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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.089974194765093*${_u_distance}
variable latticeconst_converted equal 4.089974194765093*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997419476509
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000448942 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6339905204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6339905204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6339905204 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -11258.86    -11258.86   -11400.054   -11400.054       273.15       273.15    68416.634    68416.634    2204.3332    2204.3332 
    1000   -11113.518   -11113.518   -11256.867   -11256.867     277.3168     277.3168    69525.755    69525.755    923.94573    923.94573 
Loop time of 23.0185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.754 ns/day, 6.394 hours/ns, 43.443 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.448     | 22.448     | 22.448     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12803    | 0.12803    | 0.12803    |   0.0 |  0.56
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38865    | 0.38865    | 0.38865    |   0.0 |  1.69
Other   |            | 0.05353    |            |       |  0.23

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11113.518   -11113.518   -11256.867   -11256.867     277.3168     277.3168    69525.755    69525.755    923.94573    923.94573 
    2000   -11125.813   -11125.813   -11265.083   -11265.083    269.42875    269.42875    69533.113    69533.113   -228.79402   -228.79402 
Loop time of 27.1579 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.181 ns/day, 7.544 hours/ns, 36.822 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.663     | 26.663     | 26.663     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097888   | 0.097888   | 0.097888   |   0.0 |  0.36
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35709    | 0.35709    | 0.35709    |   0.0 |  1.31
Other   |            | 0.04004    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535568 ave 535568 max 535568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535568
Ave neighs/atom = 133.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11125.813   -11125.813   -11265.083   -11265.083    269.42875    269.42875    69533.113    69533.113   -228.79402   -228.79402 
    3000   -11118.571   -11118.571   -11262.051   -11262.051    277.57164    277.57164    69504.994    69504.994    738.18091    738.18091 
Loop time of 28.0183 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.084 ns/day, 7.783 hours/ns, 35.691 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.352     | 27.352     | 27.352     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078418   | 0.078418   | 0.078418   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56719    | 0.56719    | 0.56719    |   0.0 |  2.02
Other   |            | 0.02032    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  535752 ave 535752 max 535752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535752
Ave neighs/atom = 133.938
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11118.571   -11118.571   -11262.051   -11262.051    277.57164    277.57164    69504.994    69504.994    738.18091    738.18091 
    4000   -11122.613   -11122.613   -11263.299   -11263.299    272.16781    272.16781    69517.836    69517.836    253.29554    253.29554 
Loop time of 27.2351 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.172 ns/day, 7.565 hours/ns, 36.717 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.739     | 26.739     | 26.739     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078388   | 0.078388   | 0.078388   |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.37796    | 0.37796    | 0.37796    |   0.0 |  1.39
Other   |            | 0.04022    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535656 ave 535656 max 535656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535656
Ave neighs/atom = 133.914
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11122.613   -11122.613   -11263.299   -11263.299    272.16781    272.16781    69517.836    69517.836    253.29554    253.29554 
    5000   -11124.273   -11124.273   -11265.634   -11265.634    273.47279    273.47279     69522.46     69522.46   -32.760248   -32.760248 
Loop time of 26.6958 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.415 hours/ns, 37.459 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.239     | 26.239     | 26.239     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07871    | 0.07871    | 0.07871    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33769    | 0.33769    | 0.33769    |   0.0 |  1.26
Other   |            | 0.04032    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  535710 ave 535710 max 535710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535710
Ave neighs/atom = 133.928
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 = 269.043556500057, Press = 147.127229877821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11124.273   -11124.273   -11265.634   -11265.634    273.47279    273.47279     69522.46     69522.46   -32.760248   -32.760248 
    6000   -11119.903   -11119.903   -11263.415   -11263.415    277.63402    277.63402     69511.76     69511.76    402.43712    402.43712 
Loop time of 25.8849 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.338 ns/day, 7.190 hours/ns, 38.633 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.424     | 25.424     | 25.424     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05798    | 0.05798    | 0.05798    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3523     | 0.3523     | 0.3523     |   0.0 |  1.36
Other   |            | 0.05011    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535716 ave 535716 max 535716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535716
Ave neighs/atom = 133.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.981629137738, Press = -0.522263766452247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11119.903   -11119.903   -11263.415   -11263.415    277.63402    277.63402     69511.76     69511.76    402.43712    402.43712 
    7000   -11122.651   -11122.651   -11264.725   -11264.725    274.85301    274.85301    69395.049    69395.049    2154.4692    2154.4692 
Loop time of 26.9779 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.494 hours/ns, 37.067 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.359     | 26.359     | 26.359     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13896    | 0.13896    | 0.13896    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44       | 0.44       | 0.44       |   0.0 |  1.63
Other   |            | 0.04029    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535764 ave 535764 max 535764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535764
Ave neighs/atom = 133.941
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.962750741151, Press = 3.76394039454352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11122.651   -11122.651   -11264.725   -11264.725    274.85301    274.85301    69395.049    69395.049    2154.4692    2154.4692 
    8000   -11122.117   -11122.117   -11262.488   -11262.488     271.5557     271.5557    69548.693    69548.693   -39.982423   -39.982423 
Loop time of 27.7804 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.110 ns/day, 7.717 hours/ns, 35.997 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.259     | 27.259     | 27.259     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11857    | 0.11857    | 0.11857    |   0.0 |  0.43
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.3826     | 0.3826     | 0.3826     |   0.0 |  1.38
Other   |            | 0.02041    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  536036 ave 536036 max 536036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536036
Ave neighs/atom = 134.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.024293210757, Press = -0.295782388467421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11122.117   -11122.117   -11262.488   -11262.488     271.5557     271.5557    69548.693    69548.693   -39.982423   -39.982423 
    9000   -11118.786   -11118.786   -11261.255   -11261.255    275.61709    275.61709     69529.37     69529.37     405.4531     405.4531 
Loop time of 24.8359 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.479 ns/day, 6.899 hours/ns, 40.264 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.104     | 24.104     | 24.104     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078077   | 0.078077   | 0.078077   |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.59398    | 0.59398    | 0.59398    |   0.0 |  2.39
Other   |            | 0.06005    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535636 ave 535636 max 535636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535636
Ave neighs/atom = 133.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.085851080574, Press = 3.89338093696085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11118.786   -11118.786   -11261.255   -11261.255    275.61709    275.61709     69529.37     69529.37     405.4531     405.4531 
   10000   -11125.251   -11125.251   -11264.064   -11264.064    268.54178    268.54178    69583.843    69583.843   -829.16642   -829.16642 
Loop time of 26.8695 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.464 hours/ns, 37.217 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.386     | 26.386     | 26.386     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13816    | 0.13816    | 0.13816    |   0.0 |  0.51
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.22293    | 0.22293    | 0.22293    |   0.0 |  0.83
Other   |            | 0.1222     |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535700 ave 535700 max 535700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535700
Ave neighs/atom = 133.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.915713261734, Press = 1.90054447002602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11125.251   -11125.251   -11264.064   -11264.064    268.54178    268.54178    69583.843    69583.843   -829.16642   -829.16642 
   11000   -11121.654   -11121.654   -11260.453   -11260.453    268.51647    268.51647    69550.812    69550.812    64.809194    64.809194 
Loop time of 28.3274 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.050 ns/day, 7.869 hours/ns, 35.302 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.836     | 27.836     | 27.836     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098541   | 0.098541   | 0.098541   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3522     | 0.3522     | 0.3522     |   0.0 |  1.24
Other   |            | 0.04019    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535618 ave 535618 max 535618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535618
Ave neighs/atom = 133.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.912817927051, Press = -3.66065179648378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11121.654   -11121.654   -11260.453   -11260.453    268.51647    268.51647    69550.812    69550.812    64.809194    64.809194 
   12000   -11123.473   -11123.473   -11264.827   -11264.827    273.45888    273.45888    69468.741    69468.741    886.98269    886.98269 
Loop time of 26.2388 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.293 ns/day, 7.289 hours/ns, 38.111 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.654     | 25.654     | 25.654     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07808    | 0.07808    | 0.07808    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48659    | 0.48659    | 0.48659    |   0.0 |  1.85
Other   |            | 0.02027    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535534 ave 535534 max 535534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535534
Ave neighs/atom = 133.883
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.653463182547, Press = -3.35889099935114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11123.473   -11123.473   -11264.827   -11264.827    273.45888    273.45888    69468.741    69468.741    886.98269    886.98269 
   13000   -11121.892   -11121.892   -11263.332   -11263.332    273.62541    273.62541    69499.883    69499.883    580.16005    580.16005 
Loop time of 26.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.235 ns/day, 7.419 hours/ns, 37.443 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.253     | 26.253     | 26.253     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078554   | 0.078554   | 0.078554   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33521    | 0.33521    | 0.33521    |   0.0 |  1.26
Other   |            | 0.04011    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  535864 ave 535864 max 535864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535864
Ave neighs/atom = 133.966
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.66274105344, Press = 1.79232290296615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11121.892   -11121.892   -11263.332   -11263.332    273.62541    273.62541    69499.883    69499.883    580.16005    580.16005 
   14000   -11123.939   -11123.939   -11267.114   -11267.114    276.98207    276.98207    69520.044    69520.044   -157.99495   -157.99495 
Loop time of 25.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.330 ns/day, 7.208 hours/ns, 38.539 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.326     | 25.326     | 25.326     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11845    | 0.11845    | 0.11845    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46328    | 0.46328    | 0.46328    |   0.0 |  1.79
Other   |            | 0.04063    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535758 ave 535758 max 535758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535758
Ave neighs/atom = 133.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.664485989119, Press = 3.46512983785814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11123.939   -11123.939   -11267.114   -11267.114    276.98207    276.98207    69520.044    69520.044   -157.99495   -157.99495 
   15000   -11120.465   -11120.465   -11262.129   -11262.129    274.05963    274.05963    69628.683    69628.683   -1275.2943   -1275.2943 
Loop time of 25.1469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.436 ns/day, 6.985 hours/ns, 39.766 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.6       | 24.6       | 24.6       |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13863    | 0.13863    | 0.13863    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35813    | 0.35813    | 0.35813    |   0.0 |  1.42
Other   |            | 0.05036    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535706 ave 535706 max 535706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535706
Ave neighs/atom = 133.927
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.682305407776, Press = 3.67715087868251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11120.465   -11120.465   -11262.129   -11262.129    274.05963    274.05963    69628.683    69628.683   -1275.2943   -1275.2943 
   16000   -11124.856   -11124.856   -11262.299   -11262.299    265.89279    265.89279    69630.592    69630.592   -1424.7762   -1424.7762 
Loop time of 25.4567 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.394 ns/day, 7.071 hours/ns, 39.282 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.995     | 24.995     | 24.995     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058715   | 0.058715   | 0.058715   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38205    | 0.38205    | 0.38205    |   0.0 |  1.50
Other   |            | 0.02074    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535606 ave 535606 max 535606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535606
Ave neighs/atom = 133.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.785207993403, Press = 2.83210105848618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11124.856   -11124.856   -11262.299   -11262.299    265.89279    265.89279    69630.592    69630.592   -1424.7762   -1424.7762 
   17000   -11119.538   -11119.538   -11260.603   -11260.603     272.8989     272.8989    69636.772    69636.772   -1301.5737   -1301.5737 
Loop time of 26.4827 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.263 ns/day, 7.356 hours/ns, 37.760 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.861     | 25.861     | 25.861     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13824    | 0.13824    | 0.13824    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42291    | 0.42291    | 0.42291    |   0.0 |  1.60
Other   |            | 0.06019    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535668 ave 535668 max 535668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535668
Ave neighs/atom = 133.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.690462039288, Press = 1.76697540831074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11119.538   -11119.538   -11260.603   -11260.603     272.8989     272.8989    69636.772    69636.772   -1301.5737   -1301.5737 
   18000   -11123.715   -11123.715   -11263.994   -11263.994    271.38009    271.38009    69528.553    69528.553   -26.128898   -26.128898 
Loop time of 25.4418 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.396 ns/day, 7.067 hours/ns, 39.305 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.882     | 24.882     | 24.882     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40181    | 0.40181    | 0.40181    |   0.0 |  1.58
Other   |            | 0.04014    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535568 ave 535568 max 535568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535568
Ave neighs/atom = 133.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.717175211919, Press = 2.27207964415529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11123.715   -11123.715   -11263.994   -11263.994    271.38009    271.38009    69528.553    69528.553   -26.128898   -26.128898 
   19000   -11118.773   -11118.773   -11261.637   -11261.637    276.37984    276.37984    69611.094    69611.094    -983.4261    -983.4261 
Loop time of 26.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.244 ns/day, 7.398 hours/ns, 37.547 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.045     | 26.045     | 26.045     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12567    | 0.12567    | 0.12567    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4021     | 0.4021     | 0.4021     |   0.0 |  1.51
Other   |            | 0.06054    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  535710 ave 535710 max 535710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535710
Ave neighs/atom = 133.928
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.867231534017, Press = 0.757032880158057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11118.773   -11118.773   -11261.637   -11261.637    276.37984    276.37984    69611.094    69611.094    -983.4261    -983.4261 
   20000   -11118.409   -11118.409   -11260.853   -11260.853    275.56773    275.56773    69643.665    69643.665   -1403.7215   -1403.7215 
Loop time of 26.9794 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.494 hours/ns, 37.065 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.343     | 26.343     | 26.343     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17852    | 0.17852    | 0.17852    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4368     | 0.4368     | 0.4368     |   0.0 |  1.62
Other   |            | 0.02055    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535660 ave 535660 max 535660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535660
Ave neighs/atom = 133.915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.886200432764, Press = -1.11055139295181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11118.409   -11118.409   -11260.853   -11260.853    275.56773    275.56773    69643.665    69643.665   -1403.7215   -1403.7215 
   21000   -11126.048   -11126.048   -11263.756   -11263.756    266.40483    266.40483    69505.048    69505.048     414.3451     414.3451 
Loop time of 25.6666 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.366 ns/day, 7.130 hours/ns, 38.961 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.048     | 25.048     | 25.048     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13779    | 0.13779    | 0.13779    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40091    | 0.40091    | 0.40091    |   0.0 |  1.56
Other   |            | 0.08033    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535604 ave 535604 max 535604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535604
Ave neighs/atom = 133.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.848499997212, Press = 0.179964239367206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11126.048   -11126.048   -11263.756   -11263.756    266.40483    266.40483    69505.048    69505.048     414.3451     414.3451 
   22000    -11122.16    -11122.16   -11262.694   -11262.694    271.87258    271.87258    69557.354    69557.354   -291.74369   -291.74369 
Loop time of 25.6777 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.365 ns/day, 7.133 hours/ns, 38.944 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.197     | 25.197     | 25.197     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15847    | 0.15847    | 0.15847    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30175    | 0.30175    | 0.30175    |   0.0 |  1.18
Other   |            | 0.02037    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535838 ave 535838 max 535838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535838
Ave neighs/atom = 133.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.904380657704, Press = 1.1615138241611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -11122.16    -11122.16   -11262.694   -11262.694    271.87258    271.87258    69557.354    69557.354   -291.74369   -291.74369 
   23000   -11122.742   -11122.742   -11265.059   -11265.059     275.3212     275.3212    69496.519    69496.519    447.27523    447.27523 
Loop time of 25.4481 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.395 ns/day, 7.069 hours/ns, 39.296 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.865     | 24.865     | 24.865     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4008     | 0.4008     | 0.4008     |   0.0 |  1.57
Other   |            | 0.06021    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535838 ave 535838 max 535838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535838
Ave neighs/atom = 133.959
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.874475480148, Press = 1.72355622312486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11122.742   -11122.742   -11265.059   -11265.059     275.3212     275.3212    69496.519    69496.519    447.27523    447.27523 
   24000    -11124.11    -11124.11   -11262.841   -11262.841     268.3845     268.3845    69529.574    69529.574    109.40318    109.40318 
Loop time of 26.3453 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.280 ns/day, 7.318 hours/ns, 37.957 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.826     | 25.826     | 25.826     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037827   | 0.037827   | 0.037827   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46085    | 0.46085    | 0.46085    |   0.0 |  1.75
Other   |            | 0.02013    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  535794 ave 535794 max 535794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535794
Ave neighs/atom = 133.948
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.948442487552, Press = 2.99253308996441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -11124.11    -11124.11   -11262.841   -11262.841     268.3845     268.3845    69529.574    69529.574    109.40318    109.40318 
   25000   -11119.547   -11119.547   -11263.258   -11263.258    278.01876    278.01876    69569.889    69569.889   -484.36866   -484.36866 
Loop time of 24.7311 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.494 ns/day, 6.870 hours/ns, 40.435 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    | 24.16      | 24.16      | 24.16      |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078253   | 0.078253   | 0.078253   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45246    | 0.45246    | 0.45246    |   0.0 |  1.83
Other   |            | 0.04027    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535692 ave 535692 max 535692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535692
Ave neighs/atom = 133.923
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.032205694556, Press = 1.84519952918239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11119.547   -11119.547   -11263.258   -11263.258    278.01876    278.01876    69569.889    69569.889   -484.36866   -484.36866 
   26000   -11127.288   -11127.288   -11265.254   -11265.254     266.9048     266.9048    69517.795    69517.795    12.036091    12.036091 
Loop time of 24.9535 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.462 ns/day, 6.932 hours/ns, 40.074 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.502     | 24.502     | 24.502     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05824    | 0.05824    | 0.05824    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31253    | 0.31253    | 0.31253    |   0.0 |  1.25
Other   |            | 0.0803     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  535726 ave 535726 max 535726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535726
Ave neighs/atom = 133.931
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.030976799839, Press = 0.445958214781652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11127.288   -11127.288   -11265.254   -11265.254     266.9048     266.9048    69517.795    69517.795    12.036091    12.036091 
   27000   -11120.121   -11120.121   -11264.577   -11264.577    279.46086    279.46086    69442.882    69442.882    1394.9955    1394.9955 
Loop time of 23.9772 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.603 ns/day, 6.660 hours/ns, 41.706 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.507     | 23.507     | 23.507     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077996   | 0.077996   | 0.077996   |   0.0 |  0.33
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.33146    | 0.33146    | 0.33146    |   0.0 |  1.38
Other   |            | 0.06035    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535698 ave 535698 max 535698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535698
Ave neighs/atom = 133.924
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.986714367173, Press = 0.514405183721987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11120.121   -11120.121   -11264.577   -11264.577    279.46086    279.46086    69442.882    69442.882    1394.9955    1394.9955 
   28000   -11118.178   -11118.178   -11260.005   -11260.005    274.37417    274.37417    69543.404    69543.404    314.23148    314.23148 
Loop time of 24.3636 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.546 ns/day, 6.768 hours/ns, 41.045 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.904     | 23.904     | 23.904     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058095   | 0.058095   | 0.058095   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3615     | 0.3615     | 0.3615     |   0.0 |  1.48
Other   |            | 0.04036    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535918 ave 535918 max 535918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535918
Ave neighs/atom = 133.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.069774457705, Press = 1.68500306523528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11118.178   -11118.178   -11260.005   -11260.005    274.37417    274.37417    69543.404    69543.404    314.23148    314.23148 
   29000   -11120.853   -11120.853     -11262.4     -11262.4    273.83179    273.83179    69502.388    69502.388    688.72499    688.72499 
Loop time of 25.0604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.448 ns/day, 6.961 hours/ns, 39.904 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.59      | 24.59      | 24.59      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098059   | 0.098059   | 0.098059   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3315     | 0.3315     | 0.3315     |   0.0 |  1.32
Other   |            | 0.04031    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535608 ave 535608 max 535608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535608
Ave neighs/atom = 133.902
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.10045602958, Press = 0.644706797387524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11120.853   -11120.853     -11262.4     -11262.4    273.83179    273.83179    69502.388    69502.388    688.72499    688.72499 
   30000   -11122.457   -11122.457   -11262.889   -11262.889    271.67547    271.67547    69505.178    69505.178    508.50524    508.50524 
Loop time of 25.4103 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.400 ns/day, 7.058 hours/ns, 39.354 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.87      | 24.87      | 24.87      |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097714   | 0.097714   | 0.097714   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42221    | 0.42221    | 0.42221    |   0.0 |  1.66
Other   |            | 0.02024    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  535774 ave 535774 max 535774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535774
Ave neighs/atom = 133.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.08805211437, Press = 1.01673851177969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11122.457   -11122.457   -11262.889   -11262.889    271.67547    271.67547    69505.178    69505.178    508.50524    508.50524 
   31000   -11121.178   -11121.178   -11262.697   -11262.697     273.7784     273.7784    69625.389    69625.389   -1326.4262   -1326.4262 
Loop time of 26.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.207 ns/day, 7.482 hours/ns, 37.124 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.306     | 26.306     | 26.306     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19873    | 0.19873    | 0.19873    |   0.0 |  0.74
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37225    | 0.37225    | 0.37225    |   0.0 |  1.38
Other   |            | 0.06031    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535698 ave 535698 max 535698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535698
Ave neighs/atom = 133.924
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.095762862148, Press = -0.467340177248088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11121.178   -11121.178   -11262.697   -11262.697     273.7784     273.7784    69625.389    69625.389   -1326.4262   -1326.4262 
   32000    -11124.17    -11124.17   -11263.449   -11263.449    269.44365    269.44365    69595.807    69595.807   -1007.4848   -1007.4848 
Loop time of 25.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.447 ns/day, 6.963 hours/ns, 39.892 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.503     | 24.503     | 24.503     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07327    | 0.07327    | 0.07327    |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42127    | 0.42127    | 0.42127    |   0.0 |  1.68
Other   |            | 0.07005    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535486 ave 535486 max 535486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535486
Ave neighs/atom = 133.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.036060859454, Press = 0.317365190998816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -11124.17    -11124.17   -11263.449   -11263.449    269.44365    269.44365    69595.807    69595.807   -1007.4848   -1007.4848 
   33000   -11120.173   -11120.173   -11264.122   -11264.122    278.48003    278.48003    69539.467    69539.467   -153.79269   -153.79269 
Loop time of 25.2144 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.427 ns/day, 7.004 hours/ns, 39.660 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.883     | 24.883     | 24.883     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058303   | 0.058303   | 0.058303   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25275    | 0.25275    | 0.25275    |   0.0 |  1.00
Other   |            | 0.02026    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535552 ave 535552 max 535552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535552
Ave neighs/atom = 133.888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.075041448713, Press = -0.299186124468898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11120.173   -11120.173   -11264.122   -11264.122    278.48003    278.48003    69539.467    69539.467   -153.79269   -153.79269 
   34000   -11125.178   -11125.178   -11265.775   -11265.775    271.99393    271.99393    69506.767    69506.767    106.75753    106.75753 
Loop time of 25.5716 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.379 ns/day, 7.103 hours/ns, 39.106 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.971     | 24.971     | 24.971     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058192   | 0.058192   | 0.058192   |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50233    | 0.50233    | 0.50233    |   0.0 |  1.96
Other   |            | 0.04012    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  535772 ave 535772 max 535772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535772
Ave neighs/atom = 133.943
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.031010828513, Press = -0.324561471734213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -11125.178   -11125.178   -11265.775   -11265.775    271.99393    271.99393    69506.767    69506.767    106.75753    106.75753 
   35000   -11119.146   -11119.146   -11262.822   -11262.822    277.95122    277.95122    69543.868    69543.868   -36.089115   -36.089115 
Loop time of 24.6662 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.503 ns/day, 6.852 hours/ns, 40.541 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.135     | 24.135     | 24.135     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11856    | 0.11856    | 0.11856    |   0.0 |  0.48
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37125    | 0.37125    | 0.37125    |   0.0 |  1.51
Other   |            | 0.04132    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535782 ave 535782 max 535782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535782
Ave neighs/atom = 133.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.986100861115, Press = -0.246063400873358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -11119.146   -11119.146   -11262.822   -11262.822    277.95122    277.95122    69543.868    69543.868   -36.089115   -36.089115 
   36000   -11125.559   -11125.559   -11264.607   -11264.607     268.9977     268.9977    69545.331    69545.331   -346.79028   -346.79028 
Loop time of 23.1269 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.736 ns/day, 6.424 hours/ns, 43.240 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.577     | 22.577     | 22.577     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037906   | 0.037906   | 0.037906   |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45142    | 0.45142    | 0.45142    |   0.0 |  1.95
Other   |            | 0.06055    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535722 ave 535722 max 535722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535722
Ave neighs/atom = 133.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
69538.9684920451

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0