# 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 4.989170035719873*${_u_distance}
variable latticeconst_converted equal 4.989170035719873*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.98917003571987
Lattice spacing in x,y,z = 4.9891700 4.9891700 4.9891700
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 (49.891700 49.891700 49.891700)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.891700 49.891700 49.891700)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 124189.510730659    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*1*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 124189.510730659*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 124189.510730659 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_961101070310_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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7993.6475   -7993.6475   -8165.8565   -8165.8565       333.15       333.15    124189.51    124189.51     1481.118     1481.118 
    1000   -7784.4923   -7784.4923   -7958.1045   -7958.1045    335.86459    335.86459    124630.18    124630.18   -891.14002   -891.14002 
Loop time of 132.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.750 hours/ns, 7.559 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    | 131.29     | 131.29     | 131.29     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20316    | 0.20316    | 0.20316    |   0.0 |  0.15
Output  | 0.00022149 | 0.00022149 | 0.00022149 |   0.0 |  0.00
Modify  | 0.69942    | 0.69942    | 0.69942    |   0.0 |  0.53
Other   |            | 0.1062     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7784.4923   -7784.4923   -7958.1045   -7958.1045    335.86459    335.86459    124630.18    124630.18   -891.14002   -891.14002 
    2000    -7795.014    -7795.014   -7969.0333   -7969.0333    336.65222    336.65222     124348.7     124348.7   -501.31206   -501.31206 
Loop time of 140.647 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.069 hours/ns, 7.110 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    | 139.16     | 139.16     | 139.16     |   0.0 | 98.94
Neigh   | 0.48077    | 0.48077    | 0.48077    |   0.0 |  0.34
Comm    | 0.2101     | 0.2101     | 0.2101     |   0.0 |  0.15
Output  | 0.0002563  | 0.0002563  | 0.0002563  |   0.0 |  0.00
Modify  | 0.68934    | 0.68934    | 0.68934    |   0.0 |  0.49
Other   |            | 0.1062     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8309.00 ave        8309 max        8309 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:      942512.0 ave      942512 max      942512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942512
Ave neighs/atom = 235.62800
Neighbor list builds = 4
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -7795.014    -7795.014   -7969.0333   -7969.0333    336.65222    336.65222     124348.7     124348.7   -501.31206   -501.31206 
    3000   -7793.1387   -7793.1387   -7968.2424   -7968.2424    338.74996    338.74996    124309.86    124309.86   -170.73649   -170.73649 
Loop time of 143.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.601 ns/day, 39.901 hours/ns, 6.962 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    | 142.25     | 142.25     | 142.25     |   0.0 | 99.03
Neigh   | 0.37088    | 0.37088    | 0.37088    |   0.0 |  0.26
Comm    | 0.214      | 0.214      | 0.214      |   0.0 |  0.15
Output  | 0.00021224 | 0.00021224 | 0.00021224 |   0.0 |  0.00
Modify  | 0.70447    | 0.70447    | 0.70447    |   0.0 |  0.49
Other   |            | 0.1069     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8360.00 ave        8360 max        8360 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:      940980.0 ave      940980 max      940980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940980
Ave neighs/atom = 235.24500
Neighbor list builds = 3
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7793.1387   -7793.1387   -7968.2424   -7968.2424    338.74996    338.74996    124309.86    124309.86   -170.73649   -170.73649 
    4000   -7801.6679   -7801.6679   -7975.8088   -7975.8088    336.88746    336.88746    124121.99    124121.99    67.769378    67.769378 
Loop time of 144.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.101 hours/ns, 6.927 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    | 142.83     | 142.83     | 142.83     |   0.0 | 98.93
Neigh   | 0.51883    | 0.51883    | 0.51883    |   0.0 |  0.36
Comm    | 0.21429    | 0.21429    | 0.21429    |   0.0 |  0.15
Output  | 0.0002171  | 0.0002171  | 0.0002171  |   0.0 |  0.00
Modify  | 0.69896    | 0.69896    | 0.69896    |   0.0 |  0.48
Other   |            | 0.1058     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8268.00 ave        8268 max        8268 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:      940858.0 ave      940858 max      940858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940858
Ave neighs/atom = 235.21450
Neighbor list builds = 4
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7801.6679   -7801.6679   -7975.8088   -7975.8088    336.88746    336.88746    124121.99    124121.99    67.769378    67.769378 
    5000    -7804.684    -7804.684   -7976.5305   -7976.5305    332.44875    332.44875    124272.39    124272.39    -544.9577    -544.9577 
Loop time of 142.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.567 hours/ns, 7.020 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    | 141.07     | 141.07     | 141.07     |   0.0 | 99.04
Neigh   | 0.35892    | 0.35892    | 0.35892    |   0.0 |  0.25
Comm    | 0.21199    | 0.21199    | 0.21199    |   0.0 |  0.15
Output  | 0.0001769  | 0.0001769  | 0.0001769  |   0.0 |  0.00
Modify  | 0.69775    | 0.69775    | 0.69775    |   0.0 |  0.49
Other   |            | 0.1049     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8290.00 ave        8290 max        8290 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:      942092.0 ave      942092 max      942092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942092
Ave neighs/atom = 235.52300
Neighbor list builds = 3
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 = 329.369957147585, Press = -137.953572542936
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -7804.684    -7804.684   -7976.5305   -7976.5305    332.44875    332.44875    124272.39    124272.39    -544.9577    -544.9577 
    6000   -7803.7672   -7803.7672   -7979.2347   -7979.2347    339.45368    339.45368    124246.94    124246.94   -564.54241   -564.54241 
Loop time of 144.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.147 hours/ns, 6.919 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    | 143.1      | 143.1      | 143.1      |   0.0 | 99.01
Neigh   | 0.37219    | 0.37219    | 0.37219    |   0.0 |  0.26
Comm    | 0.21547    | 0.21547    | 0.21547    |   0.0 |  0.15
Output  | 0.00017587 | 0.00017587 | 0.00017587 |   0.0 |  0.00
Modify  | 0.73192    | 0.73192    | 0.73192    |   0.0 |  0.51
Other   |            | 0.1069     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8278.00 ave        8278 max        8278 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:      940288.0 ave      940288 max      940288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940288
Ave neighs/atom = 235.07200
Neighbor list builds = 3
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 = 332.734237036191, Press = -17.7546028054657
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7803.7672   -7803.7672   -7979.2347   -7979.2347    339.45368    339.45368    124246.94    124246.94   -564.54241   -564.54241 
    7000   -7800.8062   -7800.8062   -7973.2025   -7973.2025    333.51228    333.51228    124298.96    124298.96   -401.46789   -401.46789 
Loop time of 141.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.257 hours/ns, 7.076 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    | 139.82     | 139.82     | 139.82     |   0.0 | 98.93
Neigh   | 0.47783    | 0.47783    | 0.47783    |   0.0 |  0.34
Comm    | 0.21177    | 0.21177    | 0.21177    |   0.0 |  0.15
Output  | 0.00022237 | 0.00022237 | 0.00022237 |   0.0 |  0.00
Modify  | 0.71435    | 0.71435    | 0.71435    |   0.0 |  0.51
Other   |            | 0.1052     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8330.00 ave        8330 max        8330 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:      941338.0 ave      941338 max      941338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941338
Ave neighs/atom = 235.33450
Neighbor list builds = 4
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 = 333.09988892633, Press = -6.55018807275775
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7800.8062   -7800.8062   -7973.2025   -7973.2025    333.51228    333.51228    124298.96    124298.96   -401.46789   -401.46789 
    8000   -7804.8424   -7804.8424   -7980.3842   -7980.3842    339.59753    339.59753    124091.16    124091.16    72.502849    72.502849 
Loop time of 141.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.234 hours/ns, 7.080 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    | 139.72     | 139.72     | 139.72     |   0.0 | 98.92
Neigh   | 0.48476    | 0.48476    | 0.48476    |   0.0 |  0.34
Comm    | 0.21381    | 0.21381    | 0.21381    |   0.0 |  0.15
Output  | 0.00018044 | 0.00018044 | 0.00018044 |   0.0 |  0.00
Modify  | 0.71694    | 0.71694    | 0.71694    |   0.0 |  0.51
Other   |            | 0.1057     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      939950.0 ave      939950 max      939950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939950
Ave neighs/atom = 234.98750
Neighbor list builds = 4
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 = 333.069074545287, Press = -8.65346403129158
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7804.8424   -7804.8424   -7980.3842   -7980.3842    339.59753    339.59753    124091.16    124091.16    72.502849    72.502849 
    9000   -7806.9285   -7806.9285   -7978.2825   -7978.2825    331.49592    331.49592    124008.29    124008.29    401.18949    401.18949 
Loop time of 137.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.319 hours/ns, 7.249 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    | 136.57     | 136.57     | 136.57     |   0.0 | 99.00
Neigh   | 0.35926    | 0.35926    | 0.35926    |   0.0 |  0.26
Comm    | 0.20835    | 0.20835    | 0.20835    |   0.0 |  0.15
Output  | 0.0001786  | 0.0001786  | 0.0001786  |   0.0 |  0.00
Modify  | 0.7074     | 0.7074     | 0.7074     |   0.0 |  0.51
Other   |            | 0.1066     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8325.00 ave        8325 max        8325 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:      940838.0 ave      940838 max      940838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940838
Ave neighs/atom = 235.20950
Neighbor list builds = 3
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 = 333.226841666663, Press = -4.93108936438959
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7806.9285   -7806.9285   -7978.2825   -7978.2825    331.49592    331.49592    124008.29    124008.29    401.18949    401.18949 
   10000   -7802.7469   -7802.7469   -7974.9015   -7974.9015    333.04477    333.04477    124027.59    124027.59    508.47843    508.47843 
Loop time of 139.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.883 hours/ns, 7.144 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    | 138.59     | 138.59     | 138.59     |   0.0 | 99.01
Neigh   | 0.36102    | 0.36102    | 0.36102    |   0.0 |  0.26
Comm    | 0.21003    | 0.21003    | 0.21003    |   0.0 |  0.15
Output  | 0.00017624 | 0.00017624 | 0.00017624 |   0.0 |  0.00
Modify  | 0.7123     | 0.7123     | 0.7123     |   0.0 |  0.51
Other   |            | 0.1047     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8303.00 ave        8303 max        8303 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:      940570.0 ave      940570 max      940570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940570
Ave neighs/atom = 235.14250
Neighbor list builds = 3
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 = 333.253458717677, Press = -3.4120234856484
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7802.7469   -7802.7469   -7974.9015   -7974.9015    333.04477    333.04477    124027.59    124027.59    508.47843    508.47843 
   11000   -7806.5193   -7806.5193   -7975.9549   -7975.9549    327.78451    327.78451    124110.32    124110.32    107.67036    107.67036 
Loop time of 141.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.176 hours/ns, 7.090 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    | 139.53     | 139.53     | 139.53     |   0.0 | 98.93
Neigh   | 0.47852    | 0.47852    | 0.47852    |   0.0 |  0.34
Comm    | 0.21194    | 0.21194    | 0.21194    |   0.0 |  0.15
Output  | 0.00018155 | 0.00018155 | 0.00018155 |   0.0 |  0.00
Modify  | 0.71323    | 0.71323    | 0.71323    |   0.0 |  0.51
Other   |            | 0.1049     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8308.00 ave        8308 max        8308 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:      941784.0 ave      941784 max      941784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941784
Ave neighs/atom = 235.44600
Neighbor list builds = 4
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 = 333.478922387391, Press = 0.898465026507613
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7806.5193   -7806.5193   -7975.9549   -7975.9549    327.78451    327.78451    124110.32    124110.32    107.67036    107.67036 
   12000   -7804.3237   -7804.3237   -7977.5585   -7977.5585    335.13432    335.13432    124095.22    124095.22    158.89713    158.89713 
Loop time of 142.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.593 hours/ns, 7.016 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    | 141        | 141        | 141        |   0.0 | 98.92
Neigh   | 0.49549    | 0.49549    | 0.49549    |   0.0 |  0.35
Comm    | 0.21272    | 0.21272    | 0.21272    |   0.0 |  0.15
Output  | 0.00017778 | 0.00017778 | 0.00017778 |   0.0 |  0.00
Modify  | 0.72098    | 0.72098    | 0.72098    |   0.0 |  0.51
Other   |            | 0.1048     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8331.00 ave        8331 max        8331 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:      941130.0 ave      941130 max      941130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941130
Ave neighs/atom = 235.28250
Neighbor list builds = 4
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 = 333.52486604602, Press = -1.36951382205071
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7804.3237   -7804.3237   -7977.5585   -7977.5585    335.13432    335.13432    124095.22    124095.22    158.89713    158.89713 
   13000   -7809.9766   -7809.9766   -7981.6244   -7981.6244    332.06437    332.06437    124133.94    124133.94   -266.69639   -266.69639 
Loop time of 146.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.706 hours/ns, 6.824 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    | 145.1      | 145.1      | 145.1      |   0.0 | 99.02
Neigh   | 0.37562    | 0.37562    | 0.37562    |   0.0 |  0.26
Comm    | 0.21604    | 0.21604    | 0.21604    |   0.0 |  0.15
Output  | 0.00017568 | 0.00017568 | 0.00017568 |   0.0 |  0.00
Modify  | 0.73891    | 0.73891    | 0.73891    |   0.0 |  0.50
Other   |            | 0.1065     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8280.00 ave        8280 max        8280 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:      940946.0 ave      940946 max      940946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940946
Ave neighs/atom = 235.23650
Neighbor list builds = 3
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 = 333.41274111278, Press = 2.06244606229002
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7809.9766   -7809.9766   -7981.6244   -7981.6244    332.06437    332.06437    124133.94    124133.94   -266.69639   -266.69639 
   14000   -7800.0641   -7800.0641   -7976.3872   -7976.3872    341.10887    341.10887    124168.49    124168.49   -128.33328   -128.33328 
Loop time of 137.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.083 hours/ns, 7.294 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    | 135.72     | 135.72     | 135.72     |   0.0 | 98.99
Neigh   | 0.36017    | 0.36017    | 0.36017    |   0.0 |  0.26
Comm    | 0.20898    | 0.20898    | 0.20898    |   0.0 |  0.15
Output  | 0.00021979 | 0.00021979 | 0.00021979 |   0.0 |  0.00
Modify  | 0.70515    | 0.70515    | 0.70515    |   0.0 |  0.51
Other   |            | 0.1062     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8302.00 ave        8302 max        8302 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:      941956.0 ave      941956 max      941956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941956
Ave neighs/atom = 235.48900
Neighbor list builds = 3
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
124138.679986694

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0