# 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 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0206239 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -34367.418   -34367.418     -34691.2     -34691.2       313.15       313.15    160187.03    160187.03    2158.9601    2158.9601 
    1000   -34017.263   -34017.263   -34360.285   -34360.285    331.75865    331.75865    160928.87    160928.87    818.72105    818.72105 
Loop time of 70.9642 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.095     | 70.095     | 70.095     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16382    | 0.16382    | 0.16382    |   0.0 |  0.23
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.6492     | 0.6492     | 0.6492     |   0.0 |  0.91
Other   |            | 0.05574    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -34017.263   -34017.263   -34360.285   -34360.285    331.75865    331.75865    160928.87    160928.87    818.72105    818.72105 
    2000   -34051.301   -34051.301   -34354.517   -34354.517    293.25966    293.25966    160935.91    160935.91    609.88914    609.88914 
Loop time of 79.6159 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.085 ns/day, 22.116 hours/ns, 12.560 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.555     | 78.555     | 78.555     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073998   | 0.073998   | 0.073998   |   0.0 |  0.09
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.84069    | 0.84069    | 0.84069    |   0.0 |  1.06
Other   |            | 0.1462     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273184 ave 273184 max 273184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273184
Ave neighs/atom = 34.148
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -34051.301   -34051.301   -34354.517   -34354.517    293.25966    293.25966    160935.91    160935.91    609.88914    609.88914 
    3000   -34034.492   -34034.492   -34376.136   -34376.136    330.42574    330.42574    160990.71    160990.71    314.31794    314.31794 
Loop time of 78.5501 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.100 ns/day, 21.819 hours/ns, 12.731 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.693     | 77.693     | 77.693     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091042   | 0.091042   | 0.091042   |   0.0 |  0.12
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.71001    | 0.71001    | 0.71001    |   0.0 |  0.90
Other   |            | 0.05603    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272994 ave 272994 max 272994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272994
Ave neighs/atom = 34.1243
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -34034.492   -34034.492   -34376.136   -34376.136    330.42574    330.42574    160990.71    160990.71    314.31794    314.31794 
    4000   -34040.487   -34040.487   -34359.992   -34359.992    309.01402    309.01402    160992.04    160992.04      306.326      306.326 
Loop time of 79.5418 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.086 ns/day, 22.095 hours/ns, 12.572 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.602     | 78.602     | 78.602     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.14
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.74111    | 0.74111    | 0.74111    |   0.0 |  0.93
Other   |            | 0.08522    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272738 ave 272738 max 272738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272738
Ave neighs/atom = 34.0922
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -34040.487   -34040.487   -34359.992   -34359.992    309.01402    309.01402    160992.04    160992.04      306.326      306.326 
    5000   -34042.942   -34042.942   -34372.469   -34372.469    318.70604    318.70604    160976.69    160976.69    343.66982    343.66982 
Loop time of 80.6409 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.071 ns/day, 22.400 hours/ns, 12.401 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.62      | 79.62      | 79.62      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17376    | 0.17376    | 0.17376    |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.77138    | 0.77138    | 0.77138    |   0.0 |  0.96
Other   |            | 0.07589    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272974 ave 272974 max 272974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272974
Ave neighs/atom = 34.1217
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 = 313.867722713405, Press = -296.331069100872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -34042.942   -34042.942   -34372.469   -34372.469    318.70604    318.70604    160976.69    160976.69    343.66982    343.66982 
    6000    -34035.61    -34035.61    -34356.26    -34356.26    310.12039    310.12039    160969.89    160969.89    502.47919    502.47919 
Loop time of 79.0505 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.958 hours/ns, 12.650 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.099     | 78.099     | 78.099     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11365    | 0.11365    | 0.11365    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.74021    | 0.74021    | 0.74021    |   0.0 |  0.94
Other   |            | 0.09783    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272816 ave 272816 max 272816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272816
Ave neighs/atom = 34.102
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 = 312.616350583129, Press = -40.7154558408774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -34035.61    -34035.61    -34356.26    -34356.26    310.12039    310.12039    160969.89    160969.89    502.47919    502.47919 
    7000    -34044.92    -34044.92   -34369.102   -34369.102    313.53648    313.53648    161002.15    161002.15    224.46067    224.46067 
Loop time of 77.9402 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.109 ns/day, 21.650 hours/ns, 12.830 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.048     | 77.048     | 77.048     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15385    | 0.15385    | 0.15385    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62286    | 0.62286    | 0.62286    |   0.0 |  0.80
Other   |            | 0.1157     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  273014 ave 273014 max 273014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273014
Ave neighs/atom = 34.1268
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 = 312.979027159524, Press = -19.711207626238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -34044.92    -34044.92   -34369.102   -34369.102    313.53648    313.53648    161002.15    161002.15    224.46067    224.46067 
    8000    -34035.03    -34035.03   -34361.306   -34361.306     315.5613     315.5613    161049.26    161049.26    7.5965187    7.5965187 
Loop time of 77.9799 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.108 ns/day, 21.661 hours/ns, 12.824 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.071     | 77.071     | 77.071     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094115   | 0.094115   | 0.094115   |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.73849    | 0.73849    | 0.73849    |   0.0 |  0.95
Other   |            | 0.07581    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272742 ave 272742 max 272742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272742
Ave neighs/atom = 34.0928
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 = 313.087123782693, Press = -8.78291677479814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -34035.03    -34035.03   -34361.306   -34361.306     315.5613     315.5613    161049.26    161049.26    7.5965187    7.5965187 
    9000   -34043.545   -34043.545   -34362.647   -34362.647    308.62373    308.62373    161045.81    161045.81   -30.945205   -30.945205 
Loop time of 79.3401 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.089 ns/day, 22.039 hours/ns, 12.604 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.546     | 78.546     | 78.546     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11383    | 0.11383    | 0.11383    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62432    | 0.62432    | 0.62432    |   0.0 |  0.79
Other   |            | 0.05551    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272840 ave 272840 max 272840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272840
Ave neighs/atom = 34.105
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 = 313.031506390028, Press = -6.45030681652204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -34043.545   -34043.545   -34362.647   -34362.647    308.62373    308.62373    161045.81    161045.81   -30.945205   -30.945205 
   10000    -34039.51    -34039.51   -34359.786   -34359.786    309.75946    309.75946    161064.32    161064.32   -100.39809   -100.39809 
Loop time of 77.5917 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.114 ns/day, 21.553 hours/ns, 12.888 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.71      | 76.71      | 76.71      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093889   | 0.093889   | 0.093889   |   0.0 |  0.12
Output  | 0.00013399 | 0.00013399 | 0.00013399 |   0.0 |  0.00
Modify  | 0.68319    | 0.68319    | 0.68319    |   0.0 |  0.88
Other   |            | 0.1042     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272868 ave 272868 max 272868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272868
Ave neighs/atom = 34.1085
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 = 313.129521961021, Press = -5.84866557638312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -34039.51    -34039.51   -34359.786   -34359.786    309.75946    309.75946    161064.32    161064.32   -100.39809   -100.39809 
   11000   -34039.154   -34039.154   -34360.328   -34360.328    310.62718    310.62718    161110.25    161110.25   -402.59586   -402.59586 
Loop time of 76.5116 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.129 ns/day, 21.253 hours/ns, 13.070 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.554     | 75.554     | 75.554     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13422    | 0.13422    | 0.13422    |   0.0 |  0.18
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.7473     | 0.7473     | 0.7473     |   0.0 |  0.98
Other   |            | 0.07626    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272880 ave 272880 max 272880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272880
Ave neighs/atom = 34.11
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 = 313.072330156137, Press = -5.96632388584833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -34039.154   -34039.154   -34360.328   -34360.328    310.62718    310.62718    161110.25    161110.25   -402.59586   -402.59586 
   12000    -34044.28    -34044.28   -34360.282   -34360.282    305.62532    305.62532    161173.29    161173.29   -820.45925   -820.45925 
Loop time of 74.3338 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.162 ns/day, 20.648 hours/ns, 13.453 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.398     | 73.398     | 73.398     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11388    | 0.11388    | 0.11388    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.76571    | 0.76571    | 0.76571    |   0.0 |  1.03
Other   |            | 0.05616    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272816 ave 272816 max 272816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272816
Ave neighs/atom = 34.102
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 = 313.081062085361, Press = -5.92705374905048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -34044.28    -34044.28   -34360.282   -34360.282    305.62532    305.62532    161173.29    161173.29   -820.45925   -820.45925 
   13000   -34034.308   -34034.308   -34355.163   -34355.163    310.31906    310.31906    161132.82    161132.82   -485.48894   -485.48894 
Loop time of 72.3638 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.194 ns/day, 20.101 hours/ns, 13.819 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.374     | 71.374     | 71.374     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17439    | 0.17439    | 0.17439    |   0.0 |  0.24
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.71839    | 0.71839    | 0.71839    |   0.0 |  0.99
Other   |            | 0.0969     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272814 ave 272814 max 272814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272814
Ave neighs/atom = 34.1018
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 = 313.152315854789, Press = -3.22856609184349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -34034.308   -34034.308   -34355.163   -34355.163    310.31906    310.31906    161132.82    161132.82   -485.48894   -485.48894 
   14000   -34042.319   -34042.319   -34362.594   -34362.594     309.7579     309.7579    161083.59    161083.59   -260.28445   -260.28445 
Loop time of 71.5275 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.869 hours/ns, 13.981 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.647     | 70.647     | 70.647     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10746    | 0.10746    | 0.10746    |   0.0 |  0.15
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.69714    | 0.69714    | 0.69714    |   0.0 |  0.97
Other   |            | 0.07595    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272826 ave 272826 max 272826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272826
Ave neighs/atom = 34.1033
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 = 313.141880683125, Press = -2.14420690934044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -34042.319   -34042.319   -34362.594   -34362.594     309.7579     309.7579    161083.59    161083.59   -260.28445   -260.28445 
   15000    -34039.16    -34039.16   -34369.422   -34369.422    319.41768    319.41768    161099.44    161099.44    -350.8595    -350.8595 
Loop time of 67.9117 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.272 ns/day, 18.864 hours/ns, 14.725 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.888     | 66.888     | 66.888     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072647   | 0.072647   | 0.072647   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.81513    | 0.81513    | 0.81513    |   0.0 |  1.20
Other   |            | 0.1358     |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272812 ave 272812 max 272812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272812
Ave neighs/atom = 34.1015
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 = 313.143593158907, Press = -1.8789513067662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -34039.16    -34039.16   -34369.422   -34369.422    319.41768    319.41768    161099.44    161099.44    -350.8595    -350.8595 
   16000   -34047.443   -34047.443   -34370.821   -34370.821     312.7596     312.7596    161122.97    161122.97   -563.96045   -563.96045 
Loop time of 68.0821 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.269 ns/day, 18.912 hours/ns, 14.688 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.234     | 67.234     | 67.234     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17442    | 0.17442    | 0.17442    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5961     | 0.5961     | 0.5961     |   0.0 |  0.88
Other   |            | 0.07793    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272806 ave 272806 max 272806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272806
Ave neighs/atom = 34.1007
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 = 313.003645370332, Press = -1.53535833837861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -34047.443   -34047.443   -34370.821   -34370.821     312.7596     312.7596    161122.97    161122.97   -563.96045   -563.96045 
   17000   -34042.347   -34042.347   -34356.463   -34356.463    303.80201    303.80201    161206.51    161206.51   -1020.8412   -1020.8412 
Loop time of 71.177 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.214 ns/day, 19.771 hours/ns, 14.049 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.237     | 70.237     | 70.237     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053796   | 0.053796   | 0.053796   |   0.0 |  0.08
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.85028    | 0.85028    | 0.85028    |   0.0 |  1.19
Other   |            | 0.03583    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272688 ave 272688 max 272688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272688
Ave neighs/atom = 34.086
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 = 312.981347466346, Press = -1.16033555085271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -34042.347   -34042.347   -34356.463   -34356.463    303.80201    303.80201    161206.51    161206.51   -1020.8412   -1020.8412 
   18000   -34037.261   -34037.261   -34360.404   -34360.404    312.53202    312.53202    161203.32    161203.32   -953.64076   -953.64076 
Loop time of 80.2049 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.077 ns/day, 22.279 hours/ns, 12.468 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.374     | 79.374     | 79.374     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13091    | 0.13091    | 0.13091    |   0.0 |  0.16
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.60396    | 0.60396    | 0.60396    |   0.0 |  0.75
Other   |            | 0.09561    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272942 ave 272942 max 272942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272942
Ave neighs/atom = 34.1178
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 = 312.951947614077, Press = -0.632324651406177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -34037.261   -34037.261   -34360.404   -34360.404    312.53202    312.53202    161203.32    161203.32   -953.64076   -953.64076 
   19000   -34039.782   -34039.782       -34366       -34366     315.5062     315.5062    161153.56    161153.56   -691.27786   -691.27786 
Loop time of 77.559 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.114 ns/day, 21.544 hours/ns, 12.893 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.597     | 76.597     | 76.597     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.67194    | 0.67194    | 0.67194    |   0.0 |  0.87
Other   |            | 0.136      |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272748 ave 272748 max 272748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272748
Ave neighs/atom = 34.0935
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 = 312.986141908334, Press = -0.448241314417609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -34039.782   -34039.782       -34366       -34366     315.5062     315.5062    161153.56    161153.56   -691.27786   -691.27786 
   20000   -34034.926   -34034.926   -34363.512   -34363.512    317.79562    317.79562    161128.95    161128.95   -494.91558   -494.91558 
Loop time of 73.8188 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.170 ns/day, 20.505 hours/ns, 13.547 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.052     | 73.052     | 73.052     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10351    | 0.10351    | 0.10351    |   0.0 |  0.14
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.58114    | 0.58114    | 0.58114    |   0.0 |  0.79
Other   |            | 0.08171    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272692 ave 272692 max 272692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272692
Ave neighs/atom = 34.0865
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 = 313.003658220405, Press = -0.257570868626761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -34034.926   -34034.926   -34363.512   -34363.512    317.79562    317.79562    161128.95    161128.95   -494.91558   -494.91558 
   21000   -34046.248   -34046.248   -34364.176   -34364.176    307.48876    307.48876    161094.52    161094.52    -345.2747    -345.2747 
Loop time of 76.0924 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.135 ns/day, 21.137 hours/ns, 13.142 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.116     | 75.116     | 75.116     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13376    | 0.13376    | 0.13376    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76585    | 0.76585    | 0.76585    |   0.0 |  1.01
Other   |            | 0.07637    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272780 ave 272780 max 272780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272780
Ave neighs/atom = 34.0975
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
161043.963720215

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0