# 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 5.432005196809769*${_u_distance}
variable latticeconst_converted equal 5.432005196809769*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43200519680977
Lattice spacing in x,y,z = 5.43201 5.43201 5.43201
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3201 54.3201 54.3201)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000576973 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 Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_002
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 160280.441589376    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.441589376/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.441589376/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.441589376/(1*1*${_u_distance})
variable      V0_metal equal 160280.441589376/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160280.441589376*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160280.441589376 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36733.657   -36733.657    -37036.76    -37036.76       293.15       293.15    160280.44    160280.44    2019.8989    2019.8989 
    1000   -36403.939   -36403.939   -36709.983   -36709.983    295.99498    295.99498    161043.26    161043.26    962.99453    962.99453 
Loop time of 73.9158 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.169 ns/day, 20.532 hours/ns, 13.529 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.946     | 72.946     | 72.946     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13516    | 0.13516    | 0.13516    |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.76036    | 0.76036    | 0.76036    |   0.0 |  1.03
Other   |            | 0.0746     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36403.939   -36403.939   -36709.983   -36709.983    295.99498    295.99498    161043.26    161043.26    962.99453    962.99453 
    2000   -36434.748   -36434.748   -36736.533   -36736.533    291.87531    291.87531    161075.94    161075.94     635.4883     635.4883 
Loop time of 71.8545 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.202 ns/day, 19.960 hours/ns, 13.917 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.158     | 71.158     | 71.158     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11574    | 0.11574    | 0.11574    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50602    | 0.50602    | 0.50602    |   0.0 |  0.70
Other   |            | 0.07469    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36434.748   -36434.748   -36736.533   -36736.533    291.87531    291.87531    161075.94    161075.94     635.4883     635.4883 
    3000   -36420.556   -36420.556   -36732.042   -36732.042    301.25733    301.25733    161175.01    161175.01   -156.30243   -156.30243 
Loop time of 69.8879 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.236 ns/day, 19.413 hours/ns, 14.309 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.986     | 68.986     | 68.986     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19465    | 0.19465    | 0.19465    |   0.0 |  0.28
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.61127    | 0.61127    | 0.61127    |   0.0 |  0.87
Other   |            | 0.0957     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36420.556   -36420.556   -36732.042   -36732.042    301.25733    301.25733    161175.01    161175.01   -156.30243   -156.30243 
    4000   -36426.522   -36426.522    -36726.49    -36726.49    290.11738    290.11738    161171.45    161171.45   -74.245751   -74.245751 
Loop time of 70.0975 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.233 ns/day, 19.472 hours/ns, 14.266 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.236     | 69.236     | 69.236     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18526    | 0.18526    | 0.18526    |   0.0 |  0.26
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.62107    | 0.62107    | 0.62107    |   0.0 |  0.89
Other   |            | 0.05515    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36426.522   -36426.522    -36726.49    -36726.49    290.11738    290.11738    161171.45    161171.45   -74.245751   -74.245751 
    5000   -36427.044   -36427.044   -36739.157   -36739.157    301.86383    301.86383     161125.3     161125.3    310.88959    310.88959 
Loop time of 67.1956 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.286 ns/day, 18.665 hours/ns, 14.882 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.387     | 66.387     | 66.387     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06569    | 0.06569    | 0.06569    |   0.0 |  0.10
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.6856     | 0.6856     | 0.6856     |   0.0 |  1.02
Other   |            | 0.05737    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.695016868024, Press = 216.166305886807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36427.044   -36427.044   -36739.157   -36739.157    301.86383    301.86383     161125.3     161125.3    310.88959    310.88959 
    6000   -36422.341   -36422.341   -36732.372   -36732.372    299.85117    299.85117    161067.29    161067.29    578.79613    578.79613 
Loop time of 64.4989 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.340 ns/day, 17.916 hours/ns, 15.504 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.764     | 63.764     | 63.764     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12497    | 0.12497    | 0.12497    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57507    | 0.57507    | 0.57507    |   0.0 |  0.89
Other   |            | 0.03521    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.707027768418, Press = 33.8183007093502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36422.341   -36422.341   -36732.372   -36732.372    299.85117    299.85117    161067.29    161067.29    578.79613    578.79613 
    7000   -36430.359   -36430.359   -36726.309   -36726.309    286.23127    286.23127       161127       161127    149.13372    149.13372 
Loop time of 62.4982 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.767     | 61.767     | 61.767     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085564   | 0.085564   | 0.085564   |   0.0 |  0.14
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.6097     | 0.6097     | 0.6097     |   0.0 |  0.98
Other   |            | 0.03594    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.045296928923, Press = 12.5206539055225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36430.359   -36430.359   -36726.309   -36726.309    286.23127    286.23127       161127       161127    149.13372    149.13372 
    8000    -36422.14    -36422.14   -36716.106   -36716.106    284.31279    284.31279    161155.37    161155.37     143.9545     143.9545 
Loop time of 57.6059 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.500 ns/day, 16.002 hours/ns, 17.359 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.894     | 56.894     | 56.894     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10548    | 0.10548    | 0.10548    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5311     | 0.5311     | 0.5311     |   0.0 |  0.92
Other   |            | 0.0757     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.09941354633, Press = 7.08868263345026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -36422.14    -36422.14   -36716.106   -36716.106    284.31279    284.31279    161155.37    161155.37     143.9545     143.9545 
    9000   -36430.313   -36430.313   -36718.135   -36718.135    278.37121    278.37121    161133.12    161133.12    170.22597    170.22597 
Loop time of 62.3884 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.385 ns/day, 17.330 hours/ns, 16.029 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.619     | 61.619     | 61.619     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085892   | 0.085892   | 0.085892   |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.62731    | 0.62731    | 0.62731    |   0.0 |  1.01
Other   |            | 0.05634    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.053440065312, Press = 2.73324839916573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36430.313   -36430.313   -36718.135   -36718.135    278.37121    278.37121    161133.12    161133.12    170.22597    170.22597 
   10000   -36423.765   -36423.765   -36734.142   -36734.142    300.18523    300.18523    161112.41    161112.41    501.67413    501.67413 
Loop time of 58.3619 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.480 ns/day, 16.212 hours/ns, 17.134 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.628     | 57.628     | 57.628     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10555    | 0.10555    | 0.10555    |   0.0 |  0.18
Output  | 0.00011015 | 0.00011015 | 0.00011015 |   0.0 |  0.00
Modify  | 0.53277    | 0.53277    | 0.53277    |   0.0 |  0.91
Other   |            | 0.09588    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.130149900892, Press = 1.76640108569501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36423.765   -36423.765   -36734.142   -36734.142    300.18523    300.18523    161112.41    161112.41    501.67413    501.67413 
   11000   -36423.153   -36423.153   -36733.824   -36733.824    300.46958    300.46958    161057.55    161057.55     839.5673     839.5673 
Loop time of 58.4078 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.479 ns/day, 16.224 hours/ns, 17.121 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.684     | 57.684     | 57.684     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066058   | 0.066058   | 0.066058   |   0.0 |  0.11
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.60198    | 0.60198    | 0.60198    |   0.0 |  1.03
Other   |            | 0.05578    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.179312836242, Press = 1.16511311319776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36423.153   -36423.153   -36733.824   -36733.824    300.46958    300.46958    161057.55    161057.55     839.5673     839.5673 
   12000    -36423.54    -36423.54   -36718.906   -36718.906    285.66688    285.66688    160999.38    160999.38    1064.4645    1064.4645 
Loop time of 58.0117 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.489 ns/day, 16.114 hours/ns, 17.238 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.285     | 57.285     | 57.285     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10673    | 0.10673    | 0.10673    |   0.0 |  0.18
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.54118    | 0.54118    | 0.54118    |   0.0 |  0.93
Other   |            | 0.07853    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.39270728824, Press = 2.28337560123077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36423.54    -36423.54   -36718.906   -36718.906    285.66688    285.66688    160999.38    160999.38    1064.4645    1064.4645 
   13000   -36429.482   -36429.482   -36732.736   -36732.736    293.29607    293.29607    161071.31    161071.31     651.3405     651.3405 
Loop time of 57.7422 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.496 ns/day, 16.040 hours/ns, 17.318 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.126     | 57.126     | 57.126     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45527    | 0.45527    | 0.45527    |   0.0 |  0.79
Other   |            | 0.0558     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.344381666507, Press = 2.26789164290068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36429.482   -36429.482   -36732.736   -36732.736    293.29607    293.29607    161071.31    161071.31     651.3405     651.3405 
   14000   -36428.032   -36428.032   -36724.038   -36724.038    286.28534    286.28534    161143.89    161143.89    108.74813    108.74813 
Loop time of 59.8421 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.444 ns/day, 16.623 hours/ns, 16.711 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.06      | 59.06      | 59.06      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10517    | 0.10517    | 0.10517    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62127    | 0.62127    | 0.62127    |   0.0 |  1.04
Other   |            | 0.05573    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.261610018534, Press = 1.57730939711146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36428.032   -36428.032   -36724.038   -36724.038    286.28534    286.28534    161143.89    161143.89    108.74813    108.74813 
   15000   -36423.953   -36423.953   -36727.281   -36727.281     293.3683     293.3683    161163.86    161163.86    171.73145    171.73145 
Loop time of 53.768 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.607 ns/day, 14.936 hours/ns, 18.598 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.238     | 53.238     | 53.238     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10606    | 0.10606    | 0.10606    |   0.0 |  0.20
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.37814    | 0.37814    | 0.37814    |   0.0 |  0.70
Other   |            | 0.04559    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.116493750024, Press = 1.29530352052134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36423.953   -36423.953   -36727.281   -36727.281     293.3683     293.3683    161163.86    161163.86    171.73145    171.73145 
   16000   -36427.768   -36427.768   -36731.739   -36731.739    293.98903    293.98903    161142.64    161142.64    227.42069    227.42069 
Loop time of 54.6398 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.581 ns/day, 15.178 hours/ns, 18.302 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.035     | 54.035     | 54.035     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085115   | 0.085115   | 0.085115   |   0.0 |  0.16
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.44037    | 0.44037    | 0.44037    |   0.0 |  0.81
Other   |            | 0.07914    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.173070920536, Press = 1.71017796918701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36427.768   -36427.768   -36731.739   -36731.739    293.98903    293.98903    161142.64    161142.64    227.42069    227.42069 
   17000   -36418.856   -36418.856   -36737.004   -36737.004    307.70065    307.70065    161097.53    161097.53     566.0603     566.0603 
Loop time of 55.9653 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.544 ns/day, 15.546 hours/ns, 17.868 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.342     | 55.342     | 55.342     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06572    | 0.06572    | 0.06572    |   0.0 |  0.12
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.52083    | 0.52083    | 0.52083    |   0.0 |  0.93
Other   |            | 0.03646    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.292071816966, Press = 1.84177924545049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36418.856   -36418.856   -36737.004   -36737.004    307.70065    307.70065    161097.53    161097.53     566.0603     566.0603 
   18000    -36426.86    -36426.86   -36726.653   -36726.653    289.94819    289.94819    161051.53    161051.53    786.98623    786.98623 
Loop time of 54.6262 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.582 ns/day, 15.174 hours/ns, 18.306 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.857     | 53.857     | 53.857     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1464     | 0.1464     | 0.1464     |   0.0 |  0.27
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55677    | 0.55677    | 0.55677    |   0.0 |  1.02
Other   |            | 0.06646    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.332120563441, Press = 2.3235937508462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -36426.86    -36426.86   -36726.653   -36726.653    289.94819    289.94819    161051.53    161051.53    786.98623    786.98623 
   19000   -36431.413   -36431.413   -36729.736   -36729.736      288.527      288.527    161072.04    161072.04    523.87762    523.87762 
Loop time of 55.6752 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.552 ns/day, 15.465 hours/ns, 17.961 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.843     | 54.843     | 54.843     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10484    | 0.10484    | 0.10484    |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.61217    | 0.61217    | 0.61217    |   0.0 |  1.10
Other   |            | 0.1147     |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.346310441631, Press = 2.11526971860025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36431.413   -36431.413   -36729.736   -36729.736      288.527      288.527    161072.04    161072.04    523.87762    523.87762 
   20000   -36427.292   -36427.292   -36729.055   -36729.055    291.85376    291.85376    161096.97    161096.97    418.78325    418.78325 
Loop time of 65.8857 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.311 ns/day, 18.302 hours/ns, 15.178 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.068     | 65.068     | 65.068     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083456   | 0.083456   | 0.083456   |   0.0 |  0.13
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.65848    | 0.65848    | 0.65848    |   0.0 |  1.00
Other   |            | 0.07557    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.307986360888, Press = 1.20432554026943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36427.292   -36427.292   -36729.055   -36729.055    291.85376    291.85376    161096.97    161096.97    418.78325    418.78325 
   21000   -36425.504   -36425.504   -36727.035   -36727.035     291.6295     291.6295    161078.75    161078.75    631.11607    631.11607 
Loop time of 62.3521 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.320 hours/ns, 16.038 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.581     | 61.581     | 61.581     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08519    | 0.08519    | 0.08519    |   0.0 |  0.14
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.62081    | 0.62081    | 0.62081    |   0.0 |  1.00
Other   |            | 0.06516    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212025880608, Press = 1.073485873578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36425.504   -36425.504   -36727.035   -36727.035     291.6295     291.6295    161078.75    161078.75    631.11607    631.11607 
   22000   -36422.993   -36422.993   -36722.617   -36722.617    289.78507    289.78507    161147.87    161147.87    164.49609    164.49609 
Loop time of 61.9761 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.394 ns/day, 17.216 hours/ns, 16.135 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.191     | 61.191     | 61.191     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087215   | 0.087215   | 0.087215   |   0.0 |  0.14
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.62254    | 0.62254    | 0.62254    |   0.0 |  1.00
Other   |            | 0.07539    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.15433667667, Press = 0.829531532061518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36422.993   -36422.993   -36722.617   -36722.617    289.78507    289.78507    161147.87    161147.87    164.49609    164.49609 
   23000   -36418.085   -36418.085   -36722.294   -36722.294     294.2189     294.2189    161129.14    161129.14     344.3541     344.3541 
Loop time of 64.2536 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.345 ns/day, 17.848 hours/ns, 15.563 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.505     | 63.505     | 63.505     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064346   | 0.064346   | 0.064346   |   0.0 |  0.10
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.60779    | 0.60779    | 0.60779    |   0.0 |  0.95
Other   |            | 0.07625    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.149510726944, Press = 0.681748573256917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36418.085   -36418.085   -36722.294   -36722.294     294.2189     294.2189    161129.14    161129.14     344.3541     344.3541 
   24000   -36427.208   -36427.208    -36725.78    -36725.78    288.76803    288.76803    161135.88    161135.88    130.12456    130.12456 
Loop time of 55.5723 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.555 ns/day, 15.437 hours/ns, 17.995 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.9       | 54.9       | 54.9       |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065798   | 0.065798   | 0.065798   |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.55047    | 0.55047    | 0.55047    |   0.0 |  0.99
Other   |            | 0.05555    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.20807746844, Press = 0.445746354107951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36427.208   -36427.208    -36725.78    -36725.78    288.76803    288.76803    161135.88    161135.88    130.12456    130.12456 
   25000    -36424.75    -36424.75   -36725.261   -36725.261    290.64332    290.64332    161109.13    161109.13     334.8962     334.8962 
Loop time of 60.1441 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.437 ns/day, 16.707 hours/ns, 16.627 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.423     | 59.423     | 59.423     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065985   | 0.065985   | 0.065985   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.59877    | 0.59877    | 0.59877    |   0.0 |  1.00
Other   |            | 0.05599    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.242234284441, Press = 0.38752673874901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -36424.75    -36424.75   -36725.261   -36725.261    290.64332    290.64332    161109.13    161109.13     334.8962     334.8962 
   26000   -36427.742   -36427.742    -36727.08    -36727.08     289.5091     289.5091    161143.53    161143.53    242.05745    242.05745 
Loop time of 66.4909 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.299 ns/day, 18.470 hours/ns, 15.040 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.81      | 65.81      | 65.81      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045576   | 0.045576   | 0.045576   |   0.0 |  0.07
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.57957    | 0.57957    | 0.57957    |   0.0 |  0.87
Other   |            | 0.0552     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.187570529054, Press = 0.679206071724427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36427.742   -36427.742    -36727.08    -36727.08     289.5091     289.5091    161143.53    161143.53    242.05745    242.05745 
   27000   -36427.749   -36427.749    -36734.26    -36734.26    296.44546    296.44546    161131.37    161131.37    252.48241    252.48241 
Loop time of 72.5075 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.192 ns/day, 20.141 hours/ns, 13.792 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.612     | 71.612     | 71.612     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12501    | 0.12501    | 0.12501    |   0.0 |  0.17
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.69609    | 0.69609    | 0.69609    |   0.0 |  0.96
Other   |            | 0.07418    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.169214868705, Press = 1.08651579252237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36427.749   -36427.749    -36734.26    -36734.26    296.44546    296.44546    161131.37    161131.37    252.48241    252.48241 
   28000   -36417.987   -36417.987   -36725.594   -36725.594    297.50648    297.50648    161192.77    161192.77    29.608099    29.608099 
Loop time of 73.7946 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.171 ns/day, 20.499 hours/ns, 13.551 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    | 72.875     | 72.875     | 72.875     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14405    | 0.14405    | 0.14405    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.72188    | 0.72188    | 0.72188    |   0.0 |  0.98
Other   |            | 0.05385    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.180971966042, Press = 1.43793446494381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36417.987   -36417.987   -36725.594   -36725.594    297.50648    297.50648    161192.77    161192.77    29.608099    29.608099 
   29000   -36426.659   -36426.659   -36728.776   -36728.776    292.19652    292.19652    161215.87    161215.87   -160.95763   -160.95763 
Loop time of 72.8851 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.185 ns/day, 20.246 hours/ns, 13.720 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.856     | 71.856     | 71.856     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14456    | 0.14456    | 0.14456    |   0.0 |  0.20
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.79005    | 0.79005    | 0.79005    |   0.0 |  1.08
Other   |            | 0.09437    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.238959468936, Press = 1.02285138885222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36426.659   -36426.659   -36728.776   -36728.776    292.19652    292.19652    161215.87    161215.87   -160.95763   -160.95763 
   30000   -36422.415   -36422.415   -36729.667   -36729.667     297.1636     297.1636     161260.8     161260.8   -421.41918   -421.41918 
Loop time of 71.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.215 ns/day, 19.756 hours/ns, 14.061 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.299     | 70.299     | 70.299     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084091   | 0.084091   | 0.084091   |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6527     | 0.6527     | 0.6527     |   0.0 |  0.92
Other   |            | 0.08447    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.251535671272, Press = 0.742992194081811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36422.415   -36422.415   -36729.667   -36729.667     297.1636     297.1636     161260.8     161260.8   -421.41918   -421.41918 
   31000   -36425.817   -36425.817    -36727.68    -36727.68    291.95038    291.95038    161229.72    161229.72   -297.61549   -297.61549 
Loop time of 73.3403 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.178 ns/day, 20.372 hours/ns, 13.635 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.414     | 72.414     | 72.414     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08407    | 0.08407    | 0.08407    |   0.0 |  0.11
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.80822    | 0.80822    | 0.80822    |   0.0 |  1.10
Other   |            | 0.03407    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.201246007776, Press = 0.470420634444267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36425.817   -36425.817    -36727.68    -36727.68    291.95038    291.95038    161229.72    161229.72   -297.61549   -297.61549 
   32000    -36432.91    -36432.91   -36732.797   -36732.797    290.03942    290.03942    161256.54    161256.54    -434.6465    -434.6465 
Loop time of 69.2899 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 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    | 68.48      | 68.48      | 68.48      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064028   | 0.064028   | 0.064028   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.63199    | 0.63199    | 0.63199    |   0.0 |  0.91
Other   |            | 0.1135     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.188080838932, Press = 0.405153335200827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -36432.91    -36432.91   -36732.797   -36732.797    290.03942    290.03942    161256.54    161256.54    -434.6465    -434.6465 
   33000   -36427.363   -36427.363   -36734.117   -36734.117     296.6808     296.6808    161290.11    161290.11   -688.54058   -688.54058 
Loop time of 72.1158 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.198 ns/day, 20.032 hours/ns, 13.867 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.251     | 71.251     | 71.251     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1546     | 0.1546     | 0.1546     |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61556    | 0.61556    | 0.61556    |   0.0 |  0.85
Other   |            | 0.09411    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.122919189763, Press = 0.266980478390201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36427.363   -36427.363   -36734.117   -36734.117     296.6808     296.6808    161290.11    161290.11   -688.54058   -688.54058 
   34000   -36428.834   -36428.834   -36727.208   -36727.208     288.5768     288.5768    161319.85    161319.85   -924.01351   -924.01351 
Loop time of 67.9541 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.271 ns/day, 18.876 hours/ns, 14.716 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.266     | 67.266     | 67.266     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04486    | 0.04486    | 0.04486    |   0.0 |  0.07
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.60795    | 0.60795    | 0.60795    |   0.0 |  0.89
Other   |            | 0.03491    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.116008502142, Press = 0.204420438439038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36428.834   -36428.834   -36727.208   -36727.208     288.5768     288.5768    161319.85    161319.85   -924.01351   -924.01351 
   35000   -36427.937   -36427.937   -36729.602   -36729.602    291.75863    291.75863     161290.3     161290.3   -805.87941   -805.87941 
Loop time of 67.5042 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.280 ns/day, 18.751 hours/ns, 14.814 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.606     | 66.606     | 66.606     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12509    | 0.12509    | 0.12509    |   0.0 |  0.19
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.68092    | 0.68092    | 0.68092    |   0.0 |  1.01
Other   |            | 0.0919     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
161179.255319711

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0