# 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 3.5612920299172397*${_u_distance}
variable latticeconst_converted equal 3.5612920299172397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56129202991724
Lattice spacing in x,y,z = 3.5612920 3.5612920 3.5612920
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.612920 35.612920 35.612920)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.612920 35.612920 35.612920)
  create_atoms CPU = 0.005 seconds

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

kim_interactions C

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000
pair_coeff * * C
#=== END kim interactions ====================================


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 45167.1578417994    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45167.1578417994*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45167.1578417994 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_634310164305_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58712.088   -58712.088   -58994.512   -58994.512       273.15       273.15    45167.158    45167.158    6678.7548    6678.7548 
    1000   -58400.079   -58400.079   -58693.127   -58693.127    283.42539    283.42539    45298.698    45298.698    2762.1345    2762.1345 
Loop time of 112.143 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.770 ns/day, 31.151 hours/ns, 8.917 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.44     | 110.44     | 110.44     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23722    | 0.23722    | 0.23722    |   0.0 |  0.21
Output  | 0.00026448 | 0.00026448 | 0.00026448 |   0.0 |  0.00
Modify  | 1.2965     | 1.2965     | 1.2965     |   0.0 |  1.16
Other   |            | 0.1643     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58400.079   -58400.079   -58693.127   -58693.127    283.42539    283.42539    45298.698    45298.698    2762.1345    2762.1345 
    2000   -58430.112   -58430.112   -58706.838   -58706.838    267.63842    267.63842    45309.175    45309.175    807.71004    807.71004 
Loop time of 113.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.760 ns/day, 31.599 hours/ns, 8.791 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.04     | 112.04     | 112.04     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23741    | 0.23741    | 0.23741    |   0.0 |  0.21
Output  | 0.00026115 | 0.00026115 | 0.00026115 |   0.0 |  0.00
Modify  | 1.3108     | 1.3108     | 1.3108     |   0.0 |  1.15
Other   |            | 0.1649     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688214.0 ave      688214 max      688214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688214
Ave neighs/atom = 86.026750
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58430.112   -58430.112   -58706.838   -58706.838    267.63842    267.63842    45309.175    45309.175    807.71004    807.71004 
    3000   -58416.223   -58416.223   -58697.677   -58697.677    272.21171    272.21171     45325.18     45325.18   -295.53374   -295.53374 
Loop time of 110.817 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.783 hours/ns, 9.024 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.16     | 109.16     | 109.16     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2319     | 0.2319     | 0.2319     |   0.0 |  0.21
Output  | 0.00031251 | 0.00031251 | 0.00031251 |   0.0 |  0.00
Modify  | 1.2671     | 1.2671     | 1.2671     |   0.0 |  1.14
Other   |            | 0.1619     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688222.0 ave      688222 max      688222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688222
Ave neighs/atom = 86.027750
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58416.223   -58416.223   -58697.677   -58697.677    272.21171    272.21171     45325.18     45325.18   -295.53374   -295.53374 
    4000   -58421.105   -58421.105   -58695.318   -58695.318    265.20905    265.20905    45339.297    45339.297   -1938.2488   -1938.2488 
Loop time of 110.686 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.746 hours/ns, 9.035 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.03     | 109.03     | 109.03     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22973    | 0.22973    | 0.22973    |   0.0 |  0.21
Output  | 0.00025984 | 0.00025984 | 0.00025984 |   0.0 |  0.00
Modify  | 1.2672     | 1.2672     | 1.2672     |   0.0 |  1.14
Other   |            | 0.1618     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688208.0 ave      688208 max      688208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688208
Ave neighs/atom = 86.026000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58421.105   -58421.105   -58695.318   -58695.318    265.20905    265.20905    45339.297    45339.297   -1938.2488   -1938.2488 
    5000   -58423.109   -58423.109   -58705.646   -58705.646    273.25982    273.25982    45355.668    45355.668   -3525.7973   -3525.7973 
Loop time of 110.909 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.779 ns/day, 30.808 hours/ns, 9.016 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.19     | 109.19     | 109.19     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24822    | 0.24822    | 0.24822    |   0.0 |  0.22
Output  | 0.00023178 | 0.00023178 | 0.00023178 |   0.0 |  0.00
Modify  | 1.3006     | 1.3006     | 1.3006     |   0.0 |  1.17
Other   |            | 0.1661     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688198.0 ave      688198 max      688198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688198
Ave neighs/atom = 86.024750
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 = 273.368156885917, Press = 675.820113468124
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58423.109   -58423.109   -58705.646   -58705.646    273.25982    273.25982    45355.668    45355.668   -3525.7973   -3525.7973 
    6000    -58416.24    -58416.24   -58705.204   -58705.204    279.47623    279.47623    45367.777    45367.777   -4573.1688   -4573.1688 
Loop time of 115.914 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.745 ns/day, 32.198 hours/ns, 8.627 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.12     | 114.12     | 114.12     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24267    | 0.24267    | 0.24267    |   0.0 |  0.21
Output  | 0.00030445 | 0.00030445 | 0.00030445 |   0.0 |  0.00
Modify  | 1.382      | 1.382      | 1.382      |   0.0 |  1.19
Other   |            | 0.1681     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688172.0 ave      688172 max      688172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688172
Ave neighs/atom = 86.021500
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 = 272.801775647035, Press = 5.10233826825575
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -58416.24    -58416.24   -58705.204   -58705.204    279.47623    279.47623    45367.777    45367.777   -4573.1688   -4573.1688 
    7000   -58425.668   -58425.668   -58703.816   -58703.816    269.01448    269.01448    45330.524    45330.524   -946.28869   -946.28869 
Loop time of 130.991 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.660 ns/day, 36.386 hours/ns, 7.634 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.89     | 128.89     | 128.89     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27045    | 0.27045    | 0.27045    |   0.0 |  0.21
Output  | 0.00022695 | 0.00022695 | 0.00022695 |   0.0 |  0.00
Modify  | 1.6418     | 1.6418     | 1.6418     |   0.0 |  1.25
Other   |            | 0.1888     |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688120.0 ave      688120 max      688120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688120
Ave neighs/atom = 86.015000
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 = 273.042257500242, Press = 10.1562855193559
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58425.668   -58425.668   -58703.816   -58703.816    269.01448    269.01448    45330.524    45330.524   -946.28869   -946.28869 
    8000   -58415.978   -58415.978   -58696.924   -58696.924    271.72078    271.72078    45317.155    45317.155    452.60506    452.60506 
Loop time of 111.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.778 ns/day, 30.838 hours/ns, 9.008 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.32     | 109.32     | 109.32     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.231      | 0.231      | 0.231      |   0.0 |  0.21
Output  | 0.00022868 | 0.00022868 | 0.00022868 |   0.0 |  0.00
Modify  | 1.3031     | 1.3031     | 1.3031     |   0.0 |  1.17
Other   |            | 0.1619     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688164.0 ave      688164 max      688164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688164
Ave neighs/atom = 86.020500
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 = 273.092169221097, Press = 12.3734571015948
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58415.978   -58415.978   -58696.924   -58696.924    271.72078    271.72078    45317.155    45317.155    452.60506    452.60506 
    9000    -58423.78    -58423.78   -58707.645   -58707.645    274.54428    274.54428    45308.135    45308.135    1081.7044    1081.7044 
Loop time of 110.614 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.726 hours/ns, 9.040 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.93     | 108.93     | 108.93     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22914    | 0.22914    | 0.22914    |   0.0 |  0.21
Output  | 0.00027804 | 0.00027804 | 0.00027804 |   0.0 |  0.00
Modify  | 1.2955     | 1.2955     | 1.2955     |   0.0 |  1.17
Other   |            | 0.1619     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688240.0 ave      688240 max      688240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688240
Ave neighs/atom = 86.030000
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 = 273.05331921662, Press = 12.6554109340471
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -58423.78    -58423.78   -58707.645   -58707.645    274.54428    274.54428    45308.135    45308.135    1081.7044    1081.7044 
   10000   -58420.881   -58420.881   -58706.213   -58706.213      275.963      275.963    45295.894    45295.894    2353.2506    2353.2506 
Loop time of 110.679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.744 hours/ns, 9.035 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.99     | 108.99     | 108.99     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2325     | 0.2325     | 0.2325     |   0.0 |  0.21
Output  | 0.00022271 | 0.00022271 | 0.00022271 |   0.0 |  0.00
Modify  | 1.2966     | 1.2966     | 1.2966     |   0.0 |  1.17
Other   |            | 0.162      |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688172.0 ave      688172 max      688172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688172
Ave neighs/atom = 86.021500
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 = 273.139882984752, Press = 14.1180012402597
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58420.881   -58420.881   -58706.213   -58706.213      275.963      275.963    45295.894    45295.894    2353.2506    2353.2506 
   11000    -58417.64    -58417.64   -58700.352   -58700.352     273.4287     273.4287    45275.542    45275.542    4514.8048    4514.8048 
Loop time of 110.675 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.743 hours/ns, 9.035 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.98     | 108.98     | 108.98     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2315     | 0.2315     | 0.2315     |   0.0 |  0.21
Output  | 0.00027003 | 0.00027003 | 0.00027003 |   0.0 |  0.00
Modify  | 1.2966     | 1.2966     | 1.2966     |   0.0 |  1.17
Other   |            | 0.1616     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688170.0 ave      688170 max      688170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688170
Ave neighs/atom = 86.021250
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 = 273.025808853668, Press = 22.9927733306638
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58417.64    -58417.64   -58700.352   -58700.352     273.4287     273.4287    45275.542    45275.542    4514.8048    4514.8048 
   12000   -58425.944   -58425.944   -58706.515   -58706.515    271.35746    271.35746    45302.679    45302.679    1762.5326    1762.5326 
Loop time of 110.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.746 hours/ns, 9.035 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109        | 109        | 109        |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23117    | 0.23117    | 0.23117    |   0.0 |  0.21
Output  | 0.00027254 | 0.00027254 | 0.00027254 |   0.0 |  0.00
Modify  | 1.2961     | 1.2961     | 1.2961     |   0.0 |  1.17
Other   |            | 0.1618     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688278.0 ave      688278 max      688278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688278
Ave neighs/atom = 86.034750
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 = 273.036419442911, Press = 22.237402874235
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58425.944   -58425.944   -58706.515   -58706.515    271.35746    271.35746    45302.679    45302.679    1762.5326    1762.5326 
   13000   -58419.245   -58419.245   -58701.799   -58701.799    273.27574    273.27574    45325.611    45325.611   -583.86499   -583.86499 
Loop time of 110.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.750 hours/ns, 9.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.01     | 109.01     | 109.01     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2325     | 0.2325     | 0.2325     |   0.0 |  0.21
Output  | 0.0002221  | 0.0002221  | 0.0002221  |   0.0 |  0.00
Modify  | 1.2969     | 1.2969     | 1.2969     |   0.0 |  1.17
Other   |            | 0.1619     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688192.0 ave      688192 max      688192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688192
Ave neighs/atom = 86.024000
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 = 273.056189125959, Press = 17.1800536905442
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58419.245   -58419.245   -58701.799   -58701.799    273.27574    273.27574    45325.611    45325.611   -583.86499   -583.86499 
   14000   -58423.588   -58423.588   -58707.222   -58707.222    274.32038    274.32038    45336.982    45336.982   -1651.8429   -1651.8429 
Loop time of 110.673 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.742 hours/ns, 9.036 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.98     | 108.98     | 108.98     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23064    | 0.23064    | 0.23064    |   0.0 |  0.21
Output  | 0.00022311 | 0.00022311 | 0.00022311 |   0.0 |  0.00
Modify  | 1.2968     | 1.2968     | 1.2968     |   0.0 |  1.17
Other   |            | 0.1609     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688194.0 ave      688194 max      688194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688194
Ave neighs/atom = 86.024250
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 = 273.089500133423, Press = 12.7080086607581
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58423.588   -58423.588   -58707.222   -58707.222    274.32038    274.32038    45336.982    45336.982   -1651.8429   -1651.8429 
   15000   -58418.831   -58418.831   -58704.895   -58704.895    276.67065    276.67065    45345.946    45345.946   -2417.8611   -2417.8611 
Loop time of 110.679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.744 hours/ns, 9.035 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.99     | 108.99     | 108.99     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23116    | 0.23116    | 0.23116    |   0.0 |  0.21
Output  | 0.00022357 | 0.00022357 | 0.00022357 |   0.0 |  0.00
Modify  | 1.2977     | 1.2977     | 1.2977     |   0.0 |  1.17
Other   |            | 0.1612     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688166.0 ave      688166 max      688166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688166
Ave neighs/atom = 86.020750
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 = 273.214712711986, Press = 7.65595353037529
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58418.831   -58418.831   -58704.895   -58704.895    276.67065    276.67065    45345.946    45345.946   -2417.8611   -2417.8611 
   16000   -58420.563   -58420.563   -58704.068   -58704.068    274.19555    274.19555    45343.163    45343.163   -2138.5686   -2138.5686 
Loop time of 110.709 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.753 hours/ns, 9.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.02     | 109.02     | 109.02     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2326     | 0.2326     | 0.2326     |   0.0 |  0.21
Output  | 0.0002216  | 0.0002216  | 0.0002216  |   0.0 |  0.00
Modify  | 1.2961     | 1.2961     | 1.2961     |   0.0 |  1.17
Other   |            | 0.1616     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688186.0 ave      688186 max      688186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688186
Ave neighs/atom = 86.023250
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 = 273.211565320734, Press = 4.35442171361121
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58420.563   -58420.563   -58704.068   -58704.068    274.19555    274.19555    45343.163    45343.163   -2138.5686   -2138.5686 
   17000   -58418.424   -58418.424   -58701.008   -58701.008    273.30536    273.30536    45337.277    45337.277   -1696.7214   -1696.7214 
Loop time of 110.694 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.748 hours/ns, 9.034 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109        | 109        | 109        |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23252    | 0.23252    | 0.23252    |   0.0 |  0.21
Output  | 0.00022526 | 0.00022526 | 0.00022526 |   0.0 |  0.00
Modify  | 1.2956     | 1.2956     | 1.2956     |   0.0 |  1.17
Other   |            | 0.1619     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688172.0 ave      688172 max      688172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688172
Ave neighs/atom = 86.021500
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 = 273.197290436543, Press = 0.535342381631613
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58418.424   -58418.424   -58701.008   -58701.008    273.30536    273.30536    45337.277    45337.277   -1696.7214   -1696.7214 
   18000   -58423.199   -58423.199   -58706.256   -58706.256    273.76246    273.76246    45313.768    45313.768    561.77334    561.77334 
Loop time of 110.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.753 hours/ns, 9.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.02     | 109.02     | 109.02     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23222    | 0.23222    | 0.23222    |   0.0 |  0.21
Output  | 0.00026907 | 0.00026907 | 0.00026907 |   0.0 |  0.00
Modify  | 1.2967     | 1.2967     | 1.2967     |   0.0 |  1.17
Other   |            | 0.1616     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688148.0 ave      688148 max      688148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688148
Ave neighs/atom = 86.018500
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 = 273.122526889469, Press = -1.10927256126363
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58423.199   -58423.199   -58706.256   -58706.256    273.76246    273.76246    45313.768    45313.768    561.77334    561.77334 
   19000   -58419.338   -58419.338   -58706.831   -58706.831     278.0521     278.0521    45299.431    45299.431    2114.1106    2114.1106 
Loop time of 110.707 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.752 hours/ns, 9.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.02     | 109.02     | 109.02     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23219    | 0.23219    | 0.23219    |   0.0 |  0.21
Output  | 0.00022418 | 0.00022418 | 0.00022418 |   0.0 |  0.00
Modify  | 1.2967     | 1.2967     | 1.2967     |   0.0 |  1.17
Other   |            | 0.1617     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688180.0 ave      688180 max      688180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688180
Ave neighs/atom = 86.022500
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 = 273.073951020659, Press = 2.37744297162275
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58419.338   -58419.338   -58706.831   -58706.831     278.0521     278.0521    45299.431    45299.431    2114.1106    2114.1106 
   20000   -58424.095   -58424.095   -58703.771   -58703.771    270.49167    270.49167    45304.718    45304.718    1460.3029    1460.3029 
Loop time of 110.703 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.751 hours/ns, 9.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.01     | 109.01     | 109.01     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23171    | 0.23171    | 0.23171    |   0.0 |  0.21
Output  | 0.00022316 | 0.00022316 | 0.00022316 |   0.0 |  0.00
Modify  | 1.2974     | 1.2974     | 1.2974     |   0.0 |  1.17
Other   |            | 0.1611     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688204.0 ave      688204 max      688204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688204
Ave neighs/atom = 86.025500
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 = 273.006320924729, Press = 5.18589389557022
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58424.095   -58424.095   -58703.771   -58703.771    270.49167    270.49167    45304.718    45304.718    1460.3029    1460.3029 
   21000   -58418.203   -58418.203   -58704.095   -58704.095    276.50421    276.50421    45310.929    45310.929    972.29822    972.29822 
Loop time of 110.703 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.751 hours/ns, 9.033 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.01     | 109.01     | 109.01     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23225    | 0.23225    | 0.23225    |   0.0 |  0.21
Output  | 0.00022287 | 0.00022287 | 0.00022287 |   0.0 |  0.00
Modify  | 1.2962     | 1.2962     | 1.2962     |   0.0 |  1.17
Other   |            | 0.1617     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688204.0 ave      688204 max      688204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688204
Ave neighs/atom = 86.025500
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 = 273.004303146345, Press = 5.65366558272116
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58418.203   -58418.203   -58704.095   -58704.095    276.50421    276.50421    45310.929    45310.929    972.29822    972.29822 
   22000   -58422.112   -58422.112   -58703.323   -58703.323    271.97689    271.97689    45311.703    45311.703    743.54314    743.54314 
Loop time of 110.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.747 hours/ns, 9.034 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109        | 109        | 109        |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23151    | 0.23151    | 0.23151    |   0.0 |  0.21
Output  | 0.00022483 | 0.00022483 | 0.00022483 |   0.0 |  0.00
Modify  | 1.2968     | 1.2968     | 1.2968     |   0.0 |  1.17
Other   |            | 0.1617     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688202.0 ave      688202 max      688202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688202
Ave neighs/atom = 86.025250
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 = 273.006705319427, Press = 6.16327965565678
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58422.112   -58422.112   -58703.323   -58703.323    271.97689    271.97689    45311.703    45311.703    743.54314    743.54314 
   23000   -58416.371   -58416.371   -58702.093   -58702.093    276.33977    276.33977    45322.463    45322.463   -133.39222   -133.39222 
Loop time of 110.668 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.741 hours/ns, 9.036 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.98     | 108.98     | 108.98     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23159    | 0.23159    | 0.23159    |   0.0 |  0.21
Output  | 0.00022226 | 0.00022226 | 0.00022226 |   0.0 |  0.00
Modify  | 1.2981     | 1.2981     | 1.2981     |   0.0 |  1.17
Other   |            | 0.1624     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688208.0 ave      688208 max      688208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688208
Ave neighs/atom = 86.026000
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 = 273.001633022186, Press = 9.32468714851638
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58416.371   -58416.371   -58702.093   -58702.093    276.33977    276.33977    45322.463    45322.463   -133.39222   -133.39222 
   24000   -58424.355   -58424.355   -58702.922   -58702.922    269.41901    269.41901    45342.502    45342.502    -2250.082    -2250.082 
Loop time of 110.636 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.732 hours/ns, 9.039 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.95     | 108.95     | 108.95     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23159    | 0.23159    | 0.23159    |   0.0 |  0.21
Output  | 0.00022644 | 0.00022644 | 0.00022644 |   0.0 |  0.00
Modify  | 1.2959     | 1.2959     | 1.2959     |   0.0 |  1.17
Other   |            | 0.1622     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688174.0 ave      688174 max      688174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688174
Ave neighs/atom = 86.021750
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 = 273.036574861298, Press = 7.30208426285021
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58424.355   -58424.355   -58702.922   -58702.922    269.41901    269.41901    45342.502    45342.502    -2250.082    -2250.082 
   25000   -58415.639   -58415.639    -58699.64    -58699.64      274.676      274.676    45343.218    45343.218   -2097.2397   -2097.2397 
Loop time of 110.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.733 hours/ns, 9.038 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.95     | 108.95     | 108.95     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23056    | 0.23056    | 0.23056    |   0.0 |  0.21
Output  | 0.0002249  | 0.0002249  | 0.0002249  |   0.0 |  0.00
Modify  | 1.2973     | 1.2973     | 1.2973     |   0.0 |  1.17
Other   |            | 0.1622     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688180.0 ave      688180 max      688180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688180
Ave neighs/atom = 86.022500
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 = 273.060508899666, Press = 4.26058269788206
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58415.639   -58415.639    -58699.64    -58699.64      274.676      274.676    45343.218    45343.218   -2097.2397   -2097.2397 
   26000   -58426.259   -58426.259   -58701.696   -58701.696    266.39242    266.39242    45331.239    45331.239   -1200.8968   -1200.8968 
Loop time of 110.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.733 hours/ns, 9.039 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.95     | 108.95     | 108.95     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22822    | 0.22822    | 0.22822    |   0.0 |  0.21
Output  | 0.00028099 | 0.00028099 | 0.00028099 |   0.0 |  0.00
Modify  | 1.2969     | 1.2969     | 1.2969     |   0.0 |  1.17
Other   |            | 0.1628     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688184.0 ave      688184 max      688184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688184
Ave neighs/atom = 86.023000
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 = 273.050301833706, Press = 2.8832825824668
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58426.259   -58426.259   -58701.696   -58701.696    266.39242    266.39242    45331.239    45331.239   -1200.8968   -1200.8968 
   27000   -58419.715   -58419.715   -58704.366   -58704.366    275.30442    275.30442    45327.086    45327.086   -607.44562   -607.44562 
Loop time of 110.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.733 hours/ns, 9.038 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.95     | 108.95     | 108.95     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22983    | 0.22983    | 0.22983    |   0.0 |  0.21
Output  | 0.00027649 | 0.00027649 | 0.00027649 |   0.0 |  0.00
Modify  | 1.2973     | 1.2973     | 1.2973     |   0.0 |  1.17
Other   |            | 0.1623     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688170.0 ave      688170 max      688170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688170
Ave neighs/atom = 86.021250
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 = 273.002977797322, Press = 2.29962735180432
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58419.715   -58419.715   -58704.366   -58704.366    275.30442    275.30442    45327.086    45327.086   -607.44562   -607.44562 
   28000   -58424.361   -58424.361   -58705.026   -58705.026     271.4487     271.4487    45318.433    45318.433    10.864826    10.864826 
Loop time of 110.628 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.730 hours/ns, 9.039 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.94     | 108.94     | 108.94     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22957    | 0.22957    | 0.22957    |   0.0 |  0.21
Output  | 0.00022653 | 0.00022653 | 0.00022653 |   0.0 |  0.00
Modify  | 1.2964     | 1.2964     | 1.2964     |   0.0 |  1.17
Other   |            | 0.1626     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688172.0 ave      688172 max      688172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688172
Ave neighs/atom = 86.021500
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 = 273.000048849512, Press = 0.990634848961194
next a
jump SELF 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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58424.361   -58424.361   -58705.026   -58705.026     271.4487     271.4487    45318.433    45318.433    10.864826    10.864826 
   29000     -58420.3     -58420.3   -58703.271   -58703.271     273.6787     273.6787    45292.999    45292.999    2560.2684    2560.2684 
Loop time of 110.639 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.733 hours/ns, 9.038 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.95     | 108.95     | 108.95     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23117    | 0.23117    | 0.23117    |   0.0 |  0.21
Output  | 0.00022508 | 0.00022508 | 0.00022508 |   0.0 |  0.00
Modify  | 1.2957     | 1.2957     | 1.2957     |   0.0 |  1.17
Other   |            | 0.1618     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688140.0 ave      688140 max      688140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688140
Ave neighs/atom = 86.017500
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
45320.4007900393

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0