# 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 2.8510001525282864*${_u_distance}
variable latticeconst_converted equal 2.8510001525282864*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100015252829
Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002
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 (28.510002 28.510002 28.510002)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_001
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.504770342    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.504770342/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.504770342/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.504770342/(1*1*${_u_distance})
variable      V0_metal equal 23173.504770342/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.504770342*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.504770342 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_492310898779_001#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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8509.4198   -8509.4198   -8579.9993   -8579.9993       273.15       273.15    23173.505    23173.505    3253.1789    3253.1789 
    1000   -8436.4123   -8436.4123   -8505.2928   -8505.2928    266.57458    266.57458    23341.723    23341.723    1452.1717    1452.1717 
Loop time of 150.55 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.574 ns/day, 41.819 hours/ns, 6.642 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    | 150.05     | 150.05     | 150.05     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095349   | 0.095349   | 0.095349   |   0.0 |  0.06
Output  | 0.00019826 | 0.00019826 | 0.00019826 |   0.0 |  0.00
Modify  | 0.34585    | 0.34585    | 0.34585    |   0.0 |  0.23
Other   |            | 0.06068    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8436.4123   -8436.4123   -8505.2928   -8505.2928    266.57458    266.57458    23341.723    23341.723    1452.1717    1452.1717 
    2000   -8435.7178   -8435.7178   -8504.2739   -8504.2739    265.31902    265.31902    23391.334    23391.334   -1832.7747   -1832.7747 
Loop time of 153.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.564 ns/day, 42.517 hours/ns, 6.533 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.57     | 152.57     | 152.57     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094181   | 0.094181   | 0.094181   |   0.0 |  0.06
Output  | 0.00018087 | 0.00018087 | 0.00018087 |   0.0 |  0.00
Modify  | 0.33569    | 0.33569    | 0.33569    |   0.0 |  0.22
Other   |            | 0.0618     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128342.0 ave      128342 max      128342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128342
Ave neighs/atom = 64.171000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8435.7178   -8435.7178   -8504.2739   -8504.2739    265.31902    265.31902    23391.334    23391.334   -1832.7747   -1832.7747 
    3000   -8437.5191   -8437.5191   -8511.3034   -8511.3034    285.55292    285.55292    23377.447    23377.447   -1589.4611   -1589.4611 
Loop time of 159.573 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.326 hours/ns, 6.267 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.05     | 159.05     | 159.05     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098054   | 0.098054   | 0.098054   |   0.0 |  0.06
Output  | 0.00021858 | 0.00021858 | 0.00021858 |   0.0 |  0.00
Modify  | 0.36063    | 0.36063    | 0.36063    |   0.0 |  0.23
Other   |            | 0.06276    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128220.0 ave      128220 max      128220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128220
Ave neighs/atom = 64.110000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8437.5191   -8437.5191   -8511.3034   -8511.3034    285.55292    285.55292    23377.447    23377.447   -1589.4611   -1589.4611 
    4000   -8435.3336   -8435.3336   -8503.3227   -8503.3227    263.12478    263.12478    23362.575    23362.575    317.94997    317.94997 
Loop time of 151.935 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.569 ns/day, 42.204 hours/ns, 6.582 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    | 151.45     | 151.45     | 151.45     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094116   | 0.094116   | 0.094116   |   0.0 |  0.06
Output  | 0.0001873  | 0.0001873  | 0.0001873  |   0.0 |  0.00
Modify  | 0.33346    | 0.33346    | 0.33346    |   0.0 |  0.22
Other   |            | 0.06034    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128180.0 ave      128180 max      128180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128180
Ave neighs/atom = 64.090000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8435.3336   -8435.3336   -8503.3227   -8503.3227    263.12478    263.12478    23362.575    23362.575    317.94997    317.94997 
    5000   -8437.6135   -8437.6135   -8510.4485   -8510.4485    281.87913    281.87913    23353.538    23353.538    226.04103    226.04103 
Loop time of 152.165 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.568 ns/day, 42.268 hours/ns, 6.572 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    | 151.67     | 151.67     | 151.67     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093821   | 0.093821   | 0.093821   |   0.0 |  0.06
Output  | 0.00015195 | 0.00015195 | 0.00015195 |   0.0 |  0.00
Modify  | 0.33643    | 0.33643    | 0.33643    |   0.0 |  0.22
Other   |            | 0.06022    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128276.0 ave      128276 max      128276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128276
Ave neighs/atom = 64.138000
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 = 268.45993234459, Press = -185.081098173096
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8437.6135   -8437.6135   -8510.4485   -8510.4485    281.87913    281.87913    23353.538    23353.538    226.04103    226.04103 
    6000   -8435.6128   -8435.6128   -8504.6736   -8504.6736    267.27236    267.27236    23351.755    23351.755    1189.9062    1189.9062 
Loop time of 152.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.568 ns/day, 42.239 hours/ns, 6.576 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    | 151.56     | 151.56     | 151.56     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0938     | 0.0938     | 0.0938     |   0.0 |  0.06
Output  | 0.00015318 | 0.00015318 | 0.00015318 |   0.0 |  0.00
Modify  | 0.35051    | 0.35051    | 0.35051    |   0.0 |  0.23
Other   |            | 0.05996    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128182.0 ave      128182 max      128182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128182
Ave neighs/atom = 64.091000
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 = 272.236760856897, Press = -19.4291381546177
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8435.6128   -8435.6128   -8504.6736   -8504.6736    267.27236    267.27236    23351.755    23351.755    1189.9062    1189.9062 
    7000   -8438.1643   -8438.1643   -8507.9067   -8507.9067    269.91049    269.91049    23351.705    23351.705    564.22774    564.22774 
Loop time of 152.448 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.347 hours/ns, 6.560 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    | 151.94     | 151.94     | 151.94     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094496   | 0.094496   | 0.094496   |   0.0 |  0.06
Output  | 0.00015293 | 0.00015293 | 0.00015293 |   0.0 |  0.00
Modify  | 0.35233    | 0.35233    | 0.35233    |   0.0 |  0.23
Other   |            | 0.06019    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128254.0 ave      128254 max      128254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128254
Ave neighs/atom = 64.127000
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 = 271.52571580713, Press = 16.7176873725915
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8438.1643   -8438.1643   -8507.9067   -8507.9067    269.91049    269.91049    23351.705    23351.705    564.22774    564.22774 
    8000   -8436.4822   -8436.4822   -8504.7114   -8504.7114    264.05391    264.05391    23378.377    23378.377   -826.90378   -826.90378 
Loop time of 152.492 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.359 hours/ns, 6.558 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    | 151.98     | 151.98     | 151.98     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094108   | 0.094108   | 0.094108   |   0.0 |  0.06
Output  | 0.00015437 | 0.00015437 | 0.00015437 |   0.0 |  0.00
Modify  | 0.35269    | 0.35269    | 0.35269    |   0.0 |  0.23
Other   |            | 0.0605     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128212.0 ave      128212 max      128212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128212
Ave neighs/atom = 64.106000
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 = 272.023407180272, Press = 9.49495031014469
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8436.4822   -8436.4822   -8504.7114   -8504.7114    264.05391    264.05391    23378.377    23378.377   -826.90378   -826.90378 
    9000   -8433.1559   -8433.1559   -8503.5384   -8503.5384    272.38756    272.38756     23419.15     23419.15   -3371.3285   -3371.3285 
Loop time of 152.297 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.305 hours/ns, 6.566 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    | 151.79     | 151.79     | 151.79     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094869   | 0.094869   | 0.094869   |   0.0 |  0.06
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.35242    | 0.35242    | 0.35242    |   0.0 |  0.23
Other   |            | 0.06019    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128222.0 ave      128222 max      128222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128222
Ave neighs/atom = 64.111000
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 = 272.311548202157, Press = -6.97099673119572
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8433.1559   -8433.1559   -8503.5384   -8503.5384    272.38756    272.38756     23419.15     23419.15   -3371.3285   -3371.3285 
   10000   -8436.2143   -8436.2143    -8506.771    -8506.771    273.06172    273.06172    23377.738    23377.738   -983.91926   -983.91926 
Loop time of 152.12 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.568 ns/day, 42.255 hours/ns, 6.574 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    | 151.61     | 151.61     | 151.61     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094904   | 0.094904   | 0.094904   |   0.0 |  0.06
Output  | 0.000153   | 0.000153   | 0.000153   |   0.0 |  0.00
Modify  | 0.35109    | 0.35109    | 0.35109    |   0.0 |  0.23
Other   |            | 0.05991    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128200.0 ave      128200 max      128200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128200
Ave neighs/atom = 64.100000
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 = 272.885253302518, Press = -15.4402965221286
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8436.2143   -8436.2143    -8506.771    -8506.771    273.06172    273.06172    23377.738    23377.738   -983.91926   -983.91926 
   11000   -8435.6785   -8435.6785   -8506.7134   -8506.7134    274.91268    274.91268    23357.081    23357.081    534.60821    534.60821 
Loop time of 152.417 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.338 hours/ns, 6.561 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    | 151.91     | 151.91     | 151.91     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094679   | 0.094679   | 0.094679   |   0.0 |  0.06
Output  | 0.00015211 | 0.00015211 | 0.00015211 |   0.0 |  0.00
Modify  | 0.35166    | 0.35166    | 0.35166    |   0.0 |  0.23
Other   |            | 0.06021    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128230.0 ave      128230 max      128230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128230
Ave neighs/atom = 64.115000
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 = 272.810522541775, Press = -4.74900434465266
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8435.6785   -8435.6785   -8506.7134   -8506.7134    274.91268    274.91268    23357.081    23357.081    534.60821    534.60821 
   12000   -8437.1271   -8437.1271   -8506.8334   -8506.8334    269.77072    269.77072    23343.561    23343.561    1262.9597    1262.9597 
Loop time of 152.288 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.302 hours/ns, 6.567 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    | 151.78     | 151.78     | 151.78     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094869   | 0.094869   | 0.094869   |   0.0 |  0.06
Output  | 0.00015214 | 0.00015214 | 0.00015214 |   0.0 |  0.00
Modify  | 0.35204    | 0.35204    | 0.35204    |   0.0 |  0.23
Other   |            | 0.06011    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128272.0 ave      128272 max      128272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128272
Ave neighs/atom = 64.136000
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 = 272.913055202337, Press = -1.46592208625354
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8437.1271   -8437.1271   -8506.8334   -8506.8334    269.77072    269.77072    23343.561    23343.561    1262.9597    1262.9597 
   13000   -8434.7363   -8434.7363   -8505.1161   -8505.1161    272.37732    272.37732    23344.501    23344.501    1546.5517    1546.5517 
Loop time of 152.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.337 hours/ns, 6.561 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    | 151.91     | 151.91     | 151.91     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093875   | 0.093875   | 0.093875   |   0.0 |  0.06
Output  | 0.00015086 | 0.00015086 | 0.00015086 |   0.0 |  0.00
Modify  | 0.35417    | 0.35417    | 0.35417    |   0.0 |  0.23
Other   |            | 0.0603     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128220.0 ave      128220 max      128220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128220
Ave neighs/atom = 64.110000
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 = 272.958265865958, Press = 2.71630076855657
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8434.7363   -8434.7363   -8505.1161   -8505.1161    272.37732    272.37732    23344.501    23344.501    1546.5517    1546.5517 
   14000   -8434.7074   -8434.7074   -8506.4276   -8506.4276    277.56449    277.56449    23379.388    23379.388   -1163.0485   -1163.0485 
Loop time of 152.754 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.566 ns/day, 42.432 hours/ns, 6.546 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    | 152.25     | 152.25     | 152.25     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095358   | 0.095358   | 0.095358   |   0.0 |  0.06
Output  | 0.00015308 | 0.00015308 | 0.00015308 |   0.0 |  0.00
Modify  | 0.35312    | 0.35312    | 0.35312    |   0.0 |  0.23
Other   |            | 0.05964    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128280.0 ave      128280 max      128280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128280
Ave neighs/atom = 64.140000
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 = 273.08019974927, Press = 6.44457726895491
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8434.7074   -8434.7074   -8506.4276   -8506.4276    277.56449    277.56449    23379.388    23379.388   -1163.0485   -1163.0485 
   15000   -8438.5248   -8438.5248   -8506.0721   -8506.0721    261.41525    261.41525    23412.353    23412.353   -3576.0811   -3576.0811 
Loop time of 152.942 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.565 ns/day, 42.484 hours/ns, 6.538 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    | 152.43     | 152.43     | 152.43     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0959     | 0.0959     | 0.0959     |   0.0 |  0.06
Output  | 0.00018912 | 0.00018912 | 0.00018912 |   0.0 |  0.00
Modify  | 0.3552     | 0.3552     | 0.3552     |   0.0 |  0.23
Other   |            | 0.05968    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128300.0 ave      128300 max      128300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128300
Ave neighs/atom = 64.150000
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 = 273.222100086148, Press = 1.11343650236864
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8438.5248   -8438.5248   -8506.0721   -8506.0721    261.41525    261.41525    23412.353    23412.353   -3576.0811   -3576.0811 
   16000   -8435.3171   -8435.3171   -8506.3128   -8506.3128    274.76069    274.76069    23390.126    23390.126   -1807.8402   -1807.8402 
Loop time of 153.219 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.564 ns/day, 42.561 hours/ns, 6.527 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    | 152.71     | 152.71     | 152.71     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095138   | 0.095138   | 0.095138   |   0.0 |  0.06
Output  | 0.00015202 | 0.00015202 | 0.00015202 |   0.0 |  0.00
Modify  | 0.35484    | 0.35484    | 0.35484    |   0.0 |  0.23
Other   |            | 0.05866    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128210.0 ave      128210 max      128210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128210
Ave neighs/atom = 64.105000
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 = 273.194569064829, Press = -6.71683800785949
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8435.3171   -8435.3171   -8506.3128   -8506.3128    274.76069    274.76069    23390.126    23390.126   -1807.8402   -1807.8402 
   17000   -8436.3523   -8436.3523   -8507.9918   -8507.9918     277.2521     277.2521    23356.224    23356.224    222.31137    222.31137 
Loop time of 152.444 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.346 hours/ns, 6.560 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    | 151.94     | 151.94     | 151.94     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094836   | 0.094836   | 0.094836   |   0.0 |  0.06
Output  | 0.00015052 | 0.00015052 | 0.00015052 |   0.0 |  0.00
Modify  | 0.35267    | 0.35267    | 0.35267    |   0.0 |  0.23
Other   |            | 0.05927    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128232.0 ave      128232 max      128232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128232
Ave neighs/atom = 64.116000
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 = 273.390601670766, Press = -5.81792418999589
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8436.3523   -8436.3523   -8507.9918   -8507.9918     277.2521     277.2521    23356.224    23356.224    222.31137    222.31137 
   18000   -8432.6754   -8432.6754   -8505.7843   -8505.7843    282.93885    282.93885    23340.572    23340.572    1753.1115    1753.1115 
Loop time of 153.377 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.563 ns/day, 42.605 hours/ns, 6.520 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    | 152.87     | 152.87     | 152.87     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094261   | 0.094261   | 0.094261   |   0.0 |  0.06
Output  | 0.00015385 | 0.00015385 | 0.00015385 |   0.0 |  0.00
Modify  | 0.35436    | 0.35436    | 0.35436    |   0.0 |  0.23
Other   |            | 0.06104    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128230.0 ave      128230 max      128230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128230
Ave neighs/atom = 64.115000
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 = 273.425766463149, Press = -0.851224949809571
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8432.6754   -8432.6754   -8505.7843   -8505.7843    282.93885    282.93885    23340.572    23340.572    1753.1115    1753.1115 
   19000   -8437.8194   -8437.8194    -8508.629    -8508.629    274.04029    274.04029    23344.459    23344.459    1022.3011    1022.3011 
Loop time of 152.37 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.567 ns/day, 42.325 hours/ns, 6.563 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    | 151.86     | 151.86     | 151.86     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094492   | 0.094492   | 0.094492   |   0.0 |  0.06
Output  | 0.00015668 | 0.00015668 | 0.00015668 |   0.0 |  0.00
Modify  | 0.35283    | 0.35283    | 0.35283    |   0.0 |  0.23
Other   |            | 0.06052    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128288.0 ave      128288 max      128288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128288
Ave neighs/atom = 64.144000
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 = 273.591905620967, Press = 1.16292960875663
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8437.8194   -8437.8194    -8508.629    -8508.629    274.04029    274.04029    23344.459    23344.459    1022.3011    1022.3011 
   20000    -8434.718    -8434.718   -8504.8303   -8504.8303    271.34176    271.34176    23366.404    23366.404    37.883373    37.883373 
Loop time of 152.837 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.565 ns/day, 42.455 hours/ns, 6.543 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    | 152.33     | 152.33     | 152.33     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09476    | 0.09476    | 0.09476    |   0.0 |  0.06
Output  | 0.00018774 | 0.00018774 | 0.00018774 |   0.0 |  0.00
Modify  | 0.35342    | 0.35342    | 0.35342    |   0.0 |  0.23
Other   |            | 0.06067    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128262.0 ave      128262 max      128262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128262
Ave neighs/atom = 64.131000
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 = 273.55695158816, Press = 0.866041329448341
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -8434.718    -8434.718   -8504.8303   -8504.8303    271.34176    271.34176    23366.404    23366.404    37.883373    37.883373 
   21000    -8436.169    -8436.169   -8506.3258   -8506.3258    271.51406    271.51406    23366.149    23366.149   -335.33099   -335.33099 
Loop time of 152.857 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.565 ns/day, 42.460 hours/ns, 6.542 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    | 152.35     | 152.35     | 152.35     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095195   | 0.095195   | 0.095195   |   0.0 |  0.06
Output  | 0.00015462 | 0.00015462 | 0.00015462 |   0.0 |  0.00
Modify  | 0.354      | 0.354      | 0.354      |   0.0 |  0.23
Other   |            | 0.06033    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128240.0 ave      128240 max      128240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128240
Ave neighs/atom = 64.120000
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 = 273.542831289906, Press = -1.02848326124721
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8436.169    -8436.169   -8506.3258   -8506.3258    271.51406    271.51406    23366.149    23366.149   -335.33099   -335.33099 
   22000   -8434.6797   -8434.6797   -8504.8325   -8504.8325    271.49864    271.49864    23366.015    23366.015    55.009809    55.009809 
Loop time of 152.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.566 ns/day, 42.369 hours/ns, 6.556 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    | 152.01     | 152.01     | 152.01     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094813   | 0.094813   | 0.094813   |   0.0 |  0.06
Output  | 0.00019084 | 0.00019084 | 0.00019084 |   0.0 |  0.00
Modify  | 0.35573    | 0.35573    | 0.35573    |   0.0 |  0.23
Other   |            | 0.06098    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128218.0 ave      128218 max      128218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128218
Ave neighs/atom = 64.109000
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 = 273.518986217806, Press = -0.702557368056078
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8434.6797   -8434.6797   -8504.8325   -8504.8325    271.49864    271.49864    23366.015    23366.015    55.009809    55.009809 
   23000   -8438.1155   -8438.1155   -8507.8494   -8507.8494    269.87766    269.87766    23366.275    23366.275   -426.58431   -426.58431 
Loop time of 151.601 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.570 ns/day, 42.111 hours/ns, 6.596 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    | 151.1      | 151.1      | 151.1      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093603   | 0.093603   | 0.093603   |   0.0 |  0.06
Output  | 0.00015353 | 0.00015353 | 0.00015353 |   0.0 |  0.00
Modify  | 0.35086    | 0.35086    | 0.35086    |   0.0 |  0.23
Other   |            | 0.06066    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128272.0 ave      128272 max      128272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128272
Ave neighs/atom = 64.136000
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 = 273.423465345123, Press = -0.715035071140711
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8438.1155   -8438.1155   -8507.8494   -8507.8494    269.87766    269.87766    23366.275    23366.275   -426.58431   -426.58431 
   24000   -8436.3567   -8436.3567   -8507.6253   -8507.6253    275.81685    275.81685    23370.327    23370.327   -644.31384   -644.31384 
Loop time of 151.455 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.570 ns/day, 42.071 hours/ns, 6.603 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    | 150.95     | 150.95     | 150.95     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093371   | 0.093371   | 0.093371   |   0.0 |  0.06
Output  | 0.00015273 | 0.00015273 | 0.00015273 |   0.0 |  0.00
Modify  | 0.35014    | 0.35014    | 0.35014    |   0.0 |  0.23
Other   |            | 0.06025    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128216.0 ave      128216 max      128216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128216
Ave neighs/atom = 64.108000
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 = 273.340869599329, Press = -3.20234779524903
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8436.3567   -8436.3567   -8507.6253   -8507.6253    275.81685    275.81685    23370.327    23370.327   -644.31384   -644.31384 
   25000   -8437.4007   -8437.4007   -8507.0192   -8507.0192    269.43079    269.43079    23336.853    23336.853    1664.0671    1664.0671 
Loop time of 151.297 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.571 ns/day, 42.027 hours/ns, 6.610 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    | 150.79     | 150.79     | 150.79     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093758   | 0.093758   | 0.093758   |   0.0 |  0.06
Output  | 0.00018439 | 0.00018439 | 0.00018439 |   0.0 |  0.00
Modify  | 0.3507     | 0.3507     | 0.3507     |   0.0 |  0.23
Other   |            | 0.05948    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128174.0 ave      128174 max      128174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128174
Ave neighs/atom = 64.087000
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 = 273.238509419512, Press = -2.94205489453208
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8437.4007   -8437.4007   -8507.0192   -8507.0192    269.43079    269.43079    23336.853    23336.853    1664.0671    1664.0671 
   26000   -8437.7638   -8437.7638   -8507.1561   -8507.1561     268.5554     268.5554    23314.547    23314.547    3256.6651    3256.6651 
Loop time of 151.974 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.569 ns/day, 42.215 hours/ns, 6.580 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    | 151.47     | 151.47     | 151.47     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093816   | 0.093816   | 0.093816   |   0.0 |  0.06
Output  | 0.00015329 | 0.00015329 | 0.00015329 |   0.0 |  0.00
Modify  | 0.35121    | 0.35121    | 0.35121    |   0.0 |  0.23
Other   |            | 0.06002    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128258.0 ave      128258 max      128258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128258
Ave neighs/atom = 64.129000
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 = 273.200831225726, Press = 0.244315823121903
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8437.7638   -8437.7638   -8507.1561   -8507.1561     268.5554     268.5554    23314.547    23314.547    3256.6651    3256.6651 
   27000   -8436.6307   -8436.6307   -8505.9662   -8505.9662    268.33576    268.33576    23347.454    23347.454    1076.0597    1076.0597 
Loop time of 151.667 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.570 ns/day, 42.130 hours/ns, 6.593 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    | 151.16     | 151.16     | 151.16     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094368   | 0.094368   | 0.094368   |   0.0 |  0.06
Output  | 0.00015084 | 0.00015084 | 0.00015084 |   0.0 |  0.00
Modify  | 0.35117    | 0.35117    | 0.35117    |   0.0 |  0.23
Other   |            | 0.0603     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128242.0 ave      128242 max      128242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128242
Ave neighs/atom = 64.121000
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 = 273.088611466569, Press = 2.57196491798269
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8436.6307   -8436.6307   -8505.9662   -8505.9662    268.33576    268.33576    23347.454    23347.454    1076.0597    1076.0597 
   28000   -8435.3731   -8435.3731   -8507.9192   -8507.9192    280.76094    280.76094    23372.021    23372.021   -745.53078   -745.53078 
Loop time of 152.078 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.568 ns/day, 42.244 hours/ns, 6.576 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    | 151.57     | 151.57     | 151.57     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094243   | 0.094243   | 0.094243   |   0.0 |  0.06
Output  | 0.00015832 | 0.00015832 | 0.00015832 |   0.0 |  0.00
Modify  | 0.35043    | 0.35043    | 0.35043    |   0.0 |  0.23
Other   |            | 0.05993    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128248.0 ave      128248 max      128248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128248
Ave neighs/atom = 64.124000
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
23362.2272300176

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0