# 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 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000460863 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_521856783904_000-files/b'library.meam' Cu ./SM_521856783904_000-files/b'Cu.meam' Cu
Reading potential file ./SM_521856783904_000-files/b'library.meam' with DATE: 2012-06-29
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47437.927    47437.927    3179.1678    3179.1678 
    1000   -13896.407   -13896.407   -14034.852   -14034.852    267.83013    267.83013     47805.75     47805.75     106.2064     106.2064 
Loop time of 112.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.172 hours/ns, 8.911 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.6      | 111.6      | 111.6      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099412   | 0.099412   | 0.099412   |   0.0 |  0.09
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45769    | 0.45769    | 0.45769    |   0.0 |  0.41
Other   |            | 0.05997    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13896.407   -13896.407   -14034.852   -14034.852    267.83013    267.83013     47805.75     47805.75     106.2064     106.2064 
    2000   -13888.442   -13888.442   -14032.826   -14032.826    279.32134    279.32134    47832.368    47832.368   -777.66863   -777.66863 
Loop time of 109.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.356 hours/ns, 9.151 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.74     | 108.74     | 108.74     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11952    | 0.11952    | 0.11952    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39407    | 0.39407    | 0.39407    |   0.0 |  0.36
Other   |            | 0.03322    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155853 ave 155853 max 155853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311706 ave 311706 max 311706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311706
Ave neighs/atom = 77.9265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13888.442   -13888.442   -14032.826   -14032.826    279.32134    279.32134    47832.368    47832.368   -777.66863   -777.66863 
    3000   -13892.643   -13892.643   -14035.569   -14035.569    276.49896    276.49896    47756.666    47756.666     1198.151     1198.151 
Loop time of 108.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.249 hours/ns, 9.183 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.29     | 108.29     | 108.29     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15952    | 0.15952    | 0.15952    |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3566     | 0.3566     | 0.3566     |   0.0 |  0.33
Other   |            | 0.08978    |            |       |  0.08

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:    155819 ave 155819 max 155819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311638 ave 311638 max 311638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311638
Ave neighs/atom = 77.9095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13892.643   -13892.643   -14035.569   -14035.569    276.49896    276.49896    47756.666    47756.666     1198.151     1198.151 
    4000   -13893.475   -13893.475   -14033.534   -14033.534    270.95312    270.95312    47831.344    47831.344   -961.25823   -961.25823 
Loop time of 119.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.166 hours/ns, 8.375 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.7      | 118.7      | 118.7      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11927    | 0.11927    | 0.11927    |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49478    | 0.49478    | 0.49478    |   0.0 |  0.41
Other   |            | 0.07973    |            |       |  0.07

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:    155875 ave 155875 max 155875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311750 ave 311750 max 311750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311750
Ave neighs/atom = 77.9375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13893.475   -13893.475   -14033.534   -14033.534    270.95312    270.95312    47831.344    47831.344   -961.25823   -961.25823 
    5000   -13890.728   -13890.728   -14033.315   -14033.315    275.84475    275.84475     47810.28     47810.28   -65.045485   -65.045485 
Loop time of 123.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.322 hours/ns, 8.093 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.86     | 122.86     | 122.86     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13998    | 0.13998    | 0.13998    |   0.0 |  0.11
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.45523    | 0.45523    | 0.45523    |   0.0 |  0.37
Other   |            | 0.09981    |            |       |  0.08

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:    155842 ave 155842 max 155842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311684 ave 311684 max 311684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311684
Ave neighs/atom = 77.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 275.549534778925, Press = 317.183624896052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13890.728   -13890.728   -14033.315   -14033.315    275.84475    275.84475     47810.28     47810.28   -65.045485   -65.045485 
    6000   -13892.889   -13892.889   -14033.468   -14033.468    271.95989    271.95989    47765.003    47765.003    1018.6914    1018.6914 
Loop time of 118.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.729 ns/day, 32.915 hours/ns, 8.439 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.97     | 117.97     | 117.97     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11971    | 0.11971    | 0.11971    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34121    | 0.34121    | 0.34121    |   0.0 |  0.29
Other   |            | 0.06037    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155830 ave 155830 max 155830 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311660 ave 311660 max 311660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311660
Ave neighs/atom = 77.915
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 = 273.113330998813, Press = -7.15961049647357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13892.889   -13892.889   -14033.468   -14033.468    271.95989    271.95989    47765.003    47765.003    1018.6914    1018.6914 
    7000   -13895.175   -13895.175   -14035.892   -14035.892    272.22701    272.22701     47856.91     47856.91   -1464.6157   -1464.6157 
Loop time of 123.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.246 hours/ns, 8.111 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.62     | 122.62     | 122.62     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13965    | 0.13965    | 0.13965    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48227    | 0.48227    | 0.48227    |   0.0 |  0.39
Other   |            | 0.03998    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155851 ave 155851 max 155851 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311702 ave 311702 max 311702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311702
Ave neighs/atom = 77.9255
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 = 273.303532474104, Press = 3.66230363261543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13895.175   -13895.175   -14035.892   -14035.892    272.22701    272.22701     47856.91     47856.91   -1464.6157   -1464.6157 
    8000   -13889.526   -13889.526   -14032.946   -14032.946    277.45627    277.45627    47770.259    47770.259    906.93369    906.93369 
Loop time of 122.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.124 hours/ns, 8.140 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.29     | 122.29     | 122.29     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079177   | 0.079177   | 0.079177   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41946    | 0.41946    | 0.41946    |   0.0 |  0.34
Other   |            | 0.05982    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155822 ave 155822 max 155822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311644 ave 311644 max 311644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311644
Ave neighs/atom = 77.911
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 = 273.801353994528, Press = 13.2726344985021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13889.526   -13889.526   -14032.946   -14032.946    277.45627    277.45627    47770.259    47770.259    906.93369    906.93369 
    9000   -13891.367   -13891.367   -14032.672   -14032.672    273.36384    273.36384    47763.969    47763.969    995.30705    995.30705 
Loop time of 123.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.198 hours/ns, 8.123 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.34     | 122.34     | 122.34     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13907    | 0.13907    | 0.13907    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56083    | 0.56083    | 0.56083    |   0.0 |  0.46
Other   |            | 0.06979    |            |       |  0.06

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:    155806 ave 155806 max 155806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311612 ave 311612 max 311612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311612
Ave neighs/atom = 77.903
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 = 273.723937036274, Press = -6.07781970164526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13891.367   -13891.367   -14032.672   -14032.672    273.36384    273.36384    47763.969    47763.969    995.30705    995.30705 
   10000   -13894.766   -13894.766   -14035.058   -14035.058    271.40386    271.40386     47830.76     47830.76   -1068.1799   -1068.1799 
Loop time of 122.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.064 hours/ns, 8.155 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.85     | 121.85     | 121.85     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13951    | 0.13951    | 0.13951    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57919    | 0.57919    | 0.57919    |   0.0 |  0.47
Other   |            | 0.05983    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155854 ave 155854 max 155854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311708 ave 311708 max 311708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311708
Ave neighs/atom = 77.927
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 = 273.962207778996, Press = -1.499449952028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13894.766   -13894.766   -14035.058   -14035.058    271.40386    271.40386     47830.76     47830.76   -1068.1799   -1068.1799 
   11000   -13895.879   -13895.879   -14035.241   -14035.241    269.60408    269.60408    47811.554    47811.554   -281.01831   -281.01831 
Loop time of 115.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.194 hours/ns, 8.628 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.14     | 115.14     | 115.14     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059601   | 0.059601   | 0.059601   |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.66061    | 0.66061    | 0.66061    |   0.0 |  0.57
Other   |            | 0.03987    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155821 ave 155821 max 155821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311642 ave 311642 max 311642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311642
Ave neighs/atom = 77.9105
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 = 273.864090766764, Press = 9.1196335840131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13895.879   -13895.879   -14035.241   -14035.241    269.60408    269.60408    47811.554    47811.554   -281.01831   -281.01831 
   12000   -13890.318   -13890.318   -14030.319   -14030.319    270.84279    270.84279    47756.399    47756.399    1011.7027    1011.7027 
Loop time of 116.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.233 hours/ns, 8.618 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.36     | 115.36     | 115.36     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099314   | 0.099314   | 0.099314   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48419    | 0.48419    | 0.48419    |   0.0 |  0.42
Other   |            | 0.09977    |            |       |  0.09

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:    155839 ave 155839 max 155839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311678 ave 311678 max 311678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311678
Ave neighs/atom = 77.9195
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 = 273.524506878556, Press = -1.36647062510511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13890.318   -13890.318   -14030.319   -14030.319    270.84279    270.84279    47756.399    47756.399    1011.7027    1011.7027 
   13000   -13887.844   -13887.844   -14034.046   -14034.046    282.83742    282.83742    47851.916    47851.916   -1438.6802   -1438.6802 
Loop time of 123.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.195 hours/ns, 8.123 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.49     | 122.49     | 122.49     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039191   | 0.039191   | 0.039191   |   0.0 |  0.03
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50136    | 0.50136    | 0.50136    |   0.0 |  0.41
Other   |            | 0.06996    |            |       |  0.06

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:    155814 ave 155814 max 155814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311628 ave 311628 max 311628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311628
Ave neighs/atom = 77.907
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 = 273.515313339843, Press = 2.19985461379753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13887.844   -13887.844   -14034.046   -14034.046    282.83742    282.83742    47851.916    47851.916   -1438.6802   -1438.6802 
   14000   -13894.037   -13894.037   -14036.144   -14036.144    274.91613    274.91613    47779.115    47779.115    542.99703    542.99703 
Loop time of 120.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.338 hours/ns, 8.332 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.41     | 119.41     | 119.41     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079291   | 0.079291   | 0.079291   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5115     | 0.5115     | 0.5115     |   0.0 |  0.43
Other   |            | 0.01977    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155788 ave 155788 max 155788 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311576 ave 311576 max 311576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311576
Ave neighs/atom = 77.894
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.642829426547, Press = 2.44386243965265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13894.037   -13894.037   -14036.144   -14036.144    274.91613    274.91613    47779.115    47779.115    542.99703    542.99703 
   15000   -13888.278   -13888.278   -14030.061   -14030.061    274.29012    274.29012    47814.886    47814.886   -482.60951   -482.60951 
Loop time of 116.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.298 hours/ns, 8.600 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.65     | 115.65     | 115.65     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059078   | 0.059078   | 0.059078   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46062    | 0.46062    | 0.46062    |   0.0 |  0.40
Other   |            | 0.09996    |            |       |  0.09

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:    155831 ave 155831 max 155831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311662 ave 311662 max 311662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311662
Ave neighs/atom = 77.9155
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 = 273.721911639529, Press = 0.626737300694771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13888.278   -13888.278   -14030.061   -14030.061    274.29012    274.29012    47814.886    47814.886   -482.60951   -482.60951 
   16000   -13889.625   -13889.625   -14031.454   -14031.454    274.37792    274.37792    47796.512    47796.512    144.81418    144.81418 
Loop time of 120.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.718 ns/day, 33.409 hours/ns, 8.314 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.47     | 119.47     | 119.47     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15988    | 0.15988    | 0.15988    |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54174    | 0.54174    | 0.54174    |   0.0 |  0.45
Other   |            | 0.1005     |            |       |  0.08

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:    155784 ave 155784 max 155784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311568 ave 311568 max 311568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311568
Ave neighs/atom = 77.892
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 = 273.70173887083, Press = 3.01828548099065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13889.625   -13889.625   -14031.454   -14031.454    274.37792    274.37792    47796.512    47796.512    144.81418    144.81418 
   17000   -13891.521   -13891.521    -14031.49    -14031.49    270.77809    270.77809    47766.326    47766.326    1048.3973    1048.3973 
Loop time of 119.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.325 hours/ns, 8.335 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.25     | 119.25     | 119.25     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19941    | 0.19941    | 0.19941    |   0.0 |  0.17
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.42062    | 0.42062    | 0.42062    |   0.0 |  0.35
Other   |            | 0.09988    |            |       |  0.08

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:    155810 ave 155810 max 155810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311620 ave 311620 max 311620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311620
Ave neighs/atom = 77.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.631178585462, Press = 1.45094696052758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13891.521   -13891.521    -14031.49    -14031.49    270.77809    270.77809    47766.326    47766.326    1048.3973    1048.3973 
   18000   -13893.843   -13893.843   -14034.847   -14034.847    272.78115    272.78115    47812.804    47812.804   -232.09292   -232.09292 
Loop time of 115.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.973 hours/ns, 8.688 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.4      | 114.4      | 114.4      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11955    | 0.11955    | 0.11955    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48139    | 0.48139    | 0.48139    |   0.0 |  0.42
Other   |            | 0.1005     |            |       |  0.09

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:    155832 ave 155832 max 155832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311664 ave 311664 max 311664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311664
Ave neighs/atom = 77.916
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 = 273.569542839735, Press = -1.14522162145064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13893.843   -13893.843   -14034.847   -14034.847    272.78115    272.78115    47812.804    47812.804   -232.09292   -232.09292 
   19000   -13889.479   -13889.479   -14034.097   -14034.097    279.77333    279.77333    47862.763    47862.763   -1569.5812   -1569.5812 
Loop time of 116.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.287 hours/ns, 8.604 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.69     | 115.69     | 115.69     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11929    | 0.11929    | 0.11929    |   0.0 |  0.10
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.38262    | 0.38262    | 0.38262    |   0.0 |  0.33
Other   |            | 0.03985    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155834 ave 155834 max 155834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311668 ave 311668 max 311668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311668
Ave neighs/atom = 77.917
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 = 273.410636844474, Press = 2.85052203713962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13889.479   -13889.479   -14034.097   -14034.097    279.77333    279.77333    47862.763    47862.763   -1569.5812   -1569.5812 
   20000   -13895.278   -13895.278   -14035.343   -14035.343     270.9644     270.9644    47733.416    47733.416    1898.6058    1898.6058 
Loop time of 115.592 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.109 hours/ns, 8.651 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.02     | 115.02     | 115.02     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079354   | 0.079354   | 0.079354   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42929    | 0.42929    | 0.42929    |   0.0 |  0.37
Other   |            | 0.05992    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155818 ave 155818 max 155818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311636 ave 311636 max 311636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311636
Ave neighs/atom = 77.909
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 = 273.312403593606, Press = 3.13483079039837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13895.278   -13895.278   -14035.343   -14035.343     270.9644     270.9644    47733.416    47733.416    1898.6058    1898.6058 
   21000   -13894.654   -13894.654   -14033.435   -14033.435    268.48138    268.48138    47797.487    47797.487    211.96152    211.96152 
Loop time of 113.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.646 hours/ns, 8.778 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.19     | 113.19     | 113.19     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11221    | 0.11221    | 0.11221    |   0.0 |  0.10
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.46511    | 0.46511    | 0.46511    |   0.0 |  0.41
Other   |            | 0.1599     |            |       |  0.14

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:    155859 ave 155859 max 155859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311718 ave 311718 max 311718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311718
Ave neighs/atom = 77.9295
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 = 273.260548688286, Press = -0.612099571768476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13894.654   -13894.654   -14033.435   -14033.435    268.48138    268.48138    47797.487    47797.487    211.96152    211.96152 
   22000   -13892.119   -13892.119   -14032.568   -14032.568    271.70833    271.70833    47818.296    47818.296   -425.64998   -425.64998 
Loop time of 114.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.829 hours/ns, 8.727 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.85     | 113.85     | 113.85     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19934    | 0.19934    | 0.19934    |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47686    | 0.47686    | 0.47686    |   0.0 |  0.42
Other   |            | 0.05969    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155831 ave 155831 max 155831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311662 ave 311662 max 311662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311662
Ave neighs/atom = 77.9155
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 = 273.208391255656, Press = 1.01860833083391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13892.119   -13892.119   -14032.568   -14032.568    271.70833    271.70833    47818.296    47818.296   -425.64998   -425.64998 
   23000   -13888.603   -13888.603   -14032.143   -14032.143    277.68813    277.68813    47796.544    47796.544    360.50551    360.50551 
Loop time of 116.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.272 hours/ns, 8.607 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.6      | 115.6      | 115.6      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099294   | 0.099294   | 0.099294   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39762    | 0.39762    | 0.39762    |   0.0 |  0.34
Other   |            | 0.08       |            |       |  0.07

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:    155808 ave 155808 max 155808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311616 ave 311616 max 311616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311616
Ave neighs/atom = 77.904
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 = 273.235871622957, Press = 1.6168075171804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13888.603   -13888.603   -14032.143   -14032.143    277.68813    277.68813    47796.544    47796.544    360.50551    360.50551 
   24000   -13891.138   -13891.138   -14032.569   -14032.569    273.60826    273.60826    47800.054    47800.054     164.0266     164.0266 
Loop time of 114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.667 hours/ns, 8.772 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.53     | 113.53     | 113.53     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30934    | 0.30934    | 0.30934    |   0.0 |  0.27
Other   |            | 0.03971    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155817 ave 155817 max 155817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311634 ave 311634 max 311634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311634
Ave neighs/atom = 77.9085
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
47801.6590389218

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0