# 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 3.5199999883770943*${_u_distance}
variable latticeconst_converted equal 3.5199999883770943*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998837709
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000490904 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_333792531460_000-files/b'library.Ni_etesami.meam' Ni ./SM_333792531460_000-files/b'Ni_etesami.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2075679625    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2075679625*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2075679625 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.208    43614.208    3457.8764    3457.8764 
    1000   -17507.744   -17507.744   -17655.878   -17655.878    286.57528    286.57528    44136.484    44136.484   -2328.0193   -2328.0193 
Loop time of 159.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.328 hours/ns, 6.266 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.88     | 158.88     | 158.88     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12644    | 0.12644    | 0.12644    |   0.0 |  0.08
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.51081    | 0.51081    | 0.51081    |   0.0 |  0.32
Other   |            | 0.05981    |            |       |  0.04

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:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17507.744   -17507.744   -17655.878   -17655.878    286.57528    286.57528    44136.484    44136.484   -2328.0193   -2328.0193 
    2000    -17517.17    -17517.17   -17657.372   -17657.372    271.23069    271.23069    44075.431    44075.431    32.098118    32.098118 
Loop time of 169.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.167 hours/ns, 5.889 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    | 169.2      | 169.2      | 169.2      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11993    | 0.11993    | 0.11993    |   0.0 |  0.07
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42359    | 0.42359    | 0.42359    |   0.0 |  0.25
Other   |            | 0.05847    |            |       |  0.03

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:    157297 ave 157297 max 157297 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314594 ave 314594 max 314594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314594
Ave neighs/atom = 78.6485
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17517.17    -17517.17   -17657.372   -17657.372    271.23069    271.23069    44075.431    44075.431    32.098118    32.098118 
    3000   -17516.214   -17516.214   -17658.178   -17658.178    274.64002    274.64002    44059.249    44059.249    703.87771    703.87771 
Loop time of 164.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.804 hours/ns, 6.064 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    | 164.44     | 164.44     | 164.44     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10021    | 0.10021    | 0.10021    |   0.0 |  0.06
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3176     | 0.3176     | 0.3176     |   0.0 |  0.19
Other   |            | 0.03996    |            |       |  0.02

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:    157220 ave 157220 max 157220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314440 ave 314440 max 314440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314440
Ave neighs/atom = 78.61
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17516.214   -17516.214   -17658.178   -17658.178    274.64002    274.64002    44059.249    44059.249    703.87771    703.87771 
    4000   -17513.796   -17513.796   -17654.926   -17654.926    273.02688    273.02688    44099.341    44099.341   -630.54117   -630.54117 
Loop time of 166.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.337 hours/ns, 5.995 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.25     | 166.25     | 166.25     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20058    | 0.20058    | 0.20058    |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32352    | 0.32352    | 0.32352    |   0.0 |  0.19
Other   |            | 0.03989    |            |       |  0.02

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:    157283 ave 157283 max 157283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314566 ave 314566 max 314566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314566
Ave neighs/atom = 78.6415
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.796   -17513.796   -17654.926   -17654.926    273.02688    273.02688    44099.341    44099.341   -630.54117   -630.54117 
    5000     -17517.9     -17517.9    -17658.58    -17658.58    272.15411    272.15411    44060.084    44060.084    583.70923    583.70923 
Loop time of 166.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.363 hours/ns, 5.991 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    | 166.27     | 166.27     | 166.27     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10063    | 0.10063    | 0.10063    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49024    | 0.49024    | 0.49024    |   0.0 |  0.29
Other   |            | 0.04003    |            |       |  0.02

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:    157236 ave 157236 max 157236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314472 ave 314472 max 314472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314472
Ave neighs/atom = 78.618
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 = 273.379974965111, Press = -704.303057927569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -17517.9     -17517.9    -17658.58    -17658.58    272.15411    272.15411    44060.084    44060.084    583.70923    583.70923 
    6000   -17512.387   -17512.387   -17655.287   -17655.287    276.44916    276.44916    44069.712    44069.712     560.4133     560.4133 
Loop time of 162.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.111 hours/ns, 6.158 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    | 161.8      | 161.8      | 161.8      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44353    | 0.44353    | 0.44353    |   0.0 |  0.27
Other   |            | 0.06012    |            |       |  0.04

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:    157304 ave 157304 max 157304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314608 ave 314608 max 314608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314608
Ave neighs/atom = 78.652
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 = 272.750954909252, Press = 23.424848938601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17512.387   -17512.387   -17655.287   -17655.287    276.44916    276.44916    44069.712    44069.712     560.4133     560.4133 
    7000   -17517.815   -17517.815   -17657.908   -17657.908    271.02074    271.02074    44125.583    44125.583   -2151.4641   -2151.4641 
Loop time of 157.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.549 ns/day, 43.728 hours/ns, 6.352 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.7      | 156.7      | 156.7      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1813     | 0.1813     | 0.1813     |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4745     | 0.4745     | 0.4745     |   0.0 |  0.30
Other   |            | 0.06047    |            |       |  0.04

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:    157312 ave 157312 max 157312 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314624 ave 314624 max 314624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314624
Ave neighs/atom = 78.656
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 = 272.947324463878, Press = -37.4776155472728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17517.815   -17517.815   -17657.908   -17657.908    271.02074    271.02074    44125.583    44125.583   -2151.4641   -2151.4641 
    8000   -17512.757   -17512.757       -17656       -17656    277.11426    277.11426    44060.682    44060.682    873.33395    873.33395 
Loop time of 151.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.095 hours/ns, 6.599 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.95     | 150.95     | 150.95     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060484   | 0.060484   | 0.060484   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46914    | 0.46914    | 0.46914    |   0.0 |  0.31
Other   |            | 0.06027    |            |       |  0.04

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:    157194 ave 157194 max 157194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314388 ave 314388 max 314388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314388
Ave neighs/atom = 78.597
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.23398833682, Press = -9.95296613239814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17512.757   -17512.757       -17656       -17656    277.11426    277.11426    44060.682    44060.682    873.33395    873.33395 
    9000   -17512.664   -17512.664   -17655.514   -17655.514    276.35402    276.35402    44083.365    44083.365   -41.390386   -41.390386 
Loop time of 154.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.931 hours/ns, 6.470 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.02     | 154.02     | 154.02     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36998    | 0.36998    | 0.36998    |   0.0 |  0.24
Other   |            | 0.06023    |            |       |  0.04

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:    157298 ave 157298 max 157298 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314596 ave 314596 max 314596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314596
Ave neighs/atom = 78.649
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 = 273.271518968102, Press = -2.18346379875671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17512.664   -17512.664   -17655.514   -17655.514    276.35402    276.35402    44083.365    44083.365   -41.390386   -41.390386 
   10000   -17517.245   -17517.245   -17656.862   -17656.862    270.09791    270.09791    44106.585    44106.585   -1274.7807   -1274.7807 
Loop time of 152.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.567 ns/day, 42.359 hours/ns, 6.558 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.97     | 151.97     | 151.97     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092479   | 0.092479   | 0.092479   |   0.0 |  0.06
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.40522    | 0.40522    | 0.40522    |   0.0 |  0.27
Other   |            | 0.02041    |            |       |  0.01

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:    157279 ave 157279 max 157279 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314558 ave 314558 max 314558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314558
Ave neighs/atom = 78.6395
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 = 273.595090189866, Press = -8.84814985667784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17517.245   -17517.245   -17656.862   -17656.862    270.09791    270.09791    44106.585    44106.585   -1274.7807   -1274.7807 
   11000   -17511.383   -17511.383   -17656.342   -17656.342     280.4324     280.4324    44024.847    44024.847    2365.7039    2365.7039 
Loop time of 150.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.573 ns/day, 41.859 hours/ns, 6.636 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.25     | 150.25     | 150.25     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050206   | 0.050206   | 0.050206   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35407    | 0.35407    | 0.35407    |   0.0 |  0.23
Other   |            | 0.03985    |            |       |  0.03

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:    157178 ave 157178 max 157178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314356 ave 314356 max 314356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314356
Ave neighs/atom = 78.589
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 = 273.742318714234, Press = -10.5944463367063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17511.383   -17511.383   -17656.342   -17656.342     280.4324     280.4324    44024.847    44024.847    2365.7039    2365.7039 
   12000   -17515.269   -17515.269   -17656.168   -17656.168    272.57908    272.57908    44089.556    44089.556   -433.45152   -433.45152 
Loop time of 152.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.246 hours/ns, 6.575 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.68     | 151.68     | 151.68     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040154   | 0.040154   | 0.040154   |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30527    | 0.30527    | 0.30527    |   0.0 |  0.20
Other   |            | 0.06002    |            |       |  0.04

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:    157338 ave 157338 max 157338 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314676 ave 314676 max 314676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314676
Ave neighs/atom = 78.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.657822227592, Press = 5.94800687679127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17515.269   -17515.269   -17656.168   -17656.168    272.57908    272.57908    44089.556    44089.556   -433.45152   -433.45152 
   13000   -17516.874   -17516.874   -17657.172   -17657.172    271.41462    271.41462    44086.683    44086.683   -408.97882   -408.97882 
Loop time of 152.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.242 hours/ns, 6.576 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    | 151.67     | 151.67     | 151.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060193   | 0.060193   | 0.060193   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32376    | 0.32376    | 0.32376    |   0.0 |  0.21
Other   |            | 0.02006    |            |       |  0.01

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:    157263 ave 157263 max 157263 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314526 ave 314526 max 314526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314526
Ave neighs/atom = 78.6315
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 = 273.391835968718, Press = -6.1211840557059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17516.874   -17516.874   -17657.172   -17657.172    271.41462    271.41462    44086.683    44086.683   -408.97882   -408.97882 
   14000   -17516.551   -17516.551   -17657.541   -17657.541    272.75476    272.75476     44055.83     44055.83    759.13033    759.13033 
Loop time of 151.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.967 hours/ns, 6.619 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.62     | 150.62     | 150.62     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14034    | 0.14034    | 0.14034    |   0.0 |  0.09
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.30355    | 0.30355    | 0.30355    |   0.0 |  0.20
Other   |            | 0.01991    |            |       |  0.01

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:    157232 ave 157232 max 157232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314464 ave 314464 max 314464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314464
Ave neighs/atom = 78.616
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 = 273.456711281336, Press = -1.84616837060798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17516.551   -17516.551   -17657.541   -17657.541    272.75476    272.75476     44055.83     44055.83    759.13033    759.13033 
   15000   -17513.743   -17513.743   -17653.898   -17653.898    271.14007    271.14007    44120.399    44120.399   -1517.6331   -1517.6331 
Loop time of 152.237 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.288 hours/ns, 6.569 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.79     | 151.79     | 151.79     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069687   | 0.069687   | 0.069687   |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31269    | 0.31269    | 0.31269    |   0.0 |  0.21
Other   |            | 0.06108    |            |       |  0.04

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:    157337 ave 157337 max 157337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314674 ave 314674 max 314674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314674
Ave neighs/atom = 78.6685
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 = 273.391249779503, Press = -3.67017738843389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17513.743   -17513.743   -17653.898   -17653.898    271.14007    271.14007    44120.399    44120.399   -1517.6331   -1517.6331 
   16000   -17515.408   -17515.408   -17655.452   -17655.452    270.92529    270.92529    44038.145    44038.145    1810.2017    1810.2017 
Loop time of 150.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.817 hours/ns, 6.643 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.15     | 150.15     | 150.15     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060288   | 0.060288   | 0.060288   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27327    | 0.27327    | 0.27327    |   0.0 |  0.18
Other   |            | 0.06014    |            |       |  0.04

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:    157237 ave 157237 max 157237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314474 ave 314474 max 314474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314474
Ave neighs/atom = 78.6185
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 = 273.418485945222, Press = -5.02872379046888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17515.408   -17515.408   -17655.452   -17655.452    270.92529    270.92529    44038.145    44038.145    1810.2017    1810.2017 
   17000   -17514.753   -17514.753   -17658.542   -17658.542    278.16979    278.16979    44079.747    44079.747   -210.76077   -210.76077 
Loop time of 153.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.742 hours/ns, 6.499 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.32     | 153.32     | 153.32     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10056    | 0.10056    | 0.10056    |   0.0 |  0.07
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.39443    | 0.39443    | 0.39443    |   0.0 |  0.26
Other   |            | 0.06026    |            |       |  0.04

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:    157358 ave 157358 max 157358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314716 ave 314716 max 314716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314716
Ave neighs/atom = 78.679
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 = 273.421263070371, Press = 5.06045237353537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17514.753   -17514.753   -17658.542   -17658.542    278.16979    278.16979    44079.747    44079.747   -210.76077   -210.76077 
   18000   -17510.516   -17510.516   -17654.155   -17654.155    277.87945    277.87945    44123.484    44123.484   -1522.7089   -1522.7089 
Loop time of 157.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.549 ns/day, 43.727 hours/ns, 6.353 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.73     | 156.73     | 156.73     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13884    | 0.13884    | 0.13884    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46488    | 0.46488    | 0.46488    |   0.0 |  0.30
Other   |            | 0.08014    |            |       |  0.05

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:    157215 ave 157215 max 157215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314430 ave 314430 max 314430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314430
Ave neighs/atom = 78.6075
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 = 273.454010912195, Press = -4.1062055770296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17510.516   -17510.516   -17654.155   -17654.155    277.87945    277.87945    44123.484    44123.484   -1522.7089   -1522.7089 
   19000   -17517.021   -17517.021   -17659.459   -17659.459    275.55464    275.55464    44063.286    44063.286    311.27584    311.27584 
Loop time of 154.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.843 hours/ns, 6.484 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.7      | 153.7      | 153.7      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06003    | 0.06003    | 0.06003    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45353    | 0.45353    | 0.45353    |   0.0 |  0.29
Other   |            | 0.02013    |            |       |  0.01

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:    157257 ave 157257 max 157257 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314514 ave 314514 max 314514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314514
Ave neighs/atom = 78.6285
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 = 273.537470839653, Press = -2.87561919768763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17517.021   -17517.021   -17659.459   -17659.459    275.55464    275.55464    44063.286    44063.286    311.27584    311.27584 
   20000   -17511.437   -17511.437   -17655.402   -17655.402    278.51013    278.51013     44083.36     44083.36   -4.0045113   -4.0045113 
Loop time of 145.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.414 hours/ns, 6.873 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.01     | 145.01     | 145.01     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080386   | 0.080386   | 0.080386   |   0.0 |  0.06
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.3633     | 0.3633     | 0.3633     |   0.0 |  0.25
Other   |            | 0.03441    |            |       |  0.02

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:    157304 ave 157304 max 157304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314608 ave 314608 max 314608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314608
Ave neighs/atom = 78.652
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 = 273.594833932388, Press = -1.10665894085153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17511.437   -17511.437   -17655.402   -17655.402    278.51013    278.51013     44083.36     44083.36   -4.0045113   -4.0045113 
   21000   -17515.368   -17515.368   -17653.378   -17653.378    266.98979    266.98979    44092.932    44092.932   -392.76764   -392.76764 
Loop time of 145.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.384 hours/ns, 6.878 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.91     | 144.91     | 144.91     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060693   | 0.060693   | 0.060693   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3895     | 0.3895     | 0.3895     |   0.0 |  0.27
Other   |            | 0.02007    |            |       |  0.01

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:    157296 ave 157296 max 157296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314592 ave 314592 max 314592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314592
Ave neighs/atom = 78.648
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 = 273.538839956419, Press = -2.58180140754628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17515.368   -17515.368   -17653.378   -17653.378    266.98979    266.98979    44092.932    44092.932   -392.76764   -392.76764 
   22000   -17519.539   -17519.539   -17657.437   -17657.437    266.77318    266.77318    44034.296    44034.296    1679.2167    1679.2167 
Loop time of 138.058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.349 hours/ns, 7.243 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.55     | 137.55     | 137.55     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10039    | 0.10039    | 0.10039    |   0.0 |  0.07
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36408    | 0.36408    | 0.36408    |   0.0 |  0.26
Other   |            | 0.03987    |            |       |  0.03

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:    157317 ave 157317 max 157317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314634 ave 314634 max 314634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314634
Ave neighs/atom = 78.6585
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 = 273.460700173341, Press = -1.89357353228183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17519.539   -17519.539   -17657.437   -17657.437    266.77318    266.77318    44034.296    44034.296    1679.2167    1679.2167 
   23000   -17513.188   -17513.188   -17654.199   -17654.199    272.79637    272.79637    44104.021    44104.021   -684.55853   -684.55853 
Loop time of 136.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.818 hours/ns, 7.345 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.76     | 135.76     | 135.76     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12052    | 0.12052    | 0.12052    |   0.0 |  0.09
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.24285    | 0.24285    | 0.24285    |   0.0 |  0.18
Other   |            | 0.02006    |            |       |  0.01

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:    157285 ave 157285 max 157285 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314570 ave 314570 max 314570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314570
Ave neighs/atom = 78.6425
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 = 273.377347822877, Press = 0.793819983828244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17513.188   -17513.188   -17654.199   -17654.199    272.79637    272.79637    44104.021    44104.021   -684.55853   -684.55853 
   24000   -17515.395   -17515.395   -17656.458   -17656.458     272.8946     272.8946    44090.688    44090.688   -574.97566   -574.97566 
Loop time of 130.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.304 hours/ns, 7.652 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.26     | 130.26     | 130.26     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09065    | 0.09065    | 0.09065    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30328    | 0.30328    | 0.30328    |   0.0 |  0.23
Other   |            | 0.04003    |            |       |  0.03

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:    157198 ave 157198 max 157198 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314396 ave 314396 max 314396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314396
Ave neighs/atom = 78.599
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 = 273.343505987304, Press = -4.08065656137008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17515.395   -17515.395   -17656.458   -17656.458     272.8946     272.8946    44090.688    44090.688   -574.97566   -574.97566 
   25000   -17511.725   -17511.725   -17656.156   -17656.156    279.41124    279.41124    44045.763    44045.763    1359.1481    1359.1481 
Loop time of 120.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.718 ns/day, 33.403 hours/ns, 8.316 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.9      | 119.9      | 119.9      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040315   | 0.040315   | 0.040315   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28392    | 0.28392    | 0.28392    |   0.0 |  0.24
Other   |            | 0.03043    |            |       |  0.03

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:    157290 ave 157290 max 157290 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314580 ave 314580 max 314580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314580
Ave neighs/atom = 78.645
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 = 273.355731659338, Press = -0.128068950558623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17511.725   -17511.725   -17656.156   -17656.156    279.41124    279.41124    44045.763    44045.763    1359.1481    1359.1481 
   26000   -17518.221   -17518.221    -17658.88    -17658.88    272.11415    272.11415    44084.476    44084.476   -581.24573   -581.24573 
Loop time of 121.075 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.632 hours/ns, 8.259 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.71     | 120.71     | 120.71     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080274   | 0.080274   | 0.080274   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24284    | 0.24284    | 0.24284    |   0.0 |  0.20
Other   |            | 0.03986    |            |       |  0.03

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:    157338 ave 157338 max 157338 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314676 ave 314676 max 314676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314676
Ave neighs/atom = 78.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.332610319088, Press = -1.39017278178387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17518.221   -17518.221    -17658.88    -17658.88    272.11415    272.11415    44084.476    44084.476   -581.24573   -581.24573 
   27000   -17512.593   -17512.593   -17654.867   -17654.867    275.24019    275.24019    44068.036    44068.036    644.34732    644.34732 
Loop time of 121.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.802 hours/ns, 8.218 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.26     | 121.26     | 121.26     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060321   | 0.060321   | 0.060321   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32174    | 0.32174    | 0.32174    |   0.0 |  0.26
Other   |            | 0.0402     |            |       |  0.03

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:    157257 ave 157257 max 157257 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314514 ave 314514 max 314514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314514
Ave neighs/atom = 78.6285
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 = 273.271158548792, Press = -2.17096718929783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17512.593   -17512.593   -17654.867   -17654.867    275.24019    275.24019    44068.036    44068.036    644.34732    644.34732 
   28000   -17517.828   -17517.828   -17657.662   -17657.662    270.51775    270.51775    44075.149    44075.149    24.110064    24.110064 
Loop time of 110.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.784 ns/day, 30.595 hours/ns, 9.079 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.78     | 109.78     | 109.78     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10134    | 0.10134    | 0.10134    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22261    | 0.22261    | 0.22261    |   0.0 |  0.20
Other   |            | 0.03993    |            |       |  0.04

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:    157287 ave 157287 max 157287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314574 ave 314574 max 314574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314574
Ave neighs/atom = 78.6435
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
44078.6449950434

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0