# 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 5.432005241513252*${_u_distance}
variable latticeconst_converted equal 5.432005241513252*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43200524151325
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 = 0.000807047 secs

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

# specify which KIM Model to use
pair_style tersoff/zbl
pair_coeff * * ./SM_578912636995_000-files/b'SiC.tersoff.zbl' Si
Reading potential file ./SM_578912636995_000-files/b'SiC.tersoff.zbl' with DATE: 2009-04-15
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 160280.44554653    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.44554653/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.44554653/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160280.44554653/(1*1*${_u_distance})
variable      V0_metal equal 160280.44554653/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160280.44554653*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160280.44554653 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 tersoff/zbl, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    160280.45    160280.45    2019.8931    2019.8931 
    1000   -36403.939   -36403.939   -36709.983   -36709.983    295.99507    295.99507    161043.26    161043.26    962.99179    962.99179 
Loop time of 62.4087 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.384 ns/day, 17.336 hours/ns, 16.023 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    | 61.46      | 61.46      | 61.46      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.124      | 0.124      | 0.124      |   0.0 |  0.20
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.74885    | 0.74885    | 0.74885    |   0.0 |  1.20
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    295.99507    295.99507    161043.26    161043.26    962.99179    962.99179 
    2000   -36434.748   -36434.748   -36736.533   -36736.533    291.87526    291.87526    161075.95    161075.95    635.48782    635.48782 
Loop time of 62.9673 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.372 ns/day, 17.491 hours/ns, 15.881 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    | 62.153     | 62.153     | 62.153     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10438    | 0.10438    | 0.10438    |   0.0 |  0.17
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.63481    | 0.63481    | 0.63481    |   0.0 |  1.01
Other   |            | 0.07546    |            |       |  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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    291.87526    291.87526    161075.95    161075.95    635.48782    635.48782 
    3000   -36420.556   -36420.556   -36732.042   -36732.042    301.25728    301.25728    161175.01    161175.01   -156.30437   -156.30437 
Loop time of 63.2668 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 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    | 62.454     | 62.454     | 62.454     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10396    | 0.10396    | 0.10396    |   0.0 |  0.16
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.63325    | 0.63325    | 0.63325    |   0.0 |  1.00
Other   |            | 0.0752     |            |       |  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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    301.25728    301.25728    161175.01    161175.01   -156.30437   -156.30437 
    4000   -36426.522   -36426.522   -36726.489   -36726.489    290.11715    290.11715    161171.45    161171.45   -74.244773   -74.244773 
Loop time of 62.732 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.377 ns/day, 17.426 hours/ns, 15.941 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    | 62.019     | 62.019     | 62.019     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10478    | 0.10478    | 0.10478    |   0.0 |  0.17
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.53268    | 0.53268    | 0.53268    |   0.0 |  0.85
Other   |            | 0.07548    |            |       |  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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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   -36726.489   -36726.489    290.11715    290.11715    161171.45    161171.45   -74.244773   -74.244773 
    5000   -36427.044   -36427.044   -36739.157   -36739.157    301.86392    301.86392     161125.3     161125.3    310.87958    310.87958 
Loop time of 63.3996 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 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    | 62.563     | 62.563     | 62.563     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085269   | 0.085269   | 0.085269   |   0.0 |  0.13
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.6751     | 0.6751     | 0.6751     |   0.0 |  1.06
Other   |            | 0.07619    |            |       |  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 = 293.695010961074, Press = 216.167158198322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    301.86392    301.86392     161125.3     161125.3    310.87958    310.87958 
    6000   -36422.341   -36422.341   -36732.372   -36732.372    299.85132    299.85132    161067.29    161067.29     578.7784     578.7784 
Loop time of 63.3321 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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    | 62.493     | 62.493     | 62.493     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085014   | 0.085014   | 0.085014   |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.6775     | 0.6775     | 0.6775     |   0.0 |  1.07
Other   |            | 0.07631    |            |       |  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 = 292.707028333607, Press = 33.8184872956287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    299.85132    299.85132    161067.29    161067.29     578.7784     578.7784 
    7000   -36430.359   -36430.359   -36726.309   -36726.309    286.23129    286.23129       161127       161127    149.12303    149.12303 
Loop time of 62.9699 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.372 ns/day, 17.492 hours/ns, 15.881 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    | 62.23      | 62.23      | 62.23      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084655   | 0.084655   | 0.084655   |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.59938    | 0.59938    | 0.59938    |   0.0 |  0.95
Other   |            | 0.05581    |            |       |  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 = 293.045296571998, Press = 12.5208861592139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    286.23129    286.23129       161127       161127    149.12303    149.12303 
    8000    -36422.14    -36422.14   -36716.106   -36716.106    284.31272    284.31272    161155.38    161155.38    143.95465    143.95465 
Loop time of 62.6105 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.380 ns/day, 17.392 hours/ns, 15.972 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    | 61.641     | 61.641     | 61.641     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062962   | 0.062962   | 0.062962   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.83076    | 0.83076    | 0.83076    |   0.0 |  1.33
Other   |            | 0.07568    |            |       |  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 = 293.09941251373, Press = 7.08879301633306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    284.31272    284.31272    161155.38    161155.38    143.95465    143.95465 
    9000   -36430.313   -36430.313   -36718.135   -36718.135    278.37084    278.37084    161133.12    161133.12    170.21746    170.21746 
Loop time of 62.9568 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 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    | 62.286     | 62.286     | 62.286     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084396   | 0.084396   | 0.084396   |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.53082    | 0.53082    | 0.53082    |   0.0 |  0.84
Other   |            | 0.05596    |            |       |  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 = 293.053439226844, Press = 2.73327382941214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    278.37084    278.37084    161133.12    161133.12    170.21746    170.21746 
   10000   -36423.765   -36423.765   -36734.142   -36734.142    300.18542    300.18542    161112.42    161112.42    501.65698    501.65698 
Loop time of 61.8285 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.397 ns/day, 17.175 hours/ns, 16.174 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.956     | 60.956     | 60.956     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10434    | 0.10434    | 0.10434    |   0.0 |  0.17
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.64055    | 0.64055    | 0.64055    |   0.0 |  1.04
Other   |            | 0.1278     |            |       |  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 = 293.130149459796, Press = 1.76639755290235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    300.18542    300.18542    161112.42    161112.42    501.65698    501.65698 
   11000   -36423.153   -36423.153   -36733.824   -36733.824    300.46941    300.46941    161057.56    161057.56    839.54139    839.54139 
Loop time of 56.1544 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.539 ns/day, 15.598 hours/ns, 17.808 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    | 55.507     | 55.507     | 55.507     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10389    | 0.10389    | 0.10389    |   0.0 |  0.19
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.46812    | 0.46812    | 0.46812    |   0.0 |  0.83
Other   |            | 0.07557    |            |       |  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 = 293.17931236948, Press = 1.16508570126649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    300.46941    300.46941    161057.56    161057.56    839.54139    839.54139 
   12000    -36423.54    -36423.54   -36718.906   -36718.906    285.66703    285.66703    160999.39    160999.39    1064.4488    1064.4488 
Loop time of 55.3567 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.561 ns/day, 15.377 hours/ns, 18.065 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.68      | 54.68      | 54.68      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06438    | 0.06438    | 0.06438    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55652    | 0.55652    | 0.55652    |   0.0 |  1.01
Other   |            | 0.05615    |            |       |  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 = 293.392705842827, Press = 2.28335751144193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    285.66703    285.66703    160999.39    160999.39    1064.4488    1064.4488 
   13000   -36429.482   -36429.482   -36732.736   -36732.736    293.29635    293.29635    161071.31    161071.31    651.38208    651.38208 
Loop time of 55.4068 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.559 ns/day, 15.391 hours/ns, 18.048 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    | 54.758     | 54.758     | 54.758     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06342    | 0.06342    | 0.06342    |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.54973    | 0.54973    | 0.54973    |   0.0 |  0.99
Other   |            | 0.03566    |            |       |  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 = 293.344382074915, Press = 2.26795636169437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    293.29635    293.29635    161071.31    161071.31    651.38208    651.38208 
   14000    -36428.03    -36428.03   -36724.036   -36724.036    286.28596    286.28596     161143.9     161143.9    108.77016    108.77016 
Loop time of 58.5122 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.477 ns/day, 16.253 hours/ns, 17.090 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.868     | 57.868     | 57.868     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13509    | 0.13509    | 0.13509    |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47282    | 0.47282    | 0.47282    |   0.0 |  0.81
Other   |            | 0.03579    |            |       |  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 = 293.261601467925, Press = 1.57731858905524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36428.03    -36428.03   -36724.036   -36724.036    286.28596    286.28596     161143.9     161143.9    108.77016    108.77016 
   15000   -36423.951   -36423.951   -36727.281   -36727.281    293.36938    293.36938    161163.88    161163.88    171.66992    171.66992 
Loop time of 57.8568 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.493 ns/day, 16.071 hours/ns, 17.284 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.127     | 57.127     | 57.127     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10396    | 0.10396    | 0.10396    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.57001    | 0.57001    | 0.57001    |   0.0 |  0.99
Other   |            | 0.0561     |            |       |  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 = 293.11645872493, Press = 1.29515702305891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36423.951   -36423.951   -36727.281   -36727.281    293.36938    293.36938    161163.88    161163.88    171.66992    171.66992 
   16000   -36427.768   -36427.768   -36731.739   -36731.739    293.98978    293.98978    161142.65    161142.65    227.33663    227.33663 
Loop time of 55.7983 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.548 ns/day, 15.500 hours/ns, 17.922 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    | 55.141     | 55.141     | 55.141     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083901   | 0.083901   | 0.083901   |   0.0 |  0.15
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.51788    | 0.51788    | 0.51788    |   0.0 |  0.93
Other   |            | 0.05552    |            |       |  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 = 293.172919670078, Press = 1.71018323034257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 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    293.98978    293.98978    161142.65    161142.65    227.33663    227.33663 
   17000   -36418.849   -36418.849       -36737       -36737     307.7041     307.7041    161097.55    161097.55    565.97932    565.97932 
Loop time of 49.3652 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.750 ns/day, 13.713 hours/ns, 20.257 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.64      | 48.64      | 48.64      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10467    | 0.10467    | 0.10467    |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.56346    | 0.56346    | 0.56346    |   0.0 |  1.14
Other   |            | 0.05689    |            |       |  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 = 293.292006355529, Press = 1.84129447766236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36418.849   -36418.849       -36737       -36737     307.7041     307.7041    161097.55    161097.55    565.97932    565.97932 
   18000   -36426.875   -36426.875    -36726.66    -36726.66     289.9412     289.9412    161051.49    161051.49    787.12598    787.12598 
Loop time of 51.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.672 ns/day, 14.356 hours/ns, 19.349 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.009     | 51.009     | 51.009     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086123   | 0.086123   | 0.086123   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54916    | 0.54916    | 0.54916    |   0.0 |  1.06
Other   |            | 0.0367     |            |       |  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 = 293.332007422213, Press = 2.32283226892268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36426.875   -36426.875    -36726.66    -36726.66     289.9412     289.9412    161051.49    161051.49    787.12598    787.12598 
   19000    -36431.41    -36431.41   -36729.735   -36729.735    288.52877    288.52877    161072.01    161072.01    524.13138    524.13138 
Loop time of 49.6435 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.740 ns/day, 13.790 hours/ns, 20.144 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.987     | 48.987     | 48.987     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086067   | 0.086067   | 0.086067   |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53347    | 0.53347    | 0.53347    |   0.0 |  1.07
Other   |            | 0.03718    |            |       |  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 = 293.34620874629, Press = 2.1148526689948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -36431.41    -36431.41   -36729.735   -36729.735    288.52877    288.52877    161072.01    161072.01    524.13138    524.13138 
   20000   -36427.281   -36427.281   -36729.049   -36729.049    291.85807    291.85807    161096.96    161096.96    418.97026    418.97026 
Loop time of 47.2428 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.829 ns/day, 13.123 hours/ns, 21.167 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.567     | 46.567     | 46.567     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085642   | 0.085642   | 0.085642   |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53363    | 0.53363    | 0.53363    |   0.0 |  1.13
Other   |            | 0.05701    |            |       |  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 = 293.30794169243, Press = 1.20383749193342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36427.281   -36427.281   -36729.049   -36729.049    291.85807    291.85807    161096.96    161096.96    418.97026    418.97026 
   21000    -36425.51    -36425.51   -36727.038   -36727.038    291.62648    291.62648    161078.71    161078.71    631.30039    631.30039 
Loop time of 50.1949 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.721 ns/day, 13.943 hours/ns, 19.922 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.524     | 49.524     | 49.524     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047352   | 0.047352   | 0.047352   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58531    | 0.58531    | 0.58531    |   0.0 |  1.17
Other   |            | 0.03771    |            |       |  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 = 293.211987225471, Press = 1.07334923274408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.11 | 4.11 | 4.11 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -36425.51    -36425.51   -36727.038   -36727.038    291.62648    291.62648    161078.71    161078.71    631.30039    631.30039 
   22000   -36422.988   -36422.988   -36722.614   -36722.614    289.78742    289.78742    161147.88    161147.88    164.49062    164.49062 
Loop time of 50.6928 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.704 ns/day, 14.081 hours/ns, 19.727 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.094     | 50.094     | 50.094     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076326   | 0.076326   | 0.076326   |   0.0 |  0.15
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.48537    | 0.48537    | 0.48537    |   0.0 |  0.96
Other   |            | 0.03675    |            |       |  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 = 293.154328199549, Press = 0.829364339933241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36422.988   -36422.988   -36722.614   -36722.614    289.78742    289.78742    161147.88    161147.88    164.49062    164.49062 
   23000     -36418.1     -36418.1   -36722.303   -36722.303    294.21303    294.21303    161129.24    161129.24    343.64987    343.64987 
Loop time of 46.7085 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.2       | 46.2       | 46.2       |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086313   | 0.086313   | 0.086313   |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.3838     | 0.3838     | 0.3838     |   0.0 |  0.82
Other   |            | 0.03795    |            |       |  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 = 293.149442197939, Press = 0.680544751572016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -36418.1     -36418.1   -36722.303   -36722.303    294.21303    294.21303    161129.24    161129.24    343.64987    343.64987 
   24000   -36427.207   -36427.207   -36725.779   -36725.779    288.76737    288.76737    161135.88    161135.88    130.14046    130.14046 
Loop time of 44.394 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.946 ns/day, 12.332 hours/ns, 22.526 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.781     | 43.781     | 43.781     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066617   | 0.066617   | 0.066617   |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.48807    | 0.48807    | 0.48807    |   0.0 |  1.10
Other   |            | 0.05821    |            |       |  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 = 293.207955338663, Press = 0.445062448929967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36427.207   -36427.207   -36725.779   -36725.779    288.76737    288.76737    161135.88    161135.88    130.14046    130.14046 
   25000   -36424.887   -36424.887   -36725.332   -36725.332     290.5789     290.5789    161108.83    161108.83    335.49096    335.49096 
Loop time of 42.9845 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.010 ns/day, 11.940 hours/ns, 23.264 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.388     | 42.388     | 42.388     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06706    | 0.06706    | 0.06706    |   0.0 |  0.16
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47173    | 0.47173    | 0.47173    |   0.0 |  1.10
Other   |            | 0.05758    |            |       |  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 = 293.241814383473, Press = 0.386326154944578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36424.887   -36424.887   -36725.332   -36725.332     290.5789     290.5789    161108.83    161108.83    335.49096    335.49096 
   26000   -36427.902   -36427.902    -36727.17    -36727.17    289.44019    289.44019    161143.02    161143.02     243.7284     243.7284 
Loop time of 45.6891 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.891 ns/day, 12.691 hours/ns, 21.887 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.031     | 45.031     | 45.031     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087492   | 0.087492   | 0.087492   |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.5123     | 0.5123     | 0.5123     |   0.0 |  1.12
Other   |            | 0.0587     |            |       |  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 = 293.187388184016, Press = 0.677580711610045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36427.902   -36427.902    -36727.17    -36727.17    289.44019    289.44019    161143.02    161143.02     243.7284     243.7284 
   27000   -36425.023   -36425.023   -36732.882   -36732.882    297.74945    297.74945    161133.27    161133.27    265.04961    265.04961 
Loop time of 46.4531 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.860 ns/day, 12.904 hours/ns, 21.527 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.919     | 45.919     | 45.919     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067461   | 0.067461   | 0.067461   |   0.0 |  0.15
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.4087     | 0.4087     | 0.4087     |   0.0 |  0.88
Other   |            | 0.05773    |            |       |  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 = 293.170463773268, Press = 1.08143613540222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36425.023   -36425.023   -36732.882   -36732.882    297.74945    297.74945    161133.27    161133.27    265.04961    265.04961 
   28000    -36429.44    -36429.44   -36731.457   -36731.457    292.09938    292.09938    161163.13    161163.13    104.43719    104.43719 
Loop time of 45.3132 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.761     | 44.761     | 44.761     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046989   | 0.046989   | 0.046989   |   0.0 |  0.10
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44651    | 0.44651    | 0.44651    |   0.0 |  0.99
Other   |            | 0.05844    |            |       |  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 = 293.117815075138, Press = 1.44405973418735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -36429.44    -36429.44   -36731.457   -36731.457    292.09938    292.09938    161163.13    161163.13    104.43719    104.43719 
   29000   -36425.963   -36425.963   -36728.446   -36728.446    292.55085    292.55085    161204.14    161204.14   -84.571606   -84.571606 
Loop time of 44.9424 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.922 ns/day, 12.484 hours/ns, 22.251 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.324     | 44.324     | 44.324     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067542   | 0.067542   | 0.067542   |   0.0 |  0.15
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.4723     | 0.4723     | 0.4723     |   0.0 |  1.05
Other   |            | 0.07813    |            |       |  0.17

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 = 293.109827121936, Press = 1.04396525666812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36425.963   -36425.963   -36728.446   -36728.446    292.55085    292.55085    161204.14    161204.14   -84.571606   -84.571606 
   30000   -36432.904   -36432.904   -36735.076   -36735.076    292.24994    292.24994    161236.98    161236.98   -370.68059   -370.68059 
Loop time of 45.4931 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.901     | 44.901     | 44.901     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046623   | 0.046623   | 0.046623   |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48701    | 0.48701    | 0.48701    |   0.0 |  1.07
Other   |            | 0.05794    |            |       |  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 = 293.053570360609, Press = 0.797754801035256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36432.904   -36432.904   -36735.076   -36735.076    292.24994    292.24994    161236.98    161236.98   -370.68059   -370.68059 
   31000   -36426.039   -36426.039   -36727.845   -36727.845    291.89508    291.89508    161222.04    161222.04   -252.29832   -252.29832 
Loop time of 44.1311 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.958 ns/day, 12.259 hours/ns, 22.660 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.56      | 43.56      | 43.56      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10702    | 0.10702    | 0.10702    |   0.0 |  0.24
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.42648    | 0.42648    | 0.42648    |   0.0 |  0.97
Other   |            | 0.03766    |            |       |  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 = 293.043392932561, Press = 0.472407156502272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36426.039   -36426.039   -36727.845   -36727.845    291.89508    291.89508    161222.04    161222.04   -252.29832   -252.29832 
   32000   -36429.025   -36429.025   -36730.941   -36730.941    292.00151    292.00151    161250.24    161250.24     -364.789     -364.789 
Loop time of 43.0422 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.007 ns/day, 11.956 hours/ns, 23.233 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.55      | 42.55      | 42.55      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067118   | 0.067118   | 0.067118   |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36704    | 0.36704    | 0.36704    |   0.0 |  0.85
Other   |            | 0.05817    |            |       |  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 = 293.01525076708, Press = 0.437259651244149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36429.025   -36429.025   -36730.941   -36730.941    292.00151    292.00151    161250.24    161250.24     -364.789     -364.789 
   33000   -36428.035   -36428.035   -36734.407   -36734.407    296.31134    296.31134    161274.78    161274.78   -605.00424   -605.00424 
Loop time of 51.295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.684 ns/day, 14.249 hours/ns, 19.495 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.575     | 50.575     | 50.575     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1065     | 0.1065     | 0.1065     |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.5458     | 0.5458     | 0.5458     |   0.0 |  1.06
Other   |            | 0.06775    |            |       |  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 = 293.005511480954, Press = 0.268793217100869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36428.035   -36428.035   -36734.407   -36734.407    296.31134    296.31134    161274.78    161274.78   -605.00424   -605.00424 
   34000   -36425.573   -36425.573   -36725.829   -36725.829    290.39674    290.39674    161314.72    161314.72   -867.91994   -867.91994 
Loop time of 51.5716 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.675 ns/day, 14.325 hours/ns, 19.390 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.884     | 50.884     | 50.884     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085877   | 0.085877   | 0.085877   |   0.0 |  0.17
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.54455    | 0.54455    | 0.54455    |   0.0 |  1.06
Other   |            | 0.05719    |            |       |  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 = 292.95550819884, Press = 0.234076519006909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.112 | 4.112 | 4.112 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36425.573   -36425.573   -36725.829   -36725.829    290.39674    290.39674    161314.72    161314.72   -867.91994   -867.91994 
   35000   -36425.058   -36425.058   -36728.192   -36728.192    293.17968    293.17968    161297.83    161297.83   -827.41166   -827.41166 
Loop time of 51.1339 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.690 ns/day, 14.204 hours/ns, 19.557 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.495     | 50.495     | 50.495     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044968   | 0.044968   | 0.044968   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50202    | 0.50202    | 0.50202    |   0.0 |  0.98
Other   |            | 0.09159    |            |       |  0.18

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
161178.945155216

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0