# 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 3.521521747112274*${_u_distance}
variable latticeconst_converted equal 3.521521747112274*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52152174711227
Lattice spacing in x,y,z = 3.52152 3.52152 3.52152
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2152 35.2152 35.2152)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447035 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 SNAP_ZuoChenLi_2019_Ni__MO_365106510449_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 43670.7976237263    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43670.7976237263/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43670.7976237263/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43670.7976237263/(1*1*${_u_distance})
variable      V0_metal equal 43670.7976237263/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43670.7976237263*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43670.7976237263 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22981.631   -22981.631   -23122.825   -23122.825       273.15       273.15    43670.798    43670.798    3453.3953    3453.3953 
    1000    -22830.87    -22830.87   -22971.578   -22971.578    272.20882    272.20882    44072.424    44072.424    226.96777    226.96777 
Loop time of 2243.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 623.228 hours/ns, 0.446 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2243.3     | 2243.3     | 2243.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056908   | 0.056908   | 0.056908   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22068    | 0.22068    | 0.22068    |   0.0 |  0.01
Other   |            | 0.01808    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -22830.87    -22830.87   -22971.578   -22971.578    272.20882    272.20882    44072.424    44072.424    226.96777    226.96777 
    2000   -22840.045   -22840.045   -22979.604   -22979.604    269.98783    269.98783    44087.673    44087.673   -1307.5911   -1307.5911 
Loop time of 2225.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 618.261 hours/ns, 0.449 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2225.5     | 2225.5     | 2225.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056157   | 0.056157   | 0.056157   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14907    | 0.14907    | 0.14907    |   0.0 |  0.01
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325094 ave 325094 max 325094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325094
Ave neighs/atom = 81.2735
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22840.045   -22840.045   -22979.604   -22979.604    269.98783    269.98783    44087.673    44087.673   -1307.5911   -1307.5911 
    3000    -22839.81    -22839.81   -22978.479   -22978.479     268.2655     268.2655    44061.469    44061.469   -91.795854   -91.795854 
Loop time of 2214.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 615.115 hours/ns, 0.452 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2214.2     | 2214.2     | 2214.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036191   | 0.036191   | 0.036191   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19076    | 0.19076    | 0.19076    |   0.0 |  0.01
Other   |            | 0.0182     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325010 ave 325010 max 325010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325010
Ave neighs/atom = 81.2525
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -22839.81    -22839.81   -22978.479   -22978.479     268.2655     268.2655    44061.469    44061.469   -91.795854   -91.795854 
    4000   -22838.211   -22838.211   -22978.276   -22978.276    270.96398    270.96398    44048.071    44048.071    621.37971    621.37971 
Loop time of 2237.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.423 hours/ns, 0.447 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2236.8     | 2236.8     | 2236.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039473   | 0.039473   | 0.039473   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24979    | 0.24979    | 0.24979    |   0.0 |  0.01
Other   |            | 0.03818    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325172 ave 325172 max 325172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325172
Ave neighs/atom = 81.293
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22838.211   -22838.211   -22978.276   -22978.276    270.96398    270.96398    44048.071    44048.071    621.37971    621.37971 
    5000   -22841.126   -22841.126    -22983.52    -22983.52    275.46937    275.46937    44054.345    44054.345   -149.21503   -149.21503 
Loop time of 2246.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.117 hours/ns, 0.445 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2246.6     | 2246.6     | 2246.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056759   | 0.056759   | 0.056759   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1696     | 0.1696     | 0.1696     |   0.0 |  0.01
Other   |            | 0.01807    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325326 ave 325326 max 325326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325326
Ave neighs/atom = 81.3315
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 = 273.365677054104, Press = -482.748122388413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22841.126   -22841.126    -22983.52    -22983.52    275.46937    275.46937    44054.345    44054.345   -149.21503   -149.21503 
    6000   -22836.715   -22836.715   -22978.035   -22978.035    273.39196    273.39196    44106.096    44106.096   -2041.6625   -2041.6625 
Loop time of 2228.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 619.018 hours/ns, 0.449 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2228.2     | 2228.2     | 2228.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036705   | 0.036705   | 0.036705   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17456    | 0.17456    | 0.17456    |   0.0 |  0.01
Other   |            | 0.01809    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325144 ave 325144 max 325144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325144
Ave neighs/atom = 81.286
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 = 272.881339371358, Press = -24.5774917289459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22836.715   -22836.715   -22978.035   -22978.035    273.39196    273.39196    44106.096    44106.096   -2041.6625   -2041.6625 
    7000   -22841.364   -22841.364   -22980.157   -22980.157    268.50481    268.50481    44068.959    44068.959   -580.49351   -580.49351 
Loop time of 2234.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 620.613 hours/ns, 0.448 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2234       | 2234       | 2234       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056333   | 0.056333   | 0.056333   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17387    | 0.17387    | 0.17387    |   0.0 |  0.01
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  324856 ave 324856 max 324856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324856
Ave neighs/atom = 81.214
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 = 273.067319709324, Press = 14.682839332728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22841.364   -22841.364   -22980.157   -22980.157    268.50481    268.50481    44068.959    44068.959   -580.49351   -580.49351 
    8000   -22837.765   -22837.765   -22981.482   -22981.482    278.02965    278.02965    44015.771    44015.771    1923.5089    1923.5089 
Loop time of 2238.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.852 hours/ns, 0.447 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2238.4     | 2238.4     | 2238.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056713   | 0.056713   | 0.056713   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17553    | 0.17553    | 0.17553    |   0.0 |  0.01
Other   |            | 0.03816    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325152 ave 325152 max 325152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325152
Ave neighs/atom = 81.288
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 = 273.131087979034, Press = -2.64769783682555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22837.765   -22837.765   -22981.482   -22981.482    278.02965    278.02965    44015.771    44015.771    1923.5089    1923.5089 
    9000   -22840.061   -22840.061   -22980.471   -22980.471    271.63219    271.63219    44046.616    44046.616    492.85561    492.85561 
Loop time of 2236.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.334 hours/ns, 0.447 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2236.6     | 2236.6     | 2236.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056376   | 0.056376   | 0.056376   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17385    | 0.17385    | 0.17385    |   0.0 |  0.01
Other   |            | 0.01795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325656 ave 325656 max 325656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325656
Ave neighs/atom = 81.414
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 = 272.700577058158, Press = -11.4843758301829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22840.061   -22840.061   -22980.471   -22980.471    271.63219    271.63219    44046.616    44046.616    492.85561    492.85561 
   10000   -22841.332   -22841.332   -22980.867   -22980.867    269.93946    269.93946    44074.555    44074.555   -864.73008   -864.73008 
Loop time of 2220.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 616.740 hours/ns, 0.450 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2220       | 2220       | 2220       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072731   | 0.072731   | 0.072731   |   0.0 |  0.00
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.19346    | 0.19346    | 0.19346    |   0.0 |  0.01
Other   |            | 0.03805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325244 ave 325244 max 325244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325244
Ave neighs/atom = 81.311
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 = 272.846193695354, Press = -6.40457126742472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22841.332   -22841.332   -22980.867   -22980.867    269.93946    269.93946    44074.555    44074.555   -864.73008   -864.73008 
   11000   -22836.494   -22836.494   -22974.976   -22974.976    267.90274    267.90274    44059.303    44059.303    391.17751    391.17751 
Loop time of 2248.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.616 hours/ns, 0.445 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2248.3     | 2248.3     | 2248.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056181   | 0.056181   | 0.056181   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20419    | 0.20419    | 0.20419    |   0.0 |  0.01
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325118 ave 325118 max 325118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325118
Ave neighs/atom = 81.2795
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 = 273.155613956304, Press = -2.12615642295062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22836.494   -22836.494   -22974.976   -22974.976    267.90274    267.90274    44059.303    44059.303    391.17751    391.17751 
   12000   -22838.456   -22838.456   -22979.761   -22979.761    273.36377    273.36377    44053.724    44053.724    281.86714    281.86714 
Loop time of 2235.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.091 hours/ns, 0.447 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2235.6     | 2235.6     | 2235.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057293   | 0.057293   | 0.057293   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24372    | 0.24372    | 0.24372    |   0.0 |  0.01
Other   |            | 0.0181     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325184 ave 325184 max 325184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325184
Ave neighs/atom = 81.296
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 = 273.200237692711, Press = -3.28338783568262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22838.456   -22838.456   -22979.761   -22979.761    273.36377    273.36377    44053.724    44053.724    281.86714    281.86714 
   13000   -22836.683   -22836.683   -22976.213   -22976.213     269.9297     269.9297    44064.213    44064.213    30.664293    30.664293 
Loop time of 2232.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 620.257 hours/ns, 0.448 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2232.7     | 2232.7     | 2232.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056333   | 0.056333   | 0.056333   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19488    | 0.19488    | 0.19488    |   0.0 |  0.01
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325332 ave 325332 max 325332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325332
Ave neighs/atom = 81.333
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 = 273.471570622913, Press = -3.90499579779472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22836.683   -22836.683   -22976.213   -22976.213     269.9297     269.9297    44064.213    44064.213    30.664293    30.664293 
   14000   -22841.345   -22841.345   -22982.398   -22982.398    272.87749    272.87749    44071.097    44071.097   -856.08912   -856.08912 
Loop time of 2229.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 619.330 hours/ns, 0.449 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2229.3     | 2229.3     | 2229.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078929   | 0.078929   | 0.078929   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19473    | 0.19473    | 0.19473    |   0.0 |  0.01
Other   |            | 0.01808    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325178 ave 325178 max 325178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325178
Ave neighs/atom = 81.2945
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 = 273.389417504927, Press = -1.79925025424598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22841.345   -22841.345   -22982.398   -22982.398    272.87749    272.87749    44071.097    44071.097   -856.08912   -856.08912 
   15000   -22836.121   -22836.121   -22978.686   -22978.686    275.80279    275.80279    44044.915    44044.915    818.22443    818.22443 
Loop time of 2230.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 619.611 hours/ns, 0.448 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2230.3     | 2230.3     | 2230.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056275   | 0.056275   | 0.056275   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19452    | 0.19452    | 0.19452    |   0.0 |  0.01
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325134 ave 325134 max 325134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325134
Ave neighs/atom = 81.2835
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 = 273.361583362137, Press = 1.67187467679916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22836.121   -22836.121   -22978.686   -22978.686    275.80279    275.80279    44044.915    44044.915    818.22443    818.22443 
   16000   -22840.736   -22840.736   -22982.107   -22982.107    273.49303    273.49303    44018.163    44018.163    1688.2565    1688.2565 
Loop time of 2221.73 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 617.148 hours/ns, 0.450 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2221.4     | 2221.4     | 2221.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066343   | 0.066343   | 0.066343   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22433    | 0.22433    | 0.22433    |   0.0 |  0.01
Other   |            | 0.01812    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325362 ave 325362 max 325362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325362
Ave neighs/atom = 81.3405
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 = 273.357758192268, Press = -4.20972421930586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22840.736   -22840.736   -22982.107   -22982.107    273.49303    273.49303    44018.163    44018.163    1688.2565    1688.2565 
   17000    -22837.63    -22837.63   -22979.756   -22979.756    274.95208    274.95208    44081.695    44081.695   -1050.2178   -1050.2178 
Loop time of 2239.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.981 hours/ns, 0.447 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2238.8     | 2238.8     | 2238.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036404   | 0.036404   | 0.036404   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23332    | 0.23332    | 0.23332    |   0.0 |  0.01
Other   |            | 0.03817    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325452 ave 325452 max 325452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325452
Ave neighs/atom = 81.363
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 = 273.472054299875, Press = -6.43869308888906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -22837.63    -22837.63   -22979.756   -22979.756    274.95208    274.95208    44081.695    44081.695   -1050.2178   -1050.2178 
   18000   -22840.625   -22840.625   -22979.055   -22979.055    267.80161    267.80161    44097.707    44097.707   -1842.3782   -1842.3782 
Loop time of 2249.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.764 hours/ns, 0.445 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2248.9     | 2248.9     | 2248.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036464   | 0.036464   | 0.036464   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17426    | 0.17426    | 0.17426    |   0.0 |  0.01
Other   |            | 0.01795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325120 ave 325120 max 325120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325120
Ave neighs/atom = 81.28
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 = 273.516173008918, Press = 0.016179823723919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22840.625   -22840.625   -22979.055   -22979.055    267.80161    267.80161    44097.707    44097.707   -1842.3782   -1842.3782 
   19000   -22837.786   -22837.786   -22977.867   -22977.867     270.9951     270.9951    44048.955    44048.955    671.66289    671.66289 
Loop time of 2230.72 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 619.644 hours/ns, 0.448 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2230.4     | 2230.4     | 2230.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056509   | 0.056509   | 0.056509   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27421    | 0.27421    | 0.27421    |   0.0 |  0.01
Other   |            | 0.01801    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325020 ave 325020 max 325020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325020
Ave neighs/atom = 81.255
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 = 273.495672805694, Press = 0.0673667583021296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22837.786   -22837.786   -22977.867   -22977.867     270.9951     270.9951    44048.955    44048.955    671.66289    671.66289 
   20000   -22838.006   -22838.006   -22980.399   -22980.399    275.46785    275.46785    44046.112    44046.112    554.80603    554.80603 
Loop time of 2248.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.680 hours/ns, 0.445 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2248.6     | 2248.6     | 2248.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036222   | 0.036222   | 0.036222   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19357    | 0.19357    | 0.19357    |   0.0 |  0.01
Other   |            | 0.01806    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325160 ave 325160 max 325160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325160
Ave neighs/atom = 81.29
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 = 273.455805397842, Press = -2.57524051113777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22838.006   -22838.006   -22980.399   -22980.399    275.46785    275.46785    44046.112    44046.112    554.80603    554.80603 
   21000   -22839.475   -22839.475   -22980.015   -22980.015    271.88426    271.88426    44071.718    44071.718   -666.77522   -666.77522 
Loop time of 2226.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 618.366 hours/ns, 0.449 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2225.8     | 2225.8     | 2225.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036691   | 0.036691   | 0.036691   |   0.0 |  0.00
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.27405    | 0.27405    | 0.27405    |   0.0 |  0.01
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325384 ave 325384 max 325384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325384
Ave neighs/atom = 81.346
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 = 273.423356068975, Press = -2.75898093363812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22839.475   -22839.475   -22980.015   -22980.015    271.88426    271.88426    44071.718    44071.718   -666.77522   -666.77522 
   22000   -22837.979   -22837.979   -22980.576   -22980.576    275.86426    275.86426    44099.459    44099.459   -1974.4896   -1974.4896 
Loop time of 2244.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 623.487 hours/ns, 0.446 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2244.3     | 2244.3     | 2244.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03645    | 0.03645    | 0.03645    |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20407    | 0.20407    | 0.20407    |   0.0 |  0.01
Other   |            | 0.01794    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325058 ave 325058 max 325058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325058
Ave neighs/atom = 81.2645
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
44058.879157749

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0