# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.56523135304451*${_u_distance}
variable latticeconst_converted equal 3.56523135304451*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56523135304451
Lattice spacing in x,y,z = 3.56523 3.56523 3.56523
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.6523 35.6523 35.6523)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0206561 secs

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

# specify which KIM Model to use
pair_style lcbop
pair_coeff * * ./SM_469631949122_000-files/b'C.lcbop' C
Reading potential file ./SM_469631949122_000-files/b'C.lcbop' with DATE: 2012-05-22
mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45317.2086511454    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45317.2086511454/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45317.2086511454/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45317.2086511454/(1*1*${_u_distance})
variable      V0_metal equal 45317.2086511454/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45317.2086511454*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45317.2086511454 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6
  ghost atom cutoff = 8.6
  binsize = 4.3, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lcbop, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -58523.08    -58523.08   -58805.504   -58805.504       273.15       273.15    45317.209    45317.209    6657.1466    6657.1466 
    1000   -58232.072   -58232.072   -58524.021   -58524.021    282.36227    282.36227    45518.102    45518.102    3525.1523    3525.1523 
Loop time of 227.447 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.380 ns/day, 63.180 hours/ns, 4.397 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.32     | 226.32     | 226.32     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22442    | 0.22442    | 0.22442    |   0.0 |  0.10
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.71878    | 0.71878    | 0.71878    |   0.0 |  0.32
Other   |            | 0.1795     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.712e+06 ave 3.712e+06 max 3.712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3712000
Ave neighs/atom = 464
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) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58232.072   -58232.072   -58524.021   -58524.021    282.36227    282.36227    45518.102    45518.102    3525.1523    3525.1523 
    2000   -58253.814   -58253.814    -58529.66    -58529.66     266.7886     266.7886    45527.407    45527.407    1811.6425    1811.6425 
Loop time of 246.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.418 hours/ns, 4.060 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.25     | 245.25     | 245.25     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21385    | 0.21385    | 0.21385    |   0.0 |  0.09
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.69924    | 0.69924    | 0.69924    |   0.0 |  0.28
Other   |            | 0.1391     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70901e+06 ave 3.70901e+06 max 3.70901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3709006
Ave neighs/atom = 463.626
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) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58253.814   -58253.814    -58529.66    -58529.66     266.7886     266.7886    45527.407    45527.407    1811.6425    1811.6425 
    3000   -58250.889   -58250.889   -58531.355   -58531.355    271.25658    271.25658    45536.126    45536.126    1055.1875    1055.1875 
Loop time of 241.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.164 hours/ns, 4.136 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.67     | 240.67     | 240.67     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29387    | 0.29387    | 0.29387    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.76977    | 0.76977    | 0.76977    |   0.0 |  0.32
Other   |            | 0.05967    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70874e+06 ave 3.70874e+06 max 3.70874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708742
Ave neighs/atom = 463.593
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) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58250.889   -58250.889   -58531.355   -58531.355    271.25658    271.25658    45536.126    45536.126    1055.1875    1055.1875 
    4000   -58244.007   -58244.007    -58530.66    -58530.66    277.23963    277.23963     45544.07     45544.07    504.79283    504.79283 
Loop time of 242.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.468 hours/ns, 4.117 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.56     | 241.56     | 241.56     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28445    | 0.28445    | 0.28445    |   0.0 |  0.12
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.9427     | 0.9427     | 0.9427     |   0.0 |  0.39
Other   |            | 0.09939    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70866e+06 ave 3.70866e+06 max 3.70866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708662
Ave neighs/atom = 463.583
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) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58244.007   -58244.007    -58530.66    -58530.66    277.23963    277.23963     45544.07     45544.07    504.79283    504.79283 
    5000   -58254.499   -58254.499    -58533.98    -58533.98    270.30372    270.30372    45542.488    45542.488    270.44476    270.44476 
Loop time of 248.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 69.003 hours/ns, 4.026 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.17     | 247.17     | 247.17     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22362    | 0.22362    | 0.22362    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.95629    | 0.95629    | 0.95629    |   0.0 |  0.38
Other   |            | 0.06381    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70838e+06 ave 3.70838e+06 max 3.70838e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708382
Ave neighs/atom = 463.548
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 = 270.988517497957, Press = 501.021351054216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58254.499   -58254.499    -58533.98    -58533.98    270.30372    270.30372    45542.488    45542.488    270.44476    270.44476 
    6000   -58244.563   -58244.563   -58523.794   -58523.794    270.06216    270.06216    45555.306    45555.306   -460.26447   -460.26447 
Loop time of 242.816 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.449 hours/ns, 4.118 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.61     | 241.61     | 241.61     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2742     | 0.2742     | 0.2742     |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.82813    | 0.82813    | 0.82813    |   0.0 |  0.34
Other   |            | 0.09941    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.709e+06 ave 3.709e+06 max 3.709e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3709004
Ave neighs/atom = 463.625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.04261548909, Press = 77.6163236830568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58244.563   -58244.563   -58523.794   -58523.794    270.06216    270.06216    45555.306    45555.306   -460.26447   -460.26447 
    7000   -58250.615   -58250.615   -58530.707   -58530.707    270.89492    270.89492    45567.392    45567.392   -1911.5854   -1911.5854 
Loop time of 271.903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.529 hours/ns, 3.678 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.57     | 270.57     | 270.57     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42574    | 0.42574    | 0.42574    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76864    | 0.76864    | 0.76864    |   0.0 |  0.28
Other   |            | 0.1398     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70826e+06 ave 3.70826e+06 max 3.70826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708262
Ave neighs/atom = 463.533
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.942397637619, Press = 40.5371329242872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58250.615   -58250.615   -58530.707   -58530.707    270.89492    270.89492    45567.392    45567.392   -1911.5854   -1911.5854 
    8000   -58250.279   -58250.279   -58531.324   -58531.324    271.81578    271.81578    45566.428    45566.428   -1774.9048   -1774.9048 
Loop time of 274.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.122 hours/ns, 3.649 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.58     | 272.58     | 272.58     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31244    | 0.31244    | 0.31244    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.98532    | 0.98532    | 0.98532    |   0.0 |  0.36
Other   |            | 0.1596     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.7084e+06 ave 3.7084e+06 max 3.7084e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708400
Ave neighs/atom = 463.55
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.140680116501, Press = 14.2629423990041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58250.279   -58250.279   -58531.324   -58531.324    271.81578    271.81578    45566.428    45566.428   -1774.9048   -1774.9048 
    9000   -58245.388   -58245.388   -58530.241   -58530.241    275.49979    275.49979    45558.908    45558.908   -899.60191   -899.60191 
Loop time of 269.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.741 hours/ns, 3.717 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.77     | 267.77     | 267.77     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25515    | 0.25515    | 0.25515    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.88659    | 0.88659    | 0.88659    |   0.0 |  0.33
Other   |            | 0.1601     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70837e+06 ave 3.70837e+06 max 3.70837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708368
Ave neighs/atom = 463.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.070255302612, Press = 4.40161249283365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58245.388   -58245.388   -58530.241   -58530.241    275.49979    275.49979    45558.908    45558.908   -899.60191   -899.60191 
   10000   -58251.936   -58251.936   -58533.504   -58533.504    272.32178    272.32178    45553.264    45553.264   -617.23009   -617.23009 
Loop time of 272.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.746 hours/ns, 3.667 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.23     | 271.23     | 271.23     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35522    | 0.35522    | 0.35522    |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 1.0155     | 1.0155     | 1.0155     |   0.0 |  0.37
Other   |            | 0.07992    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70831e+06 ave 3.70831e+06 max 3.70831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708312
Ave neighs/atom = 463.539
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.035236566269, Press = 2.297470494101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58251.936   -58251.936   -58533.504   -58533.504    272.32178    272.32178    45553.264    45553.264   -617.23009   -617.23009 
   11000   -58254.696   -58254.696   -58536.893   -58536.893    272.93119    272.93119    45554.877    45554.877   -1004.5061   -1004.5061 
Loop time of 270.062 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 75.017 hours/ns, 3.703 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.57     | 268.57     | 268.57     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36581    | 0.36581    | 0.36581    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.99799    | 0.99799    | 0.99799    |   0.0 |  0.37
Other   |            | 0.1312     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70862e+06 ave 3.70862e+06 max 3.70862e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708618
Ave neighs/atom = 463.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.96935810623, Press = -0.233109613649885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58254.696   -58254.696   -58536.893   -58536.893    272.93119    272.93119    45554.877    45554.877   -1004.5061   -1004.5061 
   12000   -58245.541   -58245.541   -58528.759   -58528.759    273.91771    273.91771    45562.004    45562.004   -1264.7827   -1264.7827 
Loop time of 269.915 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 74.976 hours/ns, 3.705 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.75     | 268.75     | 268.75     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26487    | 0.26487    | 0.26487    |   0.0 |  0.10
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.80335    | 0.80335    | 0.80335    |   0.0 |  0.30
Other   |            | 0.09946    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70854e+06 ave 3.70854e+06 max 3.70854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708542
Ave neighs/atom = 463.568
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.839948537091, Press = -3.22482055050039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58245.541   -58245.541   -58528.759   -58528.759    273.91771    273.91771    45562.004    45562.004   -1264.7827   -1264.7827 
   13000   -58253.293   -58253.293   -58535.227   -58535.227    272.67632    272.67632     45556.94     45556.94   -1125.2836   -1125.2836 
Loop time of 269.007 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.724 hours/ns, 3.717 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.86     | 267.86     | 267.86     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30635    | 0.30635    | 0.30635    |   0.0 |  0.11
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.78349    | 0.78349    | 0.78349    |   0.0 |  0.29
Other   |            | 0.05958    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70811e+06 ave 3.70811e+06 max 3.70811e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708110
Ave neighs/atom = 463.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.815753097937, Press = -5.90622932790408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58253.293   -58253.293   -58535.227   -58535.227    272.67632    272.67632     45556.94     45556.94   -1125.2836   -1125.2836 
   14000   -58248.915   -58248.915   -58533.852   -58533.852    275.58072    275.58072    45552.124    45552.124   -425.25297   -425.25297 
Loop time of 274.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.208 hours/ns, 3.645 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.1      | 273.1      | 273.1      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29589    | 0.29589    | 0.29589    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.88921    | 0.88921    | 0.88921    |   0.0 |  0.32
Other   |            | 0.05986    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70843e+06 ave 3.70843e+06 max 3.70843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708430
Ave neighs/atom = 463.554
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.749391560233, Press = -6.9299933289589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58248.915   -58248.915   -58533.852   -58533.852    275.58072    275.58072    45552.124    45552.124   -425.25297   -425.25297 
   15000   -58249.382   -58249.382   -58531.461   -58531.461    272.81703    272.81703    45542.916    45542.916    463.65475    463.65475 
Loop time of 270.748 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.208 hours/ns, 3.693 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.53     | 269.53     | 269.53     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20515    | 0.20515    | 0.20515    |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.8917     | 0.8917     | 0.8917     |   0.0 |  0.33
Other   |            | 0.1196     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70855e+06 ave 3.70855e+06 max 3.70855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708552
Ave neighs/atom = 463.569
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.846490586304, Press = -5.25686316981563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58249.382   -58249.382   -58531.461   -58531.461    272.81703    272.81703    45542.916    45542.916    463.65475    463.65475 
   16000   -58244.184   -58244.184   -58530.785   -58530.785    277.19027    277.19027    45542.259    45542.259    601.12886    601.12886 
Loop time of 272.721 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.756 hours/ns, 3.667 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.46     | 271.46     | 271.46     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23398    | 0.23398    | 0.23398    |   0.0 |  0.09
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.93887    | 0.93887    | 0.93887    |   0.0 |  0.34
Other   |            | 0.08964    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70883e+06 ave 3.70883e+06 max 3.70883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708830
Ave neighs/atom = 463.604
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.870153070621, Press = -2.80418652862347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58244.184   -58244.184   -58530.785   -58530.785    277.19027    277.19027    45542.259    45542.259    601.12886    601.12886 
   17000   -58250.058   -58250.058   -58531.141   -58531.141    271.85345    271.85345    45543.911    45543.911    346.06674    346.06674 
Loop time of 273.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.077 hours/ns, 3.651 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.55     | 272.55     | 272.55     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31568    | 0.31568    | 0.31568    |   0.0 |  0.12
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.90997    | 0.90997    | 0.90997    |   0.0 |  0.33
Other   |            | 0.09899    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70858e+06 ave 3.70858e+06 max 3.70858e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708576
Ave neighs/atom = 463.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.89446452898, Press = -0.378748455302448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58250.058   -58250.058   -58531.141   -58531.141    271.85345    271.85345    45543.911    45543.911    346.06674    346.06674 
   18000   -58249.084   -58249.084   -58533.443   -58533.443    275.02197    275.02197    45544.678    45544.678    208.92224    208.92224 
Loop time of 258.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.334 ns/day, 71.910 hours/ns, 3.863 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.43     | 257.43     | 257.43     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2955     | 0.2955     | 0.2955     |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 1.0313     | 1.0313     | 1.0313     |   0.0 |  0.40
Other   |            | 0.1198     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70861e+06 ave 3.70861e+06 max 3.70861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708608
Ave neighs/atom = 463.576
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.820906612786, Press = -0.00503539999215415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58249.084   -58249.084   -58533.443   -58533.443    275.02197    275.02197    45544.678    45544.678    208.92224    208.92224 
   19000    -58253.44    -58253.44   -58534.919   -58534.919     272.2352     272.2352    45539.819    45539.819    439.43896    439.43896 
Loop time of 258.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.728 hours/ns, 3.873 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257        | 257        | 257        |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31107    | 0.31107    | 0.31107    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.87363    | 0.87363    | 0.87363    |   0.0 |  0.34
Other   |            | 0.03969    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70864e+06 ave 3.70864e+06 max 3.70864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708640
Ave neighs/atom = 463.58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.822215433841, Press = 0.149433407634679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58253.44    -58253.44   -58534.919   -58534.919     272.2352     272.2352    45539.819    45539.819    439.43896    439.43896 
   20000   -58246.836   -58246.836   -58531.264   -58531.264    275.08799    275.08799    45533.542    45533.542    1459.4554    1459.4554 
Loop time of 253.048 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.291 hours/ns, 3.952 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.97     | 251.97     | 251.97     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2595     | 0.2595     | 0.2595     |   0.0 |  0.10
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.73952    | 0.73952    | 0.73952    |   0.0 |  0.29
Other   |            | 0.07979    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70869e+06 ave 3.70869e+06 max 3.70869e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708686
Ave neighs/atom = 463.586
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.766263026797, Press = 0.957750039181364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58246.836   -58246.836   -58531.264   -58531.264    275.08799    275.08799    45533.542    45533.542    1459.4554    1459.4554 
   21000   -58243.468   -58243.468   -58531.335   -58531.335    278.41475    278.41475    45530.287    45530.287    1926.8936    1926.8936 
Loop time of 266.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.964 hours/ns, 3.756 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.9      | 264.9      | 264.9      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36752    | 0.36752    | 0.36752    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.92297    | 0.92297    | 0.92297    |   0.0 |  0.35
Other   |            | 0.08033    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70881e+06 ave 3.70881e+06 max 3.70881e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708810
Ave neighs/atom = 463.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.761399029369, Press = 2.80266150118792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58243.468   -58243.468   -58531.335   -58531.335    278.41475    278.41475    45530.287    45530.287    1926.8936    1926.8936 
   22000   -58250.075   -58250.075   -58531.989   -58531.989    272.65719    272.65719     45530.09     45530.09    1701.7223    1701.7223 
Loop time of 290.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.297 ns/day, 80.724 hours/ns, 3.441 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 288.96     | 288.96     | 288.96     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40836    | 0.40836    | 0.40836    |   0.0 |  0.14
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 1.0807     | 1.0807     | 1.0807     |   0.0 |  0.37
Other   |            | 0.1605     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70886e+06 ave 3.70886e+06 max 3.70886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708860
Ave neighs/atom = 463.608
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.834520615207, Press = 3.57245081501336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58250.075   -58250.075   -58531.989   -58531.989    272.65719    272.65719     45530.09     45530.09    1701.7223    1701.7223 
   23000   -58244.195   -58244.195   -58527.434   -58527.434    273.93811    273.93811     45538.42     45538.42    1116.3081    1116.3081 
Loop time of 289.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.298 ns/day, 80.520 hours/ns, 3.450 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 288.38     | 288.38     | 288.38     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34786    | 0.34786    | 0.34786    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.0198     | 1.0198     | 1.0198     |   0.0 |  0.35
Other   |            | 0.1203     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70892e+06 ave 3.70892e+06 max 3.70892e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708924
Ave neighs/atom = 463.615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.921687678873, Press = 4.11341034799622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58244.195   -58244.195   -58527.434   -58527.434    273.93811    273.93811     45538.42     45538.42    1116.3081    1116.3081 
   24000   -58249.854   -58249.854   -58531.628   -58531.628      272.521      272.521    45546.669    45546.669    29.246828    29.246828 
Loop time of 291.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.297 ns/day, 80.922 hours/ns, 3.433 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 290.11     | 290.11     | 290.11     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32723    | 0.32723    | 0.32723    |   0.0 |  0.11
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.78156    | 0.78156    | 0.78156    |   0.0 |  0.27
Other   |            | 0.1005     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70854e+06 ave 3.70854e+06 max 3.70854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708542
Ave neighs/atom = 463.568
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.942220241389, Press = 4.23472598028078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58249.854   -58249.854   -58531.628   -58531.628      272.521      272.521    45546.669    45546.669    29.246828    29.246828 
   25000   -58255.657   -58255.657   -58534.438   -58534.438    269.62655    269.62655    45553.058    45553.058    -666.3586    -666.3586 
Loop time of 287.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 79.994 hours/ns, 3.472 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 286.64     | 286.64     | 286.64     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3273     | 0.3273     | 0.3273     |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.91044    | 0.91044    | 0.91044    |   0.0 |  0.32
Other   |            | 0.1007     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70853e+06 ave 3.70853e+06 max 3.70853e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708526
Ave neighs/atom = 463.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.932192053431, Press = 2.56297601407475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58255.657   -58255.657   -58534.438   -58534.438    269.62655    269.62655    45553.058    45553.058    -666.3586    -666.3586 
   26000   -58248.602   -58248.602   -58532.781   -58532.781    274.84808    274.84808    45556.665    45556.665   -923.57202   -923.57202 
Loop time of 280.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.308 ns/day, 77.948 hours/ns, 3.564 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 279.31     | 279.31     | 279.31     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30777    | 0.30777    | 0.30777    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.89132    | 0.89132    | 0.89132    |   0.0 |  0.32
Other   |            | 0.1005     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70871e+06 ave 3.70871e+06 max 3.70871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708712
Ave neighs/atom = 463.589
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.911034124406, Press = 1.43437528053684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58248.602   -58248.602   -58532.781   -58532.781    274.84808    274.84808    45556.665    45556.665   -923.57202   -923.57202 
   27000   -58253.012   -58253.012   -58532.384   -58532.384    270.19865    270.19865    45553.159    45553.159     -731.519     -731.519 
Loop time of 279.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.309 ns/day, 77.692 hours/ns, 3.575 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.14     | 278.14     | 278.14     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35841    | 0.35841    | 0.35841    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.0483     | 1.0483     | 1.0483     |   0.0 |  0.37
Other   |            | 0.1408     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70853e+06 ave 3.70853e+06 max 3.70853e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708528
Ave neighs/atom = 463.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.869502257345, Press = 0.6531637333998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58253.012   -58253.012   -58532.384   -58532.384    270.19865    270.19865    45553.159    45553.159     -731.519     -731.519 
   28000   -58244.939   -58244.939   -58527.842   -58527.842    273.61344    273.61344    45558.246    45558.246   -859.23318   -859.23318 
Loop time of 282.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.306 ns/day, 78.379 hours/ns, 3.544 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 281.1      | 281.1      | 281.1      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26701    | 0.26701    | 0.26701    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66009    | 0.66009    | 0.66009    |   0.0 |  0.23
Other   |            | 0.1403     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70859e+06 ave 3.70859e+06 max 3.70859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708588
Ave neighs/atom = 463.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.896599054006, Press = 0.637530917661182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58244.939   -58244.939   -58527.842   -58527.842    273.61344    273.61344    45558.246    45558.246   -859.23318   -859.23318 
   29000   -58245.571   -58245.571   -58529.689   -58529.689    274.78798    274.78798    45570.158    45570.158   -2047.0316   -2047.0316 
Loop time of 277.522 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.311 ns/day, 77.090 hours/ns, 3.603 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.2      | 276.2      | 276.2      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21696    | 0.21696    | 0.21696    |   0.0 |  0.08
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 1.0429     | 1.0429     | 1.0429     |   0.0 |  0.38
Other   |            | 0.05996    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70806e+06 ave 3.70806e+06 max 3.70806e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708064
Ave neighs/atom = 463.508
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.904058989452, Press = 0.435099817604018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58245.571   -58245.571   -58529.689   -58529.689    274.78798    274.78798    45570.158    45570.158   -2047.0316   -2047.0316 
   30000   -58247.439   -58247.439   -58526.407   -58526.407    269.80835    269.80835    45588.114    45588.114   -3698.3301   -3698.3301 
Loop time of 275.498 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.527 hours/ns, 3.630 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.04     | 274.04     | 274.04     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33827    | 0.33827    | 0.33827    |   0.0 |  0.12
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 1.0394     | 1.0394     | 1.0394     |   0.0 |  0.38
Other   |            | 0.08008    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17695 ave 17695 max 17695 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:  3.70812e+06 ave 3.70812e+06 max 3.70812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3708124
Ave neighs/atom = 463.515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45547.642552736

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0