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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.614959037303926*${_u_distance}
variable latticeconst_converted equal 3.614959037303926*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61495903730393
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000337839 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Cu__MO_127245782811_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47240.0274640107    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*${_u_distance})
variable      V0_metal equal 47240.0274640107/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.0274640107*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.0274640107 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 = 7.71575
  ghost atom cutoff = 7.71575
  binsize = 3.85788, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.71575
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.784   -14018.784   -14159.979   -14159.979       273.15       273.15    47240.027    47240.027    3210.8003    3210.8003 
    1000   -13858.679   -13858.679   -14003.803   -14003.803     280.7525     280.7525    48577.786    48577.786   -3754.1907   -3754.1907 
Loop time of 25.2118 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.427 ns/day, 7.003 hours/ns, 39.664 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.609     | 24.609     | 24.609     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17348    | 0.17348    | 0.17348    |   0.0 |  0.69
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.39782    | 0.39782    | 0.39782    |   0.0 |  1.58
Other   |            | 0.03176    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13858.679   -13858.679   -14003.803   -14003.803     280.7525     280.7525    48577.786    48577.786   -3754.1907   -3754.1907 
    2000   -13874.787   -13874.787   -14012.424   -14012.424    266.26923    266.26923    48354.225    48354.225    468.70587    468.70587 
Loop time of 24.7098 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.497 ns/day, 6.864 hours/ns, 40.470 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.254     | 24.254     | 24.254     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11714    | 0.11714    | 0.11714    |   0.0 |  0.47
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30315    | 0.30315    | 0.30315    |   0.0 |  1.23
Other   |            | 0.0357     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  619770 ave 619770 max 619770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619770
Ave neighs/atom = 154.942
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13874.787   -13874.787   -14012.424   -14012.424    266.26923    266.26923    48354.225    48354.225    468.70587    468.70587 
    3000   -13865.745   -13865.745   -14007.861   -14007.861    274.93274    274.93274    48442.259    48442.259   -965.71981   -965.71981 
Loop time of 24.9286 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.925 hours/ns, 40.115 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.435     | 24.435     | 24.435     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11225    | 0.11225    | 0.11225    |   0.0 |  0.45
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35946    | 0.35946    | 0.35946    |   0.0 |  1.44
Other   |            | 0.0214     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624842 ave 624842 max 624842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624842
Ave neighs/atom = 156.21
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13865.745   -13865.745   -14007.861   -14007.861    274.93274    274.93274    48442.259    48442.259   -965.71981   -965.71981 
    4000   -13870.625   -13870.625   -14010.953   -14010.953    271.47413    271.47413    48448.047    48448.047   -1710.5453   -1710.5453 
Loop time of 25.1155 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.440 ns/day, 6.977 hours/ns, 39.816 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.515     | 24.515     | 24.515     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13053    | 0.13053    | 0.13053    |   0.0 |  0.52
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37578    | 0.37578    | 0.37578    |   0.0 |  1.50
Other   |            | 0.09416    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622894 ave 622894 max 622894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622894
Ave neighs/atom = 155.724
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13870.625   -13870.625   -14010.953   -14010.953    271.47413    271.47413    48448.047    48448.047   -1710.5453   -1710.5453 
    5000   -13866.662   -13866.662   -14008.544   -14008.544    274.47971    274.47971    48393.246    48393.246    380.78211    380.78211 
Loop time of 22.6605 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.813 ns/day, 6.295 hours/ns, 44.130 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.321     | 22.321     | 22.321     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053194   | 0.053194   | 0.053194   |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.22468    | 0.22468    | 0.22468    |   0.0 |  0.99
Other   |            | 0.06129    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622634 ave 622634 max 622634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622634
Ave neighs/atom = 155.659
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 = 275.029743594551, Press = 202.432607233695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13866.662   -13866.662   -14008.544   -14008.544    274.47971    274.47971    48393.246    48393.246    380.78211    380.78211 
    6000   -13871.097   -13871.097   -14008.192   -14008.192    265.21906    265.21906    48355.176    48355.176    1349.8303    1349.8303 
Loop time of 23.2992 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.708 ns/day, 6.472 hours/ns, 42.920 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.877     | 22.877     | 22.877     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093167   | 0.093167   | 0.093167   |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26778    | 0.26778    | 0.26778    |   0.0 |  1.15
Other   |            | 0.06134    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624340 ave 624340 max 624340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624340
Ave neighs/atom = 156.085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.980519580063, Press = 10.3562914758215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13871.097   -13871.097   -14008.192   -14008.192    265.21906    265.21906    48355.176    48355.176    1349.8303    1349.8303 
    7000   -13865.567   -13865.567   -14008.577   -14008.577    276.66183    276.66183    48475.034    48475.034   -1885.8043   -1885.8043 
Loop time of 21.9263 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.940 ns/day, 6.091 hours/ns, 45.607 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.529     | 21.529     | 21.529     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073281   | 0.073281   | 0.073281   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30251    | 0.30251    | 0.30251    |   0.0 |  1.38
Other   |            | 0.02121    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625094 ave 625094 max 625094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625094
Ave neighs/atom = 156.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.261846097498, Press = 6.5873220469643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13865.567   -13865.567   -14008.577   -14008.577    276.66183    276.66183    48475.034    48475.034   -1885.8043   -1885.8043 
    8000   -13872.568   -13872.568   -14009.903   -14009.903    265.68503    265.68503    48379.059    48379.059    426.57271    426.57271 
Loop time of 23.3154 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.706 ns/day, 6.477 hours/ns, 42.890 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.754     | 22.754     | 22.754     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12323    | 0.12323    | 0.12323    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3766     | 0.3766     | 0.3766     |   0.0 |  1.62
Other   |            | 0.06127    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622084 ave 622084 max 622084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622084
Ave neighs/atom = 155.521
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 = 273.105709893419, Press = -9.8403820647917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13872.568   -13872.568   -14009.903   -14009.903    265.68503    265.68503    48379.059    48379.059    426.57271    426.57271 
    9000   -13866.511   -13866.511   -14009.684   -14009.684    276.97799    276.97799    48420.039    48420.039   -552.25293   -552.25293 
Loop time of 21.2156 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.072 ns/day, 5.893 hours/ns, 47.135 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.785     | 20.785     | 20.785     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093029   | 0.093029   | 0.093029   |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2867     | 0.2867     | 0.2867     |   0.0 |  1.35
Other   |            | 0.05093    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624404 ave 624404 max 624404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624404
Ave neighs/atom = 156.101
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 = 273.084997601172, Press = -7.27976489981943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13866.511   -13866.511   -14009.684   -14009.684    276.97799    276.97799    48420.039    48420.039   -552.25293   -552.25293 
   10000   -13872.243   -13872.243   -14010.931   -14010.931    268.30225    268.30225    48369.354    48369.354    336.56336    336.56336 
Loop time of 18.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.611 ns/day, 5.205 hours/ns, 53.367 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.357     | 18.357     | 18.357     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092933   | 0.092933   | 0.092933   |   0.0 |  0.50
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.26711    | 0.26711    | 0.26711    |   0.0 |  1.43
Other   |            | 0.02112    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623578 ave 623578 max 623578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623578
Ave neighs/atom = 155.894
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 = 273.125912633633, Press = -2.03875174621981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13872.243   -13872.243   -14010.931   -14010.931    268.30225    268.30225    48369.354    48369.354    336.56336    336.56336 
   11000   -13869.294   -13869.294   -14010.122   -14010.122    272.44127    272.44127    48405.055    48405.055   -282.45227   -282.45227 
Loop time of 19.7595 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.373 ns/day, 5.489 hours/ns, 50.609 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.343     | 19.343     | 19.343     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13286    | 0.13286    | 0.13286    |   0.0 |  0.67
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26216    | 0.26216    | 0.26216    |   0.0 |  1.33
Other   |            | 0.02119    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624752 ave 624752 max 624752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624752
Ave neighs/atom = 156.188
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 = 272.89379595544, Press = 10.7548463446013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13869.294   -13869.294   -14010.122   -14010.122    272.44127    272.44127    48405.055    48405.055   -282.45227   -282.45227 
   12000    -13866.65    -13866.65   -14009.701   -14009.701    276.74164    276.74164    48454.758    48454.758   -1457.2442   -1457.2442 
Loop time of 17.2829 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.999 ns/day, 4.801 hours/ns, 57.861 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    | 16.919     | 16.919     | 16.919     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093147   | 0.093147   | 0.093147   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24971    | 0.24971    | 0.24971    |   0.0 |  1.44
Other   |            | 0.02123    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623826 ave 623826 max 623826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623826
Ave neighs/atom = 155.957
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.070022255378, Press = -5.07004089706519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13866.65    -13866.65   -14009.701   -14009.701    276.74164    276.74164    48454.758    48454.758   -1457.2442   -1457.2442 
   13000   -13866.779   -13866.779   -14009.588   -14009.588    276.27374    276.27374     48383.73     48383.73    280.19149    280.19149 
Loop time of 16.7747 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.151 ns/day, 4.660 hours/ns, 59.614 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.492     | 16.492     | 16.492     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053004   | 0.053004   | 0.053004   |   0.0 |  0.32
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.20826    | 0.20826    | 0.20826    |   0.0 |  1.24
Other   |            | 0.02135    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622514 ave 622514 max 622514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622514
Ave neighs/atom = 155.629
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 = 272.978332717365, Press = 10.3531678798893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13866.779   -13866.779   -14009.588   -14009.588    276.27374    276.27374     48383.73     48383.73    280.19149    280.19149 
   14000   -13870.499   -13870.499   -14009.627   -14009.627    269.15413    269.15413    48404.247    48404.247   -88.857324   -88.857324 
Loop time of 16.4134 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.264 ns/day, 4.559 hours/ns, 60.926 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.05      | 16.05      | 16.05      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093091   | 0.093091   | 0.093091   |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24912    | 0.24912    | 0.24912    |   0.0 |  1.52
Other   |            | 0.02118    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624290 ave 624290 max 624290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624290
Ave neighs/atom = 156.072
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.039462405699, Press = -0.88744472777253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13870.499   -13870.499   -14009.627   -14009.627    269.15413    269.15413    48404.247    48404.247   -88.857324   -88.857324 
   15000   -13863.847   -13863.847   -14007.145   -14007.145       277.22       277.22    48422.118    48422.118     -152.177     -152.177 
Loop time of 17.0066 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.080 ns/day, 4.724 hours/ns, 58.801 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.645     | 16.645     | 16.645     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11306    | 0.11306    | 0.11306    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22727    | 0.22727    | 0.22727    |   0.0 |  1.34
Other   |            | 0.02118    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623818 ave 623818 max 623818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623818
Ave neighs/atom = 155.954
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 = 273.187782420119, Press = 2.02783313691136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13863.847   -13863.847   -14007.145   -14007.145       277.22       277.22    48422.118    48422.118     -152.177     -152.177 
   16000   -13870.836   -13870.836    -14009.44    -14009.44    268.13864    268.13864    48381.534    48381.534    432.11948    432.11948 
Loop time of 18.8463 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.584 ns/day, 5.235 hours/ns, 53.061 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.384     | 18.384     | 18.384     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32833    | 0.32833    | 0.32833    |   0.0 |  1.74
Other   |            | 0.02111    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623430 ave 623430 max 623430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623430
Ave neighs/atom = 155.857
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 = 273.267851394936, Press = -0.353027820046678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13870.836   -13870.836    -14009.44    -14009.44    268.13864    268.13864    48381.534    48381.534    432.11948    432.11948 
   17000   -13863.379   -13863.379   -14006.579   -14006.579    277.02938    277.02938    48398.098    48398.098    495.54547    495.54547 
Loop time of 18.2145 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.743 ns/day, 5.060 hours/ns, 54.901 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.931     | 17.931     | 17.931     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053481   | 0.053481   | 0.053481   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2084     | 0.2084     | 0.2084     |   0.0 |  1.14
Other   |            | 0.02135    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624198 ave 624198 max 624198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624198
Ave neighs/atom = 156.049
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 = 273.330840887762, Press = -3.0292843352667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13863.379   -13863.379   -14006.579   -14006.579    277.02938    277.02938    48398.098    48398.098    495.54547    495.54547 
   18000   -13867.421   -13867.421   -14009.591   -14009.591    275.03773    275.03773    48461.859    48461.859    -1861.457    -1861.457 
Loop time of 16.5626 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.217 ns/day, 4.601 hours/ns, 60.377 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.202     | 16.202     | 16.202     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11256    | 0.11256    | 0.11256    |   0.0 |  0.68
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20685    | 0.20685    | 0.20685    |   0.0 |  1.25
Other   |            | 0.04109    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624038 ave 624038 max 624038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624038
Ave neighs/atom = 156.01
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 = 273.339499582823, Press = 0.584475883444122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13867.421   -13867.421   -14009.591   -14009.591    275.03773    275.03773    48461.859    48461.859    -1861.457    -1861.457 
   19000   -13867.011   -13867.011    -14011.95    -14011.95    280.39487    280.39487    48403.273    48403.273   -620.58846   -620.58846 
Loop time of 16.5427 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.223 ns/day, 4.595 hours/ns, 60.450 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.182     | 16.182     | 16.182     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052542   | 0.052542   | 0.052542   |   0.0 |  0.32
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28711    | 0.28711    | 0.28711    |   0.0 |  1.74
Other   |            | 0.02107    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622314 ave 622314 max 622314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622314
Ave neighs/atom = 155.578
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 = 273.29620561907, Press = 2.31851077149885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13867.011   -13867.011    -14011.95    -14011.95    280.39487    280.39487    48403.273    48403.273   -620.58846   -620.58846 
   20000   -13871.638   -13871.638   -14012.845   -14012.845    273.17528    273.17528    48349.817    48349.817    672.03554    672.03554 
Loop time of 16.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.374 ns/day, 4.466 hours/ns, 62.197 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.817     | 15.817     | 15.817     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053195   | 0.053195   | 0.053195   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18625    | 0.18625    | 0.18625    |   0.0 |  1.16
Other   |            | 0.02107    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623620 ave 623620 max 623620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623620
Ave neighs/atom = 155.905
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 = 273.288847726668, Press = 4.54280460406544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13871.638   -13871.638   -14012.845   -14012.845    273.17528    273.17528    48349.817    48349.817    672.03554    672.03554 
   21000   -13867.707   -13867.707   -14008.256   -14008.256    271.90181    271.90181    48386.651    48386.651     602.9579     602.9579 
Loop time of 15.7681 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.479 ns/day, 4.380 hours/ns, 63.419 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.506     | 15.506     | 15.506     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073822   | 0.073822   | 0.073822   |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16674    | 0.16674    | 0.16674    |   0.0 |  1.06
Other   |            | 0.02139    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625026 ave 625026 max 625026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625026
Ave neighs/atom = 156.256
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 = 273.334535673413, Press = -1.39721819040441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13867.707   -13867.707   -14008.256   -14008.256    271.90181    271.90181    48386.651    48386.651     602.9579     602.9579 
   22000   -13871.039   -13871.039   -14011.866   -14011.866    272.43931    272.43931    48394.202    48394.202   -631.30091   -631.30091 
Loop time of 16.5725 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.213 ns/day, 4.603 hours/ns, 60.341 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.251     | 16.251     | 16.251     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07334    | 0.07334    | 0.07334    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.227      | 0.227      | 0.227      |   0.0 |  1.37
Other   |            | 0.02138    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624072 ave 624072 max 624072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624072
Ave neighs/atom = 156.018
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 = 273.311583124999, Press = 4.31917623809064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13871.039   -13871.039   -14011.866   -14011.866    272.43931    272.43931    48394.202    48394.202   -631.30091   -631.30091 
   23000   -13863.373   -13863.373   -14008.064   -14008.064    279.91509    279.91509    48424.114    48424.114    -401.4584    -401.4584 
Loop time of 15.0252 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.750 ns/day, 4.174 hours/ns, 66.555 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.686     | 14.686     | 14.686     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093251   | 0.093251   | 0.093251   |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20501    | 0.20501    | 0.20501    |   0.0 |  1.36
Other   |            | 0.04112    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623744 ave 623744 max 623744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623744
Ave neighs/atom = 155.936
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 = 273.401919435183, Press = -0.645926330313649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13863.373   -13863.373   -14008.064   -14008.064    279.91509    279.91509    48424.114    48424.114    -401.4584    -401.4584 
   24000   -13869.294   -13869.294   -14011.987   -14011.987    276.04828    276.04828    48369.345    48369.345    355.79371    355.79371 
Loop time of 13.8086 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.257 ns/day, 3.836 hours/ns, 72.419 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.548     | 13.548     | 13.548     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053199   | 0.053199   | 0.053199   |   0.0 |  0.39
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.18613    | 0.18613    | 0.18613    |   0.0 |  1.35
Other   |            | 0.02126    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623192 ave 623192 max 623192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623192
Ave neighs/atom = 155.798
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 = 273.440503005129, Press = 1.7733042412511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13869.294   -13869.294   -14011.987   -14011.987    276.04828    276.04828    48369.345    48369.345    355.79371    355.79371 
   25000   -13863.359   -13863.359    -14009.58    -14009.58    282.87296    282.87296    48424.273    48424.273   -615.62225   -615.62225 
Loop time of 18.4932 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.672 ns/day, 5.137 hours/ns, 54.074 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.071     | 18.071     | 18.071     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072916   | 0.072916   | 0.072916   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28763    | 0.28763    | 0.28763    |   0.0 |  1.56
Other   |            | 0.06139    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624774 ave 624774 max 624774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624774
Ave neighs/atom = 156.194
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 = 273.509293474627, Press = -2.70721058495694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13863.359   -13863.359    -14009.58    -14009.58    282.87296    282.87296    48424.273    48424.273   -615.62225   -615.62225 
   26000   -13869.662   -13869.662   -14010.146   -14010.146    271.77497    271.77497      48394.9      48394.9   -50.991592   -50.991592 
Loop time of 18.2019 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.747 ns/day, 5.056 hours/ns, 54.939 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    | 17.778     | 17.778     | 17.778     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11267    | 0.11267    | 0.11267    |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27024    | 0.27024    | 0.27024    |   0.0 |  1.48
Other   |            | 0.04101    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623270 ave 623270 max 623270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623270
Ave neighs/atom = 155.817
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 = 273.52981274629, Press = 2.38587043043564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13869.662   -13869.662   -14010.146   -14010.146    271.77497    271.77497      48394.9      48394.9   -50.991592   -50.991592 
   27000   -13867.097   -13867.097   -14008.439   -14008.439    273.43467    273.43467    48398.148    48398.148    283.33214    283.33214 
Loop time of 16.4336 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.258 ns/day, 4.565 hours/ns, 60.851 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.173     | 16.173     | 16.173     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052909   | 0.052909   | 0.052909   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18662    | 0.18662    | 0.18662    |   0.0 |  1.14
Other   |            | 0.02124    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624092 ave 624092 max 624092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624092
Ave neighs/atom = 156.023
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 = 273.546955569464, Press = -0.581131304048063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13867.097   -13867.097   -14008.439   -14008.439    273.43467    273.43467    48398.148    48398.148    283.33214    283.33214 
   28000   -13867.365   -13867.365   -14009.719   -14009.719    275.39347    275.39347    48421.099    48421.099   -734.35802   -734.35802 
Loop time of 15.1701 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.695 ns/day, 4.214 hours/ns, 65.919 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.868     | 14.868     | 14.868     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072637   | 0.072637   | 0.072637   |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18839    | 0.18839    | 0.18839    |   0.0 |  1.24
Other   |            | 0.04126    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624082 ave 624082 max 624082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624082
Ave neighs/atom = 156.02
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 = 273.522740667915, Press = 0.306247122023752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13867.365   -13867.365   -14009.719   -14009.719    275.39347    275.39347    48421.099    48421.099   -734.35802   -734.35802 
   29000   -13868.775   -13868.775   -14012.182   -14012.182    277.43162    277.43162    48353.104    48353.104    819.75805    819.75805 
Loop time of 15.2461 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.667 ns/day, 4.235 hours/ns, 65.591 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.965     | 14.965     | 14.965     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05354    | 0.05354    | 0.05354    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20602    | 0.20602    | 0.20602    |   0.0 |  1.35
Other   |            | 0.0211     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623050 ave 623050 max 623050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623050
Ave neighs/atom = 155.762
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 = 273.512510961015, Press = 1.2001110807942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13868.775   -13868.775   -14012.182   -14012.182    277.43162    277.43162    48353.104    48353.104    819.75805    819.75805 
   30000   -13867.617   -13867.617    -14010.44    -14010.44     276.2998     276.2998    48446.455    48446.455   -1376.5003   -1376.5003 
Loop time of 16.1338 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.355 ns/day, 4.482 hours/ns, 61.982 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.818     | 15.818     | 15.818     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08363    | 0.08363    | 0.08363    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21036    | 0.21036    | 0.21036    |   0.0 |  1.30
Other   |            | 0.02159    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624828 ave 624828 max 624828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624828
Ave neighs/atom = 156.207
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 = 273.506188973672, Press = 1.26119907896791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13867.617   -13867.617    -14010.44    -14010.44     276.2998     276.2998    48446.455    48446.455   -1376.5003   -1376.5003 
   31000   -13868.976   -13868.976   -14009.054   -14009.054     270.9906     270.9906    48456.342    48456.342     -1419.53     -1419.53 
Loop time of 26.1186 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.308 ns/day, 7.255 hours/ns, 38.287 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.575     | 25.575     | 25.575     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36828    | 0.36828    | 0.36828    |   0.0 |  1.41
Other   |            | 0.06167    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622250 ave 622250 max 622250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622250
Ave neighs/atom = 155.562
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 = 273.429397804789, Press = -1.26956087743778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13868.976   -13868.976   -14009.054   -14009.054     270.9906     270.9906    48456.342    48456.342     -1419.53     -1419.53 
   32000   -13868.398   -13868.398   -14009.917   -14009.917    273.77898    273.77898    48354.757    48354.757    1197.3398    1197.3398 
Loop time of 24.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.479 ns/day, 6.899 hours/ns, 40.262 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.352     | 24.352     | 24.352     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13306    | 0.13306    | 0.13306    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33005    | 0.33005    | 0.33005    |   0.0 |  1.33
Other   |            | 0.02145    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  622630 ave 622630 max 622630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622630
Ave neighs/atom = 155.657
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 = 273.420375624304, Press = 1.94914231004045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13868.398   -13868.398   -14009.917   -14009.917    273.77898    273.77898    48354.757    48354.757    1197.3398    1197.3398 
   33000   -13867.446   -13867.446   -14010.064   -14010.064    275.90379    275.90379    48410.386    48410.386   -219.91769   -219.91769 
Loop time of 24.4168 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.539 ns/day, 6.782 hours/ns, 40.955 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.874     | 23.874     | 23.874     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093116   | 0.093116   | 0.093116   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38843    | 0.38843    | 0.38843    |   0.0 |  1.59
Other   |            | 0.06131    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625274 ave 625274 max 625274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625274
Ave neighs/atom = 156.319
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 = 273.347007062904, Press = -0.51313780128433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13867.446   -13867.446   -14010.064   -14010.064    275.90379    275.90379    48410.386    48410.386   -219.91769   -219.91769 
   34000    -13871.47    -13871.47   -14010.006   -14010.006    268.00865    268.00865    48395.683    48395.683   -50.261039   -50.261039 
Loop time of 24.9599 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.462 ns/day, 6.933 hours/ns, 40.064 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.521     | 24.521     | 24.521     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1127     | 0.1127     | 0.1127     |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30534    | 0.30534    | 0.30534    |   0.0 |  1.22
Other   |            | 0.02111    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623716 ave 623716 max 623716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623716
Ave neighs/atom = 155.929
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 = 273.359583138377, Press = 1.34456971050799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -13871.47    -13871.47   -14010.006   -14010.006    268.00865    268.00865    48395.683    48395.683   -50.261039   -50.261039 
   35000   -13865.873   -13865.873   -14008.434   -14008.434      275.794      275.794    48442.143    48442.143    -1107.369    -1107.369 
Loop time of 25.6385 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.370 ns/day, 7.122 hours/ns, 39.004 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.156     | 25.156     | 25.156     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072448   | 0.072448   | 0.072448   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38896    | 0.38896    | 0.38896    |   0.0 |  1.52
Other   |            | 0.02118    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  623820 ave 623820 max 623820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 623820
Ave neighs/atom = 155.955
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
48396.7741466447

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0