36413.731   -36715.403   -36715.403    291.76587    291.76587    158296.33    158296.33   -60.543355   -60.543355 
   29000   -36414.323   -36414.323   -36715.261   -36715.261    291.05647    291.05647    158246.12    158246.12     364.3842     364.3842 
Loop time of 45.9474 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.193     | 45.193     | 45.193     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13048    | 0.13048    | 0.13048    |   0.0 |  0.28
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.5449     | 0.5449     | 0.5449     |   0.0 |  1.19
Other   |            | 0.07945    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10337 ave 10337 max 10337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485460 ave 485460 max 485460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485460
Ave neighs/atom = 60.6825
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 = 293.027621867835, Press = 0.491317420921201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36414.323   -36414.323   -36715.261   -36715.261    291.05647    291.05647    158246.12    158246.12     364.3842     364.3842 
   30000   -36406.389   -36406.389   -36712.266   -36712.266    295.83301    295.83301    158376.99    158376.99   -629.45008   -629.45008 
Loop time of 52.6352 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.641 ns/day, 14.621 hours/ns, 18.999 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.846     | 51.846     | 51.846     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17567    | 0.17567    | 0.17567    |   0.0 |  0.33
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.57354    | 0.57354    | 0.57354    |   0.0 |  1.09
Other   |            | 0.03979    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10335 ave 10335 max 10335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485598 ave 485598 max 485598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485598
Ave neighs/atom = 60.6998
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 = 293.037250470094, Press = 0.538546101747104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36406.389   -36406.389   -36712.266   -36712.266    295.83301    295.83301    158376.99    158376.99   -629.45008   -629.45008 
   31000    -36414.03    -36414.03    -36719.26    -36719.26    295.20655    295.20655    158182.53    158182.53     766.5757     766.5757 
Loop time of 49.1374 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.758 ns/day, 13.649 hours/ns, 20.351 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.343     | 48.343     | 48.343     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11613    | 0.11613    | 0.11613    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6187     | 0.6187     | 0.6187     |   0.0 |  1.26
Other   |            | 0.05961    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10325 ave 10325 max 10325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485287 ave 485287 max 485287 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485287
Ave neighs/atom = 60.6609
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 = 293.046885601201, Press = 1.3585253753364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -36414.03    -36414.03    -36719.26    -36719.26    295.20655    295.20655    158182.53    158182.53     766.5757     766.5757 
   32000   -36403.842   -36403.842   -36711.005   -36711.005    297.07606    297.07606    158317.05    158317.05   -171.43401   -171.43401 
Loop time of 57.5906 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.500 ns/day, 15.997 hours/ns, 17.364 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    | 56.577     | 56.577     | 56.577     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25962    | 0.25962    | 0.25962    |   0.0 |  0.45
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68251    | 0.68251    | 0.68251    |   0.0 |  1.19
Other   |            | 0.0717     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10327 ave 10327 max 10327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485614 ave 485614 max 485614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485614
Ave neighs/atom = 60.7017
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 = 293.072443498181, Press = -0.342828092693538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36403.842   -36403.842   -36711.005   -36711.005    297.07606    297.07606    158317.05    158317.05   -171.43401   -171.43401 
   33000   -36411.605   -36411.605   -36715.941   -36715.941    294.34203    294.34203    158384.85    158384.85   -756.40674   -756.40674 
Loop time of 60.1461 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.437 ns/day, 16.707 hours/ns, 16.626 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    | 59.238     | 59.238     | 59.238     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28241    | 0.28241    | 0.28241    |   0.0 |  0.47
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.56349    | 0.56349    | 0.56349    |   0.0 |  0.94
Other   |            | 0.06211    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10333 ave 10333 max 10333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485328 ave 485328 max 485328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485328
Ave neighs/atom = 60.666
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 = 293.121106355304, Press = 1.01512572432438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36411.605   -36411.605   -36715.941   -36715.941    294.34203    294.34203    158384.85    158384.85   -756.40674   -756.40674 
   34000   -36403.403   -36403.403   -36710.617   -36710.617    297.12609    297.12609    158236.91    158236.91      428.976      428.976 
Loop time of 55.9408 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.544 ns/day, 15.539 hours/ns, 17.876 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.014     | 55.014     | 55.014     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11815    | 0.11815    | 0.11815    |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76599    | 0.76599    | 0.76599    |   0.0 |  1.37
Other   |            | 0.04278    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10332 ave 10332 max 10332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485543 ave 485543 max 485543 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485543
Ave neighs/atom = 60.6929
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 = 293.151413345707, Press = 0.687742104641973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36403.403   -36403.403   -36710.617   -36710.617    297.12609    297.12609    158236.91    158236.91      428.976      428.976 
   35000   -36413.568   -36413.568   -36715.831   -36715.831     292.3372     292.3372    158326.04    158326.04   -325.52535   -325.52535 
Loop time of 56.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.529 ns/day, 15.692 hours/ns, 17.702 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.485     | 55.485     | 55.485     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12333    | 0.12333    | 0.12333    |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.75938    | 0.75938    | 0.75938    |   0.0 |  1.34
Other   |            | 0.1243     |            |       |  0.22

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10308 ave 10308 max 10308 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485389 ave 485389 max 485389 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485389
Ave neighs/atom = 60.6736
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 = 293.169090024371, Press = 0.510833885548299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -36413.568   -36413.568   -36715.831   -36715.831     292.3372     292.3372    158326.04    158326.04   -325.52535   -325.52535 
   36000   -36414.362   -36414.362   -36720.109   -36720.109    295.70719    295.70719    158282.72    158282.72    33.356798    33.356798 
Loop time of 56.9204 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.518 ns/day, 15.811 hours/ns, 17.568 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.035     | 56.035     | 56.035     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1608     | 0.1608     | 0.1608     |   0.0 |  0.28
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.68272    | 0.68272    | 0.68272    |   0.0 |  1.20
Other   |            | 0.0416     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10293 ave 10293 max 10293 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485239 ave 485239 max 485239 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485239
Ave neighs/atom = 60.6549
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 = 293.159476650848, Press = 0.845703275220915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -36414.362   -36414.362   -36720.109   -36720.109    295.70719    295.70719    158282.72    158282.72    33.356798    33.356798 
   37000   -36408.664   -36408.664   -36713.078   -36713.078    294.41823    294.41823    158214.01    158214.01    563.00753    563.00753 
Loop time of 61.5145 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.405 ns/day, 17.087 hours/ns, 16.256 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.374     | 60.374     | 60.374     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17964    | 0.17964    | 0.17964    |   0.0 |  0.29
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.87401    | 0.87401    | 0.87401    |   0.0 |  1.42
Other   |            | 0.08718    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10305 ave 10305 max 10305 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    485469 ave 485469 max 485469 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485469
Ave neighs/atom = 60.6836
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
158288.761260284

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0