# 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 3.5199994325637833*${_u_distance}
variable latticeconst_converted equal 3.5199994325637833*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999943256378
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 = 0.000477076 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005
pair_coeff    * * 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 43614.1869077182    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.1869077182/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.1869077182/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.1869077182/(1*1*${_u_distance})
variable      V0_metal equal 43614.1869077182/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.1869077182*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.1869077182 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.90187, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.187    43614.187    3204.6923    3204.6923 
    1000   -17541.275   -17541.275   -17677.507   -17677.507     263.5487     263.5487    44012.946    44012.946    926.23188    926.23188 
Loop time of 41.6906 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.581 hours/ns, 23.986 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.129     | 41.129     | 41.129     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15983    | 0.15983    | 0.15983    |   0.0 |  0.38
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34046    | 0.34046    | 0.34046    |   0.0 |  0.82
Other   |            | 0.06145    |            |       |  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:  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   -17541.275   -17541.275   -17677.507   -17677.507     263.5487     263.5487    44012.946    44012.946    926.23188    926.23188 
    2000   -17542.827   -17542.827   -17676.834   -17676.834    259.24548    259.24548    44044.483    44044.483   -735.81856   -735.81856 
Loop time of 42.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.235     | 41.235     | 41.235     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19624    | 0.19624    | 0.19624    |   0.0 |  0.47
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.47879    | 0.47879    | 0.47879    |   0.0 |  1.14
Other   |            | 0.1154     |            |       |  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:  714470 ave 714470 max 714470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714470
Ave neighs/atom = 178.618
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 = 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   -17542.827   -17542.827   -17676.834   -17676.834    259.24548    259.24548    44044.483    44044.483   -735.81856   -735.81856 
    3000    -17547.61    -17547.61   -17676.961   -17676.961    250.23831    250.23831    44020.658    44020.658    346.71393    346.71393 
Loop time of 43.7861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.973 ns/day, 12.163 hours/ns, 22.838 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.132     | 43.132     | 43.132     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17369    | 0.17369    | 0.17369    |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40411    | 0.40411    | 0.40411    |   0.0 |  0.92
Other   |            | 0.07674    |            |       |  0.18

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:  714174 ave 714174 max 714174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714174
Ave neighs/atom = 178.543
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    -17547.61    -17547.61   -17676.961   -17676.961    250.23831    250.23831    44020.658    44020.658    346.71393    346.71393 
    4000   -17540.912   -17540.912   -17673.515   -17673.515    256.52825    256.52825    44042.906    44042.906   -232.66187   -232.66187 
Loop time of 41.9452 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.060 ns/day, 11.651 hours/ns, 23.841 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.237     | 41.237     | 41.237     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13427    | 0.13427    | 0.13427    |   0.0 |  0.32
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.53211    | 0.53211    | 0.53211    |   0.0 |  1.27
Other   |            | 0.04178    |            |       |  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:  714728 ave 714728 max 714728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714728
Ave neighs/atom = 178.682
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   -17540.912   -17540.912   -17673.515   -17673.515    256.52825    256.52825    44042.906    44042.906   -232.66187   -232.66187 
    5000   -17547.872   -17547.872   -17676.587   -17676.587    249.00618    249.00618    44022.299    44022.299    264.31028    264.31028 
Loop time of 45.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.605 hours/ns, 22.037 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.781     | 44.781     | 44.781     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11406    | 0.11406    | 0.11406    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46164    | 0.46164    | 0.46164    |   0.0 |  1.02
Other   |            | 0.02149    |            |       |  0.05

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:  714626 ave 714626 max 714626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714626
Ave neighs/atom = 178.656
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 = 250.626119451577, Press = -211.687156345691
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   -17547.872   -17547.872   -17676.587   -17676.587    249.00618    249.00618    44022.299    44022.299    264.31028    264.31028 
    6000   -17543.195   -17543.195   -17673.873   -17673.873    252.80735    252.80735    44017.778    44017.778    844.43282    844.43282 
Loop time of 43.9133 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.198 hours/ns, 22.772 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.181     | 43.181     | 43.181     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13405    | 0.13405    | 0.13405    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51644    | 0.51644    | 0.51644    |   0.0 |  1.18
Other   |            | 0.08152    |            |       |  0.19

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:  714678 ave 714678 max 714678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714678
Ave neighs/atom = 178.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.190542518411, Press = -22.5762931968681
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   -17543.195   -17543.195   -17673.873   -17673.873    252.80735    252.80735    44017.778    44017.778    844.43282    844.43282 
    7000   -17543.969   -17543.969   -17676.846   -17676.846    257.05808    257.05808    43994.792    43994.792    1630.3952    1630.3952 
Loop time of 44.6944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.933 ns/day, 12.415 hours/ns, 22.374 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.153     | 44.153     | 44.153     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11387    | 0.11387    | 0.11387    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40601    | 0.40601    | 0.40601    |   0.0 |  0.91
Other   |            | 0.02145    |            |       |  0.05

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:  715056 ave 715056 max 715056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715056
Ave neighs/atom = 178.764
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.96538090301, Press = 15.5336695938429
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   -17543.969   -17543.969   -17676.846   -17676.846    257.05808    257.05808    43994.792    43994.792    1630.3952    1630.3952 
    8000   -17542.841   -17542.841   -17676.635   -17676.635    258.83495    258.83495     44065.25     44065.25   -1750.8255   -1750.8255 
Loop time of 41.9635 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.059 ns/day, 11.657 hours/ns, 23.830 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.305     | 41.305     | 41.305     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21386    | 0.21386    | 0.21386    |   0.0 |  0.51
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40299    | 0.40299    | 0.40299    |   0.0 |  0.96
Other   |            | 0.0414     |            |       |  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:  715210 ave 715210 max 715210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715210
Ave neighs/atom = 178.803
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.576487765511, Press = 14.6145239400313
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   -17542.841   -17542.841   -17676.635   -17676.635    258.83495    258.83495     44065.25     44065.25   -1750.8255   -1750.8255 
    9000   -17545.566   -17545.566   -17676.668   -17676.668    253.62423    253.62423    44062.995    44062.995   -1490.7376   -1490.7376 
Loop time of 43.7941 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.153     | 43.153     | 43.153     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13404    | 0.13404    | 0.13404    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.48531    | 0.48531    | 0.48531    |   0.0 |  1.11
Other   |            | 0.02171    |            |       |  0.05

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:  714298 ave 714298 max 714298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714298
Ave neighs/atom = 178.575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.398180058867, Press = -6.21987433136621
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   -17545.566   -17545.566   -17676.668   -17676.668    253.62423    253.62423    44062.995    44062.995   -1490.7376   -1490.7376 
   10000   -17539.333   -17539.333   -17673.877   -17673.877     260.2839     260.2839    44046.408    44046.408    -285.5264    -285.5264 
Loop time of 50.4263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.713 ns/day, 14.007 hours/ns, 19.831 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.558     | 49.558     | 49.558     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22467    | 0.22467    | 0.22467    |   0.0 |  0.45
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.59143    | 0.59143    | 0.59143    |   0.0 |  1.17
Other   |            | 0.05171    |            |       |  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:  713802 ave 713802 max 713802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713802
Ave neighs/atom = 178.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.722668648753, Press = -6.41262312389758
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   -17539.333   -17539.333   -17673.877   -17673.877     260.2839     260.2839    44046.408    44046.408    -285.5264    -285.5264 
   11000   -17543.028   -17543.028   -17674.122   -17674.122    253.60856    253.60856    44017.382    44017.382    945.54663    945.54663 
Loop time of 49.6416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.789 hours/ns, 20.144 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.89      | 48.89      | 48.89      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19425    | 0.19425    | 0.19425    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47606    | 0.47606    | 0.47606    |   0.0 |  0.96
Other   |            | 0.08167    |            |       |  0.16

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:  714370 ave 714370 max 714370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714370
Ave neighs/atom = 178.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.86550692728, Press = -3.29411178693323
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   -17543.028   -17543.028   -17674.122   -17674.122    253.60856    253.60856    44017.382    44017.382    945.54663    945.54663 
   12000    -17548.42    -17548.42    -17676.78    -17676.78    248.32111    248.32111    43993.115    43993.115    1899.7913    1899.7913 
Loop time of 49.7422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.817 hours/ns, 20.104 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.06      | 49.06      | 49.06      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11435    | 0.11435    | 0.11435    |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.50644    | 0.50644    | 0.50644    |   0.0 |  1.02
Other   |            | 0.06172    |            |       |  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:  715032 ave 715032 max 715032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715032
Ave neighs/atom = 178.758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.776222525635, Press = 2.55137807551788
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    -17548.42    -17548.42    -17676.78    -17676.78    248.32111    248.32111    43993.115    43993.115    1899.7913    1899.7913 
   13000   -17544.017   -17544.017   -17676.294   -17676.294    255.90053    255.90053    44069.059    44069.059   -1969.4237   -1969.4237 
Loop time of 50.3122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.717 ns/day, 13.976 hours/ns, 19.876 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.396     | 49.396     | 49.396     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16608    | 0.16608    | 0.16608    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.68866    | 0.68866    | 0.68866    |   0.0 |  1.37
Other   |            | 0.06179    |            |       |  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:  715052 ave 715052 max 715052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715052
Ave neighs/atom = 178.763
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.765105102114, Press = 6.01109851075783
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   -17544.017   -17544.017   -17676.294   -17676.294    255.90053    255.90053    44069.059    44069.059   -1969.4237   -1969.4237 
   14000   -17547.376   -17547.376    -17677.21    -17677.21    251.17377    251.17377    44081.209    44081.209   -2723.2006   -2723.2006 
Loop time of 49.6841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.801 hours/ns, 20.127 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.063     | 49.063     | 49.063     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15383    | 0.15383    | 0.15383    |   0.0 |  0.31
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.44537    | 0.44537    | 0.44537    |   0.0 |  0.90
Other   |            | 0.02153    |            |       |  0.04

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:  714128 ave 714128 max 714128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714128
Ave neighs/atom = 178.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.604935636125, Press = -1.97605381280954
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   -17547.376   -17547.376    -17677.21    -17677.21    251.17377    251.17377    44081.209    44081.209   -2723.2006   -2723.2006 
   15000   -17546.257   -17546.257   -17677.096   -17677.096    253.11758    253.11758    44031.144    44031.144   -157.27656   -157.27656 
Loop time of 50.7376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.703 ns/day, 14.094 hours/ns, 19.709 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.953     | 49.953     | 49.953     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1261     | 0.1261     | 0.1261     |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57673    | 0.57673    | 0.57673    |   0.0 |  1.14
Other   |            | 0.08181    |            |       |  0.16

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:  713810 ave 713810 max 713810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713810
Ave neighs/atom = 178.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.676898468446, Press = -3.29181275709142
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   -17546.257   -17546.257   -17677.096   -17677.096    253.11758    253.11758    44031.144    44031.144   -157.27656   -157.27656 
   16000   -17542.396   -17542.396   -17675.103   -17675.103    256.72886    256.72886    44021.741    44021.741    663.82647    663.82647 
Loop time of 50.0992 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.916 hours/ns, 19.960 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.389     | 49.389     | 49.389     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14863    | 0.14863    | 0.14863    |   0.0 |  0.30
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.46995    | 0.46995    | 0.46995    |   0.0 |  0.94
Other   |            | 0.09163    |            |       |  0.18

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:  714472 ave 714472 max 714472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714472
Ave neighs/atom = 178.618
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 = 252.85894939205, Press = -1.54508892189633
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   -17542.396   -17542.396   -17675.103   -17675.103    256.72886    256.72886    44021.741    44021.741    663.82647    663.82647 
   17000   -17543.265   -17543.265   -17675.565   -17675.565    255.94251    255.94251    44028.099    44028.099    287.64378    287.64378 
Loop time of 50.1122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.724 ns/day, 13.920 hours/ns, 19.955 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.25      | 49.25      | 49.25      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26441    | 0.26441    | 0.26441    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48616    | 0.48616    | 0.48616    |   0.0 |  0.97
Other   |            | 0.1118     |            |       |  0.22

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:  714848 ave 714848 max 714848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714848
Ave neighs/atom = 178.712
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.94787673176, Press = 1.16821881893947
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   -17543.265   -17543.265   -17675.565   -17675.565    255.94251    255.94251    44028.099    44028.099    287.64378    287.64378 
   18000   -17547.262   -17547.262   -17675.809   -17675.809     248.6842     248.6842    44050.245    44050.245   -1055.8257   -1055.8257 
Loop time of 50.6858 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.705 ns/day, 14.079 hours/ns, 19.729 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.766     | 49.766     | 49.766     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38187    | 0.38187    | 0.38187    |   0.0 |  0.75
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51618    | 0.51618    | 0.51618    |   0.0 |  1.02
Other   |            | 0.02163    |            |       |  0.04

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:  714666 ave 714666 max 714666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714666
Ave neighs/atom = 178.667
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993730487501, Press = -0.433727706940317
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   -17547.262   -17547.262   -17675.809   -17675.809     248.6842     248.6842    44050.245    44050.245   -1055.8257   -1055.8257 
   19000   -17545.236   -17545.236   -17675.767   -17675.767    252.52142    252.52142    44034.367    44034.367   -238.76466   -238.76466 
Loop time of 50.7826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.701 ns/day, 14.106 hours/ns, 19.692 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.997     | 49.997     | 49.997     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13409    | 0.13409    | 0.13409    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58022    | 0.58022    | 0.58022    |   0.0 |  1.14
Other   |            | 0.07169    |            |       |  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:  714394 ave 714394 max 714394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714394
Ave neighs/atom = 178.599
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 = 252.966884579746, Press = -3.35193764466545
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   -17545.236   -17545.236   -17675.767   -17675.767    252.52142    252.52142    44034.367    44034.367   -238.76466   -238.76466 
   20000   -17543.892   -17543.892    -17676.14    -17676.14    255.84402    255.84402    44004.995    44004.995    1186.3139    1186.3139 
Loop time of 49.8217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.979     | 48.979     | 48.979     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20584    | 0.20584    | 0.20584    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55453    | 0.55453    | 0.55453    |   0.0 |  1.11
Other   |            | 0.08185    |            |       |  0.16

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:  714644 ave 714644 max 714644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714644
Ave neighs/atom = 178.661
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.86650621231, Press = -1.66838165482129
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   -17543.892   -17543.892    -17676.14    -17676.14    255.84402    255.84402    44004.995    44004.995    1186.3139    1186.3139 
   21000   -17548.955   -17548.955   -17679.054   -17679.054    251.68702    251.68702    44002.848    44002.848    900.32067    900.32067 
Loop time of 48.9554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.599 hours/ns, 20.427 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.28      | 48.28      | 48.28      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10415    | 0.10415    | 0.10415    |   0.0 |  0.21
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.54984    | 0.54984    | 0.54984    |   0.0 |  1.12
Other   |            | 0.02164    |            |       |  0.04

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:  715174 ave 715174 max 715174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715174
Ave neighs/atom = 178.793
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.828963331385, Press = 1.87547630929737
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   -17548.955   -17548.955   -17679.054   -17679.054    251.68702    251.68702    44002.848    44002.848    900.32067    900.32067 
   22000   -17545.609   -17545.609   -17675.513   -17675.513    251.30801    251.30801    44081.588    44081.588   -2554.1815   -2554.1815 
Loop time of 49.0835 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.760 ns/day, 13.634 hours/ns, 20.373 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.329     | 48.329     | 48.329     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15059    | 0.15059    | 0.15059    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51231    | 0.51231    | 0.51231    |   0.0 |  1.04
Other   |            | 0.09182    |            |       |  0.19

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:  714852 ave 714852 max 714852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714852
Ave neighs/atom = 178.713
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.866158234866, Press = 1.56465266007956
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   -17545.609   -17545.609   -17675.513   -17675.513    251.30801    251.30801    44081.588    44081.588   -2554.1815   -2554.1815 
   23000     -17540.3     -17540.3   -17674.108   -17674.108     258.8625     258.8625    44080.354    44080.354   -1985.8236   -1985.8236 
Loop time of 47.6713 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.242 hours/ns, 20.977 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.576     | 46.576     | 46.576     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29049    | 0.29049    | 0.29049    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.72307    | 0.72307    | 0.72307    |   0.0 |  1.52
Other   |            | 0.08161    |            |       |  0.17

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:  713680 ave 713680 max 713680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713680
Ave neighs/atom = 178.42
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.944096994729, Press = -2.91094211788194
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     -17540.3     -17540.3   -17674.108   -17674.108     258.8625     258.8625    44080.354    44080.354   -1985.8236   -1985.8236 
   24000   -17545.555   -17545.555   -17676.499   -17676.499    253.32024    253.32024     44025.19     44025.19    289.39201    289.39201 
Loop time of 48.8396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.769 ns/day, 13.567 hours/ns, 20.475 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.773     | 47.773     | 47.773     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16525    | 0.16525    | 0.16525    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.84011    | 0.84011    | 0.84011    |   0.0 |  1.72
Other   |            | 0.06169    |            |       |  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:  713952 ave 713952 max 713952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713952
Ave neighs/atom = 178.488
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.023335908247, Press = -2.03726507169489
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   -17545.555   -17545.555   -17676.499   -17676.499    253.32024    253.32024     44025.19     44025.19    289.39201    289.39201 
   25000   -17545.226   -17545.226   -17675.351   -17675.351    251.73616    251.73616    44020.014    44020.014    586.11506    586.11506 
Loop time of 47.6699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.242 hours/ns, 20.978 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.947     | 46.947     | 46.947     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19539    | 0.19539    | 0.19539    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4656     | 0.4656     | 0.4656     |   0.0 |  0.98
Other   |            | 0.06167    |            |       |  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:  714852 ave 714852 max 714852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714852
Ave neighs/atom = 178.713
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.058333270396, Press = 0.200542924759738
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   -17545.226   -17545.226   -17675.351   -17675.351    251.73616    251.73616    44020.014    44020.014    586.11506    586.11506 
   26000   -17544.324   -17544.324   -17675.056   -17675.056    252.91042    252.91042     44033.16     44033.16    32.094565    32.094565 
Loop time of 47.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.819 ns/day, 13.194 hours/ns, 21.054 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.733     | 46.733     | 46.733     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15468    | 0.15468    | 0.15468    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52628    | 0.52628    | 0.52628    |   0.0 |  1.11
Other   |            | 0.08331    |            |       |  0.18

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:  715062 ave 715062 max 715062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715062
Ave neighs/atom = 178.766
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44032.2052332534

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0