# 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 3.5224674642086033*${_u_distance}
variable latticeconst_converted equal 3.5224674642086033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5224674642086
Lattice spacing in x,y,z = 3.52247 3.52247 3.52247
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2247 35.2247 35.2247)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455856 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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
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 43705.9909139024    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43705.9909139024*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43705.9909139024 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17653.442   -17653.442   -17794.636   -17794.636       273.15       273.15    43705.991    43705.991     3450.536     3450.536 
    1000   -17509.512   -17509.512   -17653.505   -17653.505    278.56547    278.56547    44759.532    44759.532   -1660.8637   -1660.8637 
Loop time of 26.8505 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.218 ns/day, 7.458 hours/ns, 37.243 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.2       | 26.2       | 26.2       |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15149    | 0.15149    | 0.15149    |   0.0 |  0.56
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39702    | 0.39702    | 0.39702    |   0.0 |  1.48
Other   |            | 0.1018     |            |       |  0.38

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17509.512   -17509.512   -17653.505   -17653.505    278.56547    278.56547    44759.532    44759.532   -1660.8637   -1660.8637 
    2000   -17517.022   -17517.022   -17659.561   -17659.561    275.75061    275.75061    44696.293    44696.293   -172.43247   -172.43247 
Loop time of 29.0165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.978 ns/day, 8.060 hours/ns, 34.463 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.427     | 28.427     | 28.427     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11059    | 0.11059    | 0.11059    |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37767    | 0.37767    | 0.37767    |   0.0 |  1.30
Other   |            | 0.1012     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7912 ave 7912 max 7912 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:  555608 ave 555608 max 555608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555608
Ave neighs/atom = 138.902
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.022   -17517.022   -17659.561   -17659.561    275.75061    275.75061    44696.293    44696.293   -172.43247   -172.43247 
    3000   -17518.398   -17518.398   -17656.758   -17656.758     267.6657     267.6657    44686.509    44686.509    725.06237    725.06237 
Loop time of 28.2657 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.057 ns/day, 7.852 hours/ns, 35.379 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.507     | 27.507     | 27.507     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15844    | 0.15844    | 0.15844    |   0.0 |  0.56
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49722    | 0.49722    | 0.49722    |   0.0 |  1.76
Other   |            | 0.1027     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7985 ave 7985 max 7985 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:  556202 ave 556202 max 556202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556202
Ave neighs/atom = 139.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17518.398   -17518.398   -17656.758   -17656.758     267.6657     267.6657    44686.509    44686.509    725.06237    725.06237 
    4000   -17513.311   -17513.311   -17655.211   -17655.211    274.51416    274.51416    44701.663    44701.663    473.58604    473.58604 
Loop time of 28.2207 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.062 ns/day, 7.839 hours/ns, 35.435 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.625     | 27.625     | 27.625     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13874    | 0.13874    | 0.13874    |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37594    | 0.37594    | 0.37594    |   0.0 |  1.33
Other   |            | 0.08104    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7935 ave 7935 max 7935 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:  556050 ave 556050 max 556050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556050
Ave neighs/atom = 139.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.311   -17513.311   -17655.211   -17655.211    274.51416    274.51416    44701.663    44701.663    473.58604    473.58604 
    5000   -17520.208   -17520.208   -17659.225   -17659.225      268.939      268.939    44707.294    44707.294   -743.69182   -743.69182 
Loop time of 27.2124 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.175 ns/day, 7.559 hours/ns, 36.748 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    | 26.623     | 26.623     | 26.623     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11108    | 0.11108    | 0.11108    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45697    | 0.45697    | 0.45697    |   0.0 |  1.68
Other   |            | 0.02112    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8031 ave 8031 max 8031 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:  556012 ave 556012 max 556012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556012
Ave neighs/atom = 139.003
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 = 271.610114907968, Press = 562.656696101977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17520.208   -17520.208   -17659.225   -17659.225      268.939      268.939    44707.294    44707.294   -743.69182   -743.69182 
    6000   -17513.357   -17513.357   -17656.467   -17656.467    276.85614    276.85614    44694.136    44694.136    587.95521    587.95521 
Loop time of 28.1795 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.066 ns/day, 7.828 hours/ns, 35.487 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.343     | 27.343     | 27.343     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22161    | 0.22161    | 0.22161    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48403    | 0.48403    | 0.48403    |   0.0 |  1.72
Other   |            | 0.1313     |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7941 ave 7941 max 7941 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:  556072 ave 556072 max 556072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556072
Ave neighs/atom = 139.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.010594079539, Press = 2.48445204152969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17513.357   -17513.357   -17656.467   -17656.467    276.85614    276.85614    44694.136    44694.136    587.95521    587.95521 
    7000    -17518.11    -17518.11   -17656.641   -17656.641    267.99824    267.99824    44744.347    44744.347   -1973.9866   -1973.9866 
Loop time of 28.4093 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.041 ns/day, 7.891 hours/ns, 35.200 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.855     | 27.855     | 27.855     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21107    | 0.21107    | 0.21107    |   0.0 |  0.74
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3221     | 0.3221     | 0.3221     |   0.0 |  1.13
Other   |            | 0.02109    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7970 ave 7970 max 7970 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:  555972 ave 555972 max 555972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555972
Ave neighs/atom = 138.993
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 = 272.876205279934, Press = 36.2634161453814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17518.11    -17518.11   -17656.641   -17656.641    267.99824    267.99824    44744.347    44744.347   -1973.9866   -1973.9866 
    8000   -17517.586   -17517.586   -17659.318   -17659.318    274.18991    274.18991    44648.191    44648.191    1954.8878    1954.8878 
Loop time of 28.8986 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.027 hours/ns, 34.604 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.381     | 28.381     | 28.381     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091448   | 0.091448   | 0.091448   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40442    | 0.40442    | 0.40442    |   0.0 |  1.40
Other   |            | 0.02124    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7977 ave 7977 max 7977 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:  555938 ave 555938 max 555938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555938
Ave neighs/atom = 138.984
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 = 273.099676415729, Press = 6.7212103473264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17517.586   -17517.586   -17659.318   -17659.318    274.18991    274.18991    44648.191    44648.191    1954.8878    1954.8878 
    9000   -17509.967   -17509.967   -17654.197   -17654.197    279.02252    279.02252    44749.238    44749.238   -1300.1555   -1300.1555 
Loop time of 28.1815 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.066 ns/day, 7.828 hours/ns, 35.484 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.688     | 27.688     | 27.688     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31044    | 0.31044    | 0.31044    |   0.0 |  1.10
Other   |            | 0.032      |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7990 ave 7990 max 7990 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:  556330 ave 556330 max 556330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556330
Ave neighs/atom = 139.083
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 = 273.115332266216, Press = 7.9443394827811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17509.967   -17509.967   -17654.197   -17654.197    279.02252    279.02252    44749.238    44749.238   -1300.1555   -1300.1555 
   10000   -17518.595   -17518.595    -17660.03    -17660.03    273.61631    273.61631    44655.782    44655.782    1450.5318    1450.5318 
Loop time of 27.0439 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.195 ns/day, 7.512 hours/ns, 36.977 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.407     | 26.407     | 26.407     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1311     | 0.1311     | 0.1311     |   0.0 |  0.48
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.44433    | 0.44433    | 0.44433    |   0.0 |  1.64
Other   |            | 0.06118    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7973 ave 7973 max 7973 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:  555734 ave 555734 max 555734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555734
Ave neighs/atom = 138.934
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 = 273.44683620584, Press = 16.3835204848282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17518.595   -17518.595    -17660.03    -17660.03    273.61631    273.61631    44655.782    44655.782    1450.5318    1450.5318 
   11000   -17513.671   -17513.671    -17657.26    -17657.26    277.78294    277.78294    44727.714    44727.714   -1104.3251   -1104.3251 
Loop time of 27.6472 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.170 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.042     | 27.042     | 27.042     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17112    | 0.17112    | 0.17112    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33281    | 0.33281    | 0.33281    |   0.0 |  1.20
Other   |            | 0.1013     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7994 ave 7994 max 7994 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:  556354 ave 556354 max 556354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556354
Ave neighs/atom = 139.089
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 = 273.561513351622, Press = 0.414831260891306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17513.671   -17513.671    -17657.26    -17657.26    277.78294    277.78294    44727.714    44727.714   -1104.3251   -1104.3251 
   12000   -17518.517   -17518.517   -17656.718   -17656.718       267.36       267.36    44699.526    44699.526    139.32065    139.32065 
Loop time of 26.9969 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.200 ns/day, 7.499 hours/ns, 37.041 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    | 26.424     | 26.424     | 26.424     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071572   | 0.071572   | 0.071572   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42295    | 0.42295    | 0.42295    |   0.0 |  1.57
Other   |            | 0.07825    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8010 ave 8010 max 8010 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:  555932 ave 555932 max 555932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555932
Ave neighs/atom = 138.983
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 = 273.545854786623, Press = 7.42847519604732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17518.517   -17518.517   -17656.718   -17656.718       267.36       267.36    44699.526    44699.526    139.32065    139.32065 
   13000   -17516.148   -17516.148   -17655.661   -17655.661    269.89749    269.89749    44702.277    44702.277    190.36125    190.36125 
Loop time of 27.3014 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.165 ns/day, 7.584 hours/ns, 36.628 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.608     | 26.608     | 26.608     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1301     | 0.1301     | 0.1301     |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50216    | 0.50216    | 0.50216    |   0.0 |  1.84
Other   |            | 0.06102    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7920 ave 7920 max 7920 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:  555910 ave 555910 max 555910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555910
Ave neighs/atom = 138.977
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 = 273.542336593452, Press = 5.93839061355805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17516.148   -17516.148   -17655.661   -17655.661    269.89749    269.89749    44702.277    44702.277    190.36125    190.36125 
   14000   -17514.635   -17514.635   -17655.968   -17655.968    273.41824    273.41824    44700.973    44700.973     450.7357     450.7357 
Loop time of 25.4333 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.065 hours/ns, 39.318 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    | 24.9       | 24.9       | 24.9       |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10043    | 0.10043    | 0.10043    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39179    | 0.39179    | 0.39179    |   0.0 |  1.54
Other   |            | 0.04093    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7998 ave 7998 max 7998 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:  555990 ave 555990 max 555990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555990
Ave neighs/atom = 138.998
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 = 273.488848620576, Press = 1.88790259378232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17514.635   -17514.635   -17655.968   -17655.968    273.41824    273.41824    44700.973    44700.973     450.7357     450.7357 
   15000   -17516.627   -17516.627   -17659.374   -17659.374    276.15437    276.15437    44718.649    44718.649   -1236.6537   -1236.6537 
Loop time of 25.1544 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.435 ns/day, 6.987 hours/ns, 39.754 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.529     | 24.529     | 24.529     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16031    | 0.16031    | 0.16031    |   0.0 |  0.64
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42429    | 0.42429    | 0.42429    |   0.0 |  1.69
Other   |            | 0.04077    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7907 ave 7907 max 7907 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:  555886 ave 555886 max 555886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555886
Ave neighs/atom = 138.971
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 = 273.506638814062, Press = 8.43419257532545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17516.627   -17516.627   -17659.374   -17659.374    276.15437    276.15437    44718.649    44718.649   -1236.6537   -1236.6537 
   16000   -17513.989   -17513.989   -17657.164   -17657.164    276.98211    276.98211    44670.101    44670.101    1453.3451    1453.3451 
Loop time of 24.2465 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.563 ns/day, 6.735 hours/ns, 41.243 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.801     | 23.801     | 23.801     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27268    | 0.27268    | 0.27268    |   0.0 |  1.12
Other   |            | 0.02112    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8012 ave 8012 max 8012 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:  555864 ave 555864 max 555864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555864
Ave neighs/atom = 138.966
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.451996105149, Press = -0.740696065002259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17513.989   -17513.989   -17657.164   -17657.164    276.98211    276.98211    44670.101    44670.101    1453.3451    1453.3451 
   17000   -17518.991   -17518.991   -17660.244   -17660.244    273.26438    273.26438    44712.941    44712.941   -1266.8481   -1266.8481 
Loop time of 24.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.459 ns/day, 6.939 hours/ns, 40.032 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    | 24.506     | 24.506     | 24.506     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070428   | 0.070428   | 0.070428   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36267    | 0.36267    | 0.36267    |   0.0 |  1.45
Other   |            | 0.04099    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7972 ave 7972 max 7972 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:  556174 ave 556174 max 556174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556174
Ave neighs/atom = 139.043
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 = 273.40331236816, Press = 5.21154505870467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17518.991   -17518.991   -17660.244   -17660.244    273.26438    273.26438    44712.941    44712.941   -1266.8481   -1266.8481 
   18000    -17514.77    -17514.77   -17656.957   -17656.957     275.0712     275.0712    44689.594    44689.594    671.77133    671.77133 
Loop time of 24.2196 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.567 ns/day, 6.728 hours/ns, 41.289 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.679     | 23.679     | 23.679     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14931    | 0.14931    | 0.14931    |   0.0 |  0.62
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.35002    | 0.35002    | 0.35002    |   0.0 |  1.45
Other   |            | 0.04117    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7991 ave 7991 max 7991 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:  556022 ave 556022 max 556022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556022
Ave neighs/atom = 139.006
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 = 273.504783909426, Press = 3.48290169497012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17514.77    -17514.77   -17656.957   -17656.957     275.0712     275.0712    44689.594    44689.594    671.77133    671.77133 
   19000   -17519.305   -17519.305   -17657.982   -17657.982    268.27963    268.27963    44721.253    44721.253   -1113.7148   -1113.7148 
Loop time of 24.0162 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.598 ns/day, 6.671 hours/ns, 41.639 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.622     | 23.622     | 23.622     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070867   | 0.070867   | 0.070867   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3025     | 0.3025     | 0.3025     |   0.0 |  1.26
Other   |            | 0.02094    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7968 ave 7968 max 7968 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:  556122 ave 556122 max 556122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556122
Ave neighs/atom = 139.03
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 = 273.462644224093, Press = 1.52041177529743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17519.305   -17519.305   -17657.982   -17657.982    268.27963    268.27963    44721.253    44721.253   -1113.7148   -1113.7148 
   20000    -17516.81    -17516.81   -17660.261   -17660.261    277.51446    277.51446     44677.01     44677.01     524.3543     524.3543 
Loop time of 24.0806 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.588 ns/day, 6.689 hours/ns, 41.527 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.445     | 23.445     | 23.445     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070893   | 0.070893   | 0.070893   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52379    | 0.52379    | 0.52379    |   0.0 |  2.18
Other   |            | 0.04125    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7995 ave 7995 max 7995 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:  555948 ave 555948 max 555948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555948
Ave neighs/atom = 138.987
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 = 273.466965743853, Press = 4.6129798795867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17516.81    -17516.81   -17660.261   -17660.261    277.51446    277.51446     44677.01     44677.01     524.3543     524.3543 
   21000   -17514.559   -17514.559   -17657.405   -17657.405    276.34449    276.34449    44712.769    44712.769   -584.95065   -584.95065 
Loop time of 22.6228 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.819 ns/day, 6.284 hours/ns, 44.203 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.115     | 22.115     | 22.115     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090989   | 0.090989   | 0.090989   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39602    | 0.39602    | 0.39602    |   0.0 |  1.75
Other   |            | 0.02102    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8003 ave 8003 max 8003 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:  556140 ave 556140 max 556140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556140
Ave neighs/atom = 139.035
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 = 273.417212281243, Press = -0.504169231943915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17514.559   -17514.559   -17657.405   -17657.405    276.34449    276.34449    44712.769    44712.769   -584.95065   -584.95065 
   22000   -17521.335   -17521.335   -17660.635   -17660.635    269.48533    269.48533    44685.062    44685.062   -44.363487   -44.363487 
Loop time of 21.5433 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.011 ns/day, 5.984 hours/ns, 46.418 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.07      | 21.07      | 21.07      |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090367   | 0.090367   | 0.090367   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3418     | 0.3418     | 0.3418     |   0.0 |  1.59
Other   |            | 0.04098    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7951 ave 7951 max 7951 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:  555956 ave 555956 max 555956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555956
Ave neighs/atom = 138.989
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 = 273.316262069007, Press = 3.90085785540414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17521.335   -17521.335   -17660.635   -17660.635    269.48533    269.48533    44685.062    44685.062   -44.363487   -44.363487 
   23000   -17514.067   -17514.067   -17657.753   -17657.753    277.97164    277.97164    44686.669    44686.669    526.92647    526.92647 
Loop time of 21.1644 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.082 ns/day, 5.879 hours/ns, 47.249 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.715     | 20.715     | 20.715     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049532   | 0.049532   | 0.049532   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35961    | 0.35961    | 0.35961    |   0.0 |  1.70
Other   |            | 0.04065    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7970 ave 7970 max 7970 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:  556128 ave 556128 max 556128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556128
Ave neighs/atom = 139.032
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 = 273.290238840527, Press = 1.66951204815144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17514.067   -17514.067   -17657.753   -17657.753    277.97164    277.97164    44686.669    44686.669    526.92647    526.92647 
   24000   -17518.826   -17518.826   -17661.308   -17661.308    275.64128    275.64128    44705.614    44705.614   -1139.3606   -1139.3606 
Loop time of 21.7664 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.292     | 21.292     | 21.292     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11067    | 0.11067    | 0.11067    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32287    | 0.32287    | 0.32287    |   0.0 |  1.48
Other   |            | 0.04114    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7954 ave 7954 max 7954 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:  555934 ave 555934 max 555934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555934
Ave neighs/atom = 138.983
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 = 273.273709705257, Press = 1.55068608539798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17518.826   -17518.826   -17661.308   -17661.308    275.64128    275.64128    44705.614    44705.614   -1139.3606   -1139.3606 
   25000    -17516.12    -17516.12   -17657.178   -17657.178    272.88654    272.88654    44691.222    44691.222    501.37179    501.37179 
Loop time of 21.6102 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.998 ns/day, 6.003 hours/ns, 46.275 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.076     | 21.076     | 21.076     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070796   | 0.070796   | 0.070796   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44259    | 0.44259    | 0.44259    |   0.0 |  2.05
Other   |            | 0.02111    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8005 ave 8005 max 8005 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:  555992 ave 555992 max 555992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555992
Ave neighs/atom = 138.998
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 = 273.232351780956, Press = 2.70192993517533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -17516.12    -17516.12   -17657.178   -17657.178    272.88654    272.88654    44691.222    44691.222    501.37179    501.37179 
   26000    -17517.49    -17517.49   -17659.511   -17659.511    274.74998    274.74998    44705.779    44705.779   -645.40309   -645.40309 
Loop time of 21.5157 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.016 ns/day, 5.977 hours/ns, 46.478 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.102     | 21.102     | 21.102     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11045    | 0.11045    | 0.11045    |   0.0 |  0.51
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28244    | 0.28244    | 0.28244    |   0.0 |  1.31
Other   |            | 0.021      |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7949 ave 7949 max 7949 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:  555994 ave 555994 max 555994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555994
Ave neighs/atom = 138.999
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 = 273.144535249506, Press = -0.408318805122156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17517.49    -17517.49   -17659.511   -17659.511    274.74998    274.74998    44705.779    44705.779   -645.40309   -645.40309 
   27000    -17514.49    -17514.49   -17656.139   -17656.139    274.02819    274.02819    44720.162    44720.162   -575.77283   -575.77283 
Loop time of 21.6915 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.983 ns/day, 6.025 hours/ns, 46.101 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.197     | 21.197     | 21.197     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15076    | 0.15076    | 0.15076    |   0.0 |  0.70
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.3221     | 0.3221     | 0.3221     |   0.0 |  1.48
Other   |            | 0.0212     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8009 ave 8009 max 8009 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:  556134 ave 556134 max 556134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556134
Ave neighs/atom = 139.034
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 = 273.091912597813, Press = 3.92197414195346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17514.49    -17514.49   -17656.139   -17656.139    274.02819    274.02819    44720.162    44720.162   -575.77283   -575.77283 
   28000   -17516.155   -17516.155   -17656.257   -17656.257    271.03511    271.03511      44680.1      44680.1    1163.4591    1163.4591 
Loop time of 21.3621 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.045 ns/day, 5.934 hours/ns, 46.812 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.01      | 21.01      | 21.01      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07002    | 0.07002    | 0.07002    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26129    | 0.26129    | 0.26129    |   0.0 |  1.22
Other   |            | 0.02106    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7963 ave 7963 max 7963 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:  555982 ave 555982 max 555982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555982
Ave neighs/atom = 138.995
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 = 273.063852054419, Press = 0.471145986539026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17516.155   -17516.155   -17656.257   -17656.257    271.03511    271.03511      44680.1      44680.1    1163.4591    1163.4591 
   29000   -17516.724   -17516.724   -17657.051   -17657.051    271.47117    271.47117    44710.851    44710.851   -395.41708   -395.41708 
Loop time of 21.7192 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.978 ns/day, 6.033 hours/ns, 46.042 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.242     | 21.242     | 21.242     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11074    | 0.11074    | 0.11074    |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34559    | 0.34559    | 0.34559    |   0.0 |  1.59
Other   |            | 0.02115    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8006 ave 8006 max 8006 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:  556084 ave 556084 max 556084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556084
Ave neighs/atom = 139.021
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 = 273.084099833782, Press = 1.46412324534342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17516.724   -17516.724   -17657.051   -17657.051    271.47117    271.47117    44710.851    44710.851   -395.41708   -395.41708 
   30000   -17514.361   -17514.361   -17655.248   -17655.248     272.5556     272.5556     44705.75     44705.75    169.83364    169.83364 
Loop time of 21.5356 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.012 ns/day, 5.982 hours/ns, 46.435 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.022     | 21.022     | 21.022     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15086    | 0.15086    | 0.15086    |   0.0 |  0.70
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34143    | 0.34143    | 0.34143    |   0.0 |  1.59
Other   |            | 0.02095    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7981 ave 7981 max 7981 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:  555920 ave 555920 max 555920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555920
Ave neighs/atom = 138.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.096449886722, Press = 1.44698931585132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17514.361   -17514.361   -17655.248   -17655.248     272.5556     272.5556     44705.75     44705.75    169.83364    169.83364 
   31000    -17512.79    -17512.79   -17655.181   -17655.181    275.46508    275.46508    44698.235    44698.235    760.11738    760.11738 
Loop time of 21.4534 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.027 ns/day, 5.959 hours/ns, 46.613 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.962     | 20.962     | 20.962     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08999    | 0.08999    | 0.08999    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36069    | 0.36069    | 0.36069    |   0.0 |  1.68
Other   |            | 0.04098    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7986 ave 7986 max 7986 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:  556004 ave 556004 max 556004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556004
Ave neighs/atom = 139.001
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 = 273.113971758405, Press = 1.24533899624792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17512.79    -17512.79   -17655.181   -17655.181    275.46508    275.46508    44698.235    44698.235    760.11738    760.11738 
   32000   -17517.853   -17517.853   -17659.293   -17659.293    273.62489    273.62489    44715.505    44715.505   -1088.5689   -1088.5689 
Loop time of 21.4375 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.030 ns/day, 5.955 hours/ns, 46.647 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.025     | 21.025     | 21.025     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13032    | 0.13032    | 0.13032    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26134    | 0.26134    | 0.26134    |   0.0 |  1.22
Other   |            | 0.02097    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7976 ave 7976 max 7976 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:  555952 ave 555952 max 555952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555952
Ave neighs/atom = 138.988
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 = 273.180653627199, Press = 1.59878109236168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17517.853   -17517.853   -17659.293   -17659.293    273.62489    273.62489    44715.505    44715.505   -1088.5689   -1088.5689 
   33000   -17513.094   -17513.094   -17659.482   -17659.482    283.19797    283.19797    44655.252    44655.252    1774.5449    1774.5449 
Loop time of 21.4339 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.031 ns/day, 5.954 hours/ns, 46.655 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.002     | 21.002     | 21.002     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069992   | 0.069992   | 0.069992   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32135    | 0.32135    | 0.32135    |   0.0 |  1.50
Other   |            | 0.04103    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7955 ave 7955 max 7955 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:  556006 ave 556006 max 556006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556006
Ave neighs/atom = 139.001
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 = 273.226226704282, Press = 1.04292455980484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17513.094   -17513.094   -17659.482   -17659.482    283.19797    283.19797    44655.252    44655.252    1774.5449    1774.5449 
   34000   -17516.859   -17516.859   -17655.418   -17655.418    268.05191    268.05191    44782.259    44782.259   -3307.4409   -3307.4409 
Loop time of 21.4419 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.029 ns/day, 5.956 hours/ns, 46.638 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.108     | 21.108     | 21.108     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091398   | 0.091398   | 0.091398   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2213     | 0.2213     | 0.2213     |   0.0 |  1.03
Other   |            | 0.02088    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8050 ave 8050 max 8050 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:  556152 ave 556152 max 556152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556152
Ave neighs/atom = 139.038
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
44699.2951167466

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0