# 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 = 0.006 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 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_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   -8024.6622   -8024.6622   -8165.8565   -8165.8565       273.15       273.15    124189.51    124189.51    1214.3698    1214.3698 
    1000   -7857.2232   -7857.2232   -7998.4574   -7998.4574    273.22721    273.22721    123745.77    123745.77   -33.099652   -33.099652 
Loop time of 123.392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.276 hours/ns, 8.104 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    | 122.42     | 122.42     | 122.42     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19735    | 0.19735    | 0.19735    |   0.0 |  0.16
Output  | 0.00026305 | 0.00026305 | 0.00026305 |   0.0 |  0.00
Modify  | 0.67147    | 0.67147    | 0.67147    |   0.0 |  0.54
Other   |            | 0.1028     |            |       |  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   -7857.2232   -7857.2232   -7998.4574   -7998.4574    273.22721    273.22721    123745.77    123745.77   -33.099652   -33.099652 
    2000   -7864.3825   -7864.3825   -8008.6613   -8008.6613    279.11726    279.11726    123538.39    123538.39    236.71602    236.71602 
Loop time of 142.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.493 hours/ns, 7.034 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    | 140.8      | 140.8      | 140.8      |   0.0 | 99.03
Neigh   | 0.36291    | 0.36291    | 0.36291    |   0.0 |  0.26
Comm    | 0.21115    | 0.21115    | 0.21115    |   0.0 |  0.15
Output  | 0.00025846 | 0.00025846 | 0.00025846 |   0.0 |  0.00
Modify  | 0.69464    | 0.69464    | 0.69464    |   0.0 |  0.49
Other   |            | 0.1034     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8281.00 ave        8281 max        8281 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:      944392.0 ave      944392 max      944392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944392
Ave neighs/atom = 236.09800
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 
    2000   -7864.3825   -7864.3825   -8008.6613   -8008.6613    279.11726    279.11726    123538.39    123538.39    236.71602    236.71602 
    3000   -7867.2233   -7867.2233     -8011.45     -8011.45    279.01645    279.01645    123670.83    123670.83   -312.15124   -312.15124 
Loop time of 142.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.711 hours/ns, 6.995 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    | 141.69     | 141.69     | 141.69     |   0.0 | 99.11
Neigh   | 0.25598    | 0.25598    | 0.25598    |   0.0 |  0.18
Comm    | 0.21102    | 0.21102    | 0.21102    |   0.0 |  0.15
Output  | 0.00021046 | 0.00021046 | 0.00021046 |   0.0 |  0.00
Modify  | 0.70248    | 0.70248    | 0.70248    |   0.0 |  0.49
Other   |            | 0.1051     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8332.00 ave        8332 max        8332 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:      943822.0 ave      943822 max      943822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943822
Ave neighs/atom = 235.95550
Neighbor list builds = 2
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   -7867.2233   -7867.2233     -8011.45     -8011.45    279.01645    279.01645    123670.83    123670.83   -312.15124   -312.15124 
    4000   -7876.5924   -7876.5924   -8013.0302   -8013.0302    263.94814    263.94814    123467.89    123467.89    267.62792    267.62792 
Loop time of 143.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.812 hours/ns, 6.977 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    | 141.94     | 141.94     | 141.94     |   0.0 | 99.04
Neigh   | 0.37032    | 0.37032    | 0.37032    |   0.0 |  0.26
Comm    | 0.21159    | 0.21159    | 0.21159    |   0.0 |  0.15
Output  | 0.00021417 | 0.00021417 | 0.00021417 |   0.0 |  0.00
Modify  | 0.69406    | 0.69406    | 0.69406    |   0.0 |  0.48
Other   |            | 0.1032     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8257.00 ave        8257 max        8257 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:      944434.0 ave      944434 max      944434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944434
Ave neighs/atom = 236.10850
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) = 7.005 | 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 
    4000   -7876.5924   -7876.5924   -8013.0302   -8013.0302    263.94814    263.94814    123467.89    123467.89    267.62792    267.62792 
    5000   -7873.2466   -7873.2466   -8015.6583   -8015.6583    275.50508    275.50508    123568.04    123568.04    -219.4005    -219.4005 
Loop time of 138.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.389 hours/ns, 7.236 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    | 136.83     | 136.83     | 136.83     |   0.0 | 99.01
Neigh   | 0.37806    | 0.37806    | 0.37806    |   0.0 |  0.27
Comm    | 0.20896    | 0.20896    | 0.20896    |   0.0 |  0.15
Output  | 0.00017747 | 0.00017747 | 0.00017747 |   0.0 |  0.00
Modify  | 0.68075    | 0.68075    | 0.68075    |   0.0 |  0.49
Other   |            | 0.1035     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8256.00 ave        8256 max        8256 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:      943738.0 ave      943738 max      943738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943738
Ave neighs/atom = 235.93450
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 = 276.578753276002, Press = -15.615367317576
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 
    5000   -7873.2466   -7873.2466   -8015.6583   -8015.6583    275.50508    275.50508    123568.04    123568.04    -219.4005    -219.4005 
    6000   -7874.5158   -7874.5158   -8014.0875   -8014.0875    270.01101    270.01101    123566.15    123566.15   -115.61128   -115.61128 
Loop time of 141.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.282 hours/ns, 7.071 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    | 140.15     | 140.15     | 140.15     |   0.0 | 99.10
Neigh   | 0.24343    | 0.24343    | 0.24343    |   0.0 |  0.17
Comm    | 0.20854    | 0.20854    | 0.20854    |   0.0 |  0.15
Output  | 0.0001781  | 0.0001781  | 0.0001781  |   0.0 |  0.00
Modify  | 0.71401    | 0.71401    | 0.71401    |   0.0 |  0.50
Other   |            | 0.1032     |            |       |  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:      944016.0 ave      944016 max      944016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944016
Ave neighs/atom = 236.00400
Neighbor list builds = 2
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 = 273.05285186179, Press = 8.1486986099871
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 
    6000   -7874.5158   -7874.5158   -8014.0875   -8014.0875    270.01101    270.01101    123566.15    123566.15   -115.61128   -115.61128 
    7000   -7872.3654   -7872.3654    -8013.518    -8013.518    273.06935    273.06935    123514.81    123514.81    135.04172    135.04172 
Loop time of 140.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.022 hours/ns, 7.118 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    | 139.2      | 139.2      | 139.2      |   0.0 | 99.09
Neigh   | 0.25359    | 0.25359    | 0.25359    |   0.0 |  0.18
Comm    | 0.20796    | 0.20796    | 0.20796    |   0.0 |  0.15
Output  | 0.00030773 | 0.00030773 | 0.00030773 |   0.0 |  0.00
Modify  | 0.71263    | 0.71263    | 0.71263    |   0.0 |  0.51
Other   |            | 0.1044     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8285.00 ave        8285 max        8285 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:      944376.0 ave      944376 max      944376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944376
Ave neighs/atom = 236.09400
Neighbor list builds = 2
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 = 273.203840262548, Press = 4.44276265742997
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 
    7000   -7872.3654   -7872.3654    -8013.518    -8013.518    273.06935    273.06935    123514.81    123514.81    135.04172    135.04172 
    8000   -7873.9809   -7873.9809   -8013.0564   -8013.0564    269.05098    269.05098    123551.81    123551.81   -49.773581   -49.773581 
Loop time of 141.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.326 hours/ns, 7.063 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    | 140.17     | 140.17     | 140.17     |   0.0 | 99.01
Neigh   | 0.3775     | 0.3775     | 0.3775     |   0.0 |  0.27
Comm    | 0.21075    | 0.21075    | 0.21075    |   0.0 |  0.15
Output  | 0.0002278  | 0.0002278  | 0.0002278  |   0.0 |  0.00
Modify  | 0.71317    | 0.71317    | 0.71317    |   0.0 |  0.50
Other   |            | 0.1025     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8265.00 ave        8265 max        8265 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:      945444.0 ave      945444 max      945444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945444
Ave neighs/atom = 236.36100
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 = 273.206781859188, Press = -4.24058936619001
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   -7873.9809   -7873.9809   -8013.0564   -8013.0564    269.05098    269.05098    123551.81    123551.81   -49.773581   -49.773581 
    9000   -7872.6119   -7872.6119   -8012.9801   -8012.9801    271.55173    271.55173    123713.97    123713.97   -676.89238   -676.89238 
Loop time of 136.989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.052 hours/ns, 7.300 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    | 135.61     | 135.61     | 135.61     |   0.0 | 98.99
Neigh   | 0.37548    | 0.37548    | 0.37548    |   0.0 |  0.27
Comm    | 0.20503    | 0.20503    | 0.20503    |   0.0 |  0.15
Output  | 0.00022508 | 0.00022508 | 0.00022508 |   0.0 |  0.00
Modify  | 0.69607    | 0.69607    | 0.69607    |   0.0 |  0.51
Other   |            | 0.103      |            |       |  0.08

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:      945706.0 ave      945706 max      945706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945706
Ave neighs/atom = 236.42650
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 = 273.29326900859, Press = 2.89421689255682
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 
    9000   -7872.6119   -7872.6119   -8012.9801   -8012.9801    271.55173    271.55173    123713.97    123713.97   -676.89238   -676.89238 
   10000   -7874.3473   -7874.3473   -8013.4186   -8013.4186    269.04289    269.04289    123376.36    123376.36    710.50847    710.50847 
Loop time of 138.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.495 hours/ns, 7.216 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    | 137.19     | 137.19     | 137.19     |   0.0 | 99.00
Neigh   | 0.37722    | 0.37722    | 0.37722    |   0.0 |  0.27
Comm    | 0.20782    | 0.20782    | 0.20782    |   0.0 |  0.15
Output  | 0.00017287 | 0.00017287 | 0.00017287 |   0.0 |  0.00
Modify  | 0.70452    | 0.70452    | 0.70452    |   0.0 |  0.51
Other   |            | 0.103      |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8286.00 ave        8286 max        8286 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:      943002.0 ave      943002 max      943002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943002
Ave neighs/atom = 235.75050
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 = 273.113354755576, Press = 1.31848444702974
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   -7874.3473   -7874.3473   -8013.4186   -8013.4186    269.04289    269.04289    123376.36    123376.36    710.50847    710.50847 
   11000   -7870.0915   -7870.0915   -8012.9723   -8012.9723    276.41259    276.41259    123632.03    123632.03   -259.42308   -259.42308 
Loop time of 138.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.544 hours/ns, 7.207 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    | 137.5      | 137.5      | 137.5      |   0.0 | 99.09
Neigh   | 0.24246    | 0.24246    | 0.24246    |   0.0 |  0.17
Comm    | 0.20709    | 0.20709    | 0.20709    |   0.0 |  0.15
Output  | 0.00016894 | 0.00016894 | 0.00016894 |   0.0 |  0.00
Modify  | 0.70702    | 0.70702    | 0.70702    |   0.0 |  0.51
Other   |            | 0.1031     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8258.00 ave        8258 max        8258 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:      943638.0 ave      943638 max      943638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943638
Ave neighs/atom = 235.90950
Neighbor list builds = 2
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 = 273.11095714415, Press = -1.81420642785671
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 
   11000   -7870.0915   -7870.0915   -8012.9723   -8012.9723    276.41259    276.41259    123632.03    123632.03   -259.42308   -259.42308 
   12000   -7873.1272   -7873.1272    -8015.701    -8015.701    275.81876    275.81876    123527.05    123527.05   -44.315312   -44.315312 
Loop time of 139.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.856 hours/ns, 7.149 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    | 138.61     | 138.61     | 138.61     |   0.0 | 99.09
Neigh   | 0.24356    | 0.24356    | 0.24356    |   0.0 |  0.17
Comm    | 0.20812    | 0.20812    | 0.20812    |   0.0 |  0.15
Output  | 0.00021657 | 0.00021657 | 0.00021657 |   0.0 |  0.00
Modify  | 0.71409    | 0.71409    | 0.71409    |   0.0 |  0.51
Other   |            | 0.1036     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8305.00 ave        8305 max        8305 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:      945218.0 ave      945218 max      945218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945218
Ave neighs/atom = 236.30450
Neighbor list builds = 2
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 = 273.029908331404, Press = 0.993872961256593
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 
   12000   -7873.1272   -7873.1272    -8015.701    -8015.701    275.81876    275.81876    123527.05    123527.05   -44.315312   -44.315312 
   13000   -7871.8369   -7871.8369   -8013.9857   -8013.9857    274.99658    274.99658    123539.98    123539.98   -10.863741   -10.863741 
Loop time of 143.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.740 hours/ns, 6.990 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    | 141.66     | 141.66     | 141.66     |   0.0 | 99.02
Neigh   | 0.37255    | 0.37255    | 0.37255    |   0.0 |  0.26
Comm    | 0.20999    | 0.20999    | 0.20999    |   0.0 |  0.15
Output  | 0.00017449 | 0.00017449 | 0.00017449 |   0.0 |  0.00
Modify  | 0.72129    | 0.72129    | 0.72129    |   0.0 |  0.50
Other   |            | 0.1026     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8253.00 ave        8253 max        8253 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:      944116.0 ave      944116 max      944116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944116
Ave neighs/atom = 236.02900
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 = 273.091449097133, Press = -1.07511531481317
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 
   13000   -7871.8369   -7871.8369   -8013.9857   -8013.9857    274.99658    274.99658    123539.98    123539.98   -10.863741   -10.863741 
   14000   -7873.0142   -7873.0142   -8013.4829   -8013.4829    271.74618    271.74618    123708.09    123708.09   -554.70343   -554.70343 
Loop time of 133.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.080 hours/ns, 7.491 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    | 132.49     | 132.49     | 132.49     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1974     | 0.1974     | 0.1974     |   0.0 |  0.15
Output  | 0.00017537 | 0.00017537 | 0.00017537 |   0.0 |  0.00
Modify  | 0.69672    | 0.69672    | 0.69672    |   0.0 |  0.52
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8285.00 ave        8285 max        8285 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:      944450.0 ave      944450 max      944450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944450
Ave neighs/atom = 236.11250
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 = 273.007481802269, Press = 0.403970558440763
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 
   14000   -7873.0142   -7873.0142   -8013.4829   -8013.4829    271.74618    271.74618    123708.09    123708.09   -554.70343   -554.70343 
   15000   -7874.4364   -7874.4364   -8015.0374   -8015.0374    272.00219    272.00219    123438.24    123438.24    361.67278    361.67278 
Loop time of 137.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.064 hours/ns, 7.298 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    | 136.01     | 136.01     | 136.01     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20269    | 0.20269    | 0.20269    |   0.0 |  0.15
Output  | 0.00023249 | 0.00023249 | 0.00023249 |   0.0 |  0.00
Modify  | 0.71589    | 0.71589    | 0.71589    |   0.0 |  0.52
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8283.00 ave        8283 max        8283 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:      943072.0 ave      943072 max      943072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943072
Ave neighs/atom = 235.76800
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 = 273.042288152366, Press = 1.61445098257517
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 
   15000   -7874.4364   -7874.4364   -8015.0374   -8015.0374    272.00219    272.00219    123438.24    123438.24    361.67278    361.67278 
   16000   -7871.0976   -7871.0976   -8014.3978   -8014.3978     277.2239     277.2239    123448.87    123448.87    383.10552    383.10552 
Loop time of 140.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.988 hours/ns, 7.125 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    | 139.1      | 139.1      | 139.1      |   0.0 | 99.10
Neigh   | 0.24226    | 0.24226    | 0.24226    |   0.0 |  0.17
Comm    | 0.2088     | 0.2088     | 0.2088     |   0.0 |  0.15
Output  | 0.00018006 | 0.00018006 | 0.00018006 |   0.0 |  0.00
Modify  | 0.70614    | 0.70614    | 0.70614    |   0.0 |  0.50
Other   |            | 0.1038     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8284.00 ave        8284 max        8284 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:      945384.0 ave      945384 max      945384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945384
Ave neighs/atom = 236.34600
Neighbor list builds = 2
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 = 273.033946509072, Press = -1.59622686164741
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 
   16000   -7871.0976   -7871.0976   -8014.3978   -8014.3978     277.2239     277.2239    123448.87    123448.87    383.10552    383.10552 
   17000   -7876.1996   -7876.1996   -8014.3905   -8014.3905    267.33951    267.33951       123721       123721   -778.41962   -778.41962 
Loop time of 141.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.191 hours/ns, 7.088 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    | 139.68     | 139.68     | 139.68     |   0.0 | 99.00
Neigh   | 0.37874    | 0.37874    | 0.37874    |   0.0 |  0.27
Comm    | 0.21022    | 0.21022    | 0.21022    |   0.0 |  0.15
Output  | 0.00017925 | 0.00017925 | 0.00017925 |   0.0 |  0.00
Modify  | 0.71292    | 0.71292    | 0.71292    |   0.0 |  0.51
Other   |            | 0.1029     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8265.00 ave        8265 max        8265 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:      943438.0 ave      943438 max      943438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943438
Ave neighs/atom = 235.85950
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 = 272.966550594698, Press = 0.312273946511937
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 
   17000   -7876.1996   -7876.1996   -8014.3905   -8014.3905    267.33951    267.33951       123721       123721   -778.41962   -778.41962 
   18000   -7873.5991   -7873.5991   -8014.2769   -8014.2769    272.15081    272.15081    123469.45    123469.45     270.1403     270.1403 
Loop time of 142.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.682 hours/ns, 7.000 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    | 141.43     | 141.43     | 141.43     |   0.0 | 99.00
Neigh   | 0.38342    | 0.38342    | 0.38342    |   0.0 |  0.27
Comm    | 0.21149    | 0.21149    | 0.21149    |   0.0 |  0.15
Output  | 0.00017893 | 0.00017893 | 0.00017893 |   0.0 |  0.00
Modify  | 0.72547    | 0.72547    | 0.72547    |   0.0 |  0.51
Other   |            | 0.1039     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8279.00 ave        8279 max        8279 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:      944416.0 ave      944416 max      944416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944416
Ave neighs/atom = 236.10400
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 = 272.88555900017, Press = 0.615956740397543
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 
   18000   -7873.5991   -7873.5991   -8014.2769   -8014.2769    272.15081    272.15081    123469.45    123469.45     270.1403     270.1403 
   19000   -7876.1594   -7876.1594   -8014.7861   -8014.7861    268.18274    268.18274    123490.72    123490.72    55.034249    55.034249 
Loop time of 136.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.634 ns/day, 37.869 hours/ns, 7.335 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    | 134.96     | 134.96     | 134.96     |   0.0 | 99.00
Neigh   | 0.36535    | 0.36535    | 0.36535    |   0.0 |  0.27
Comm    | 0.20524    | 0.20524    | 0.20524    |   0.0 |  0.15
Output  | 0.00022204 | 0.00022204 | 0.00022204 |   0.0 |  0.00
Modify  | 0.69184    | 0.69184    | 0.69184    |   0.0 |  0.51
Other   |            | 0.1021     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8296.00 ave        8296 max        8296 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:      944282.0 ave      944282 max      944282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944282
Ave neighs/atom = 236.07050
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 = 272.872452164385, Press = -0.974991513815372
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 
   19000   -7876.1594   -7876.1594   -8014.7861   -8014.7861    268.18274    268.18274    123490.72    123490.72    55.034249    55.034249 
   20000     -7874.82     -7874.82   -8014.8137   -8014.8137    270.82726    270.82726    123564.17    123564.17   -175.63629   -175.63629 
Loop time of 138.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.497 hours/ns, 7.216 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    | 137.21     | 137.21     | 137.21     |   0.0 | 99.00
Neigh   | 0.37234    | 0.37234    | 0.37234    |   0.0 |  0.27
Comm    | 0.20755    | 0.20755    | 0.20755    |   0.0 |  0.15
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.70013    | 0.70013    | 0.70013    |   0.0 |  0.51
Other   |            | 0.1023     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8300.00 ave        8300 max        8300 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:      944524.0 ave      944524 max      944524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944524
Ave neighs/atom = 236.13100
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 = 272.891468038546, Press = -0.34018132593284
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 
   20000     -7874.82     -7874.82   -8014.8137   -8014.8137    270.82726    270.82726    123564.17    123564.17   -175.63629   -175.63629 
   21000   -7872.2108   -7872.2108   -8013.3119   -8013.3119    272.96963    272.96963    123568.33    123568.33   -62.337643   -62.337643 
Loop time of 141.392 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.275 hours/ns, 7.073 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    | 140.13     | 140.13     | 140.13     |   0.0 | 99.11
Neigh   | 0.24211    | 0.24211    | 0.24211    |   0.0 |  0.17
Comm    | 0.20897    | 0.20897    | 0.20897    |   0.0 |  0.15
Output  | 0.00022628 | 0.00022628 | 0.00022628 |   0.0 |  0.00
Modify  | 0.71033    | 0.71033    | 0.71033    |   0.0 |  0.50
Other   |            | 0.1023     |            |       |  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:      944694.0 ave      944694 max      944694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944694
Ave neighs/atom = 236.17350
Neighbor list builds = 2
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 = 272.943299071299, Press = 0.814917409537403
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 
   21000   -7872.2108   -7872.2108   -8013.3119   -8013.3119    272.96963    272.96963    123568.33    123568.33   -62.337643   -62.337643 
   22000   -7873.0863   -7873.0863   -8012.2136   -8012.2136    269.15116    269.15116    123442.94    123442.94    497.86141    497.86141 
Loop time of 139.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.828 hours/ns, 7.154 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    | 138.39     | 138.39     | 138.39     |   0.0 | 99.01
Neigh   | 0.36848    | 0.36848    | 0.36848    |   0.0 |  0.26
Comm    | 0.20951    | 0.20951    | 0.20951    |   0.0 |  0.15
Output  | 0.00017689 | 0.00017689 | 0.00017689 |   0.0 |  0.00
Modify  | 0.70733    | 0.70733    | 0.70733    |   0.0 |  0.51
Other   |            | 0.1038     |            |       |  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:      945440.0 ave      945440 max      945440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945440
Ave neighs/atom = 236.36000
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 = 272.938232223507, Press = -0.191175802473319
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 
   22000   -7873.0863   -7873.0863   -8012.2136   -8012.2136    269.15116    269.15116    123442.94    123442.94    497.86141    497.86141 
   23000   -7871.5434   -7871.5434   -8016.1084   -8016.1084    279.67092    279.67092    123640.39    123640.39   -504.33931   -504.33931 
Loop time of 137.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.158 hours/ns, 7.280 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    | 135.99     | 135.99     | 135.99     |   0.0 | 99.00
Neigh   | 0.36404    | 0.36404    | 0.36404    |   0.0 |  0.27
Comm    | 0.20681    | 0.20681    | 0.20681    |   0.0 |  0.15
Output  | 0.00017432 | 0.00017432 | 0.00017432 |   0.0 |  0.00
Modify  | 0.701      | 0.701      | 0.701      |   0.0 |  0.51
Other   |            | 0.103      |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8294.00 ave        8294 max        8294 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:      944538.0 ave      944538 max      944538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944538
Ave neighs/atom = 236.13450
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 = 272.999093003918, Press = -0.438626434759895
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 
   23000   -7871.5434   -7871.5434   -8016.1084   -8016.1084    279.67092    279.67092    123640.39    123640.39   -504.33931   -504.33931 
   24000    -7871.844    -7871.844   -8012.6014   -8012.6014    272.30479    272.30479    123572.16    123572.16   -95.572131   -95.572131 
Loop time of 140.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.919 hours/ns, 7.137 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    | 138.82     | 138.82     | 138.82     |   0.0 | 99.08
Neigh   | 0.25461    | 0.25461    | 0.25461    |   0.0 |  0.18
Comm    | 0.2082     | 0.2082     | 0.2082     |   0.0 |  0.15
Output  | 0.00022763 | 0.00022763 | 0.00022763 |   0.0 |  0.00
Modify  | 0.71821    | 0.71821    | 0.71821    |   0.0 |  0.51
Other   |            | 0.1032     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8262.00 ave        8262 max        8262 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:      944034.0 ave      944034 max      944034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944034
Ave neighs/atom = 236.00850
Neighbor list builds = 2
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 = 272.966739837542, Press = 1.07391245565485
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 
   24000    -7871.844    -7871.844   -8012.6014   -8012.6014    272.30479    272.30479    123572.16    123572.16   -95.572131   -95.572131 
   25000   -7871.7515   -7871.7515   -8015.2684   -8015.2684    277.64306    277.64306    123401.41    123401.41    524.63137    524.63137 
Loop time of 142.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.504 hours/ns, 7.032 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    | 140.94     | 140.94     | 140.94     |   0.0 | 99.11
Neigh   | 0.24276    | 0.24276    | 0.24276    |   0.0 |  0.17
Comm    | 0.20882    | 0.20882    | 0.20882    |   0.0 |  0.15
Output  | 0.00022506 | 0.00022506 | 0.00022506 |   0.0 |  0.00
Modify  | 0.71671    | 0.71671    | 0.71671    |   0.0 |  0.50
Other   |            | 0.1028     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8283.00 ave        8283 max        8283 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:      945684.0 ave      945684 max      945684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945684
Ave neighs/atom = 236.42100
Neighbor list builds = 2
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 = 272.927405680279, Press = 0.0646739484921253
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 
   25000   -7871.7515   -7871.7515   -8015.2684   -8015.2684    277.64306    277.64306    123401.41    123401.41    524.63137    524.63137 
   26000   -7876.2477   -7876.2477   -8016.1625   -8016.1625    270.67457    270.67457    123600.75    123600.75   -384.59447   -384.59447 
Loop time of 141.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.325 hours/ns, 7.064 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    | 140.18     | 140.18     | 140.18     |   0.0 | 99.02
Neigh   | 0.36299    | 0.36299    | 0.36299    |   0.0 |  0.26
Comm    | 0.20948    | 0.20948    | 0.20948    |   0.0 |  0.15
Output  | 0.00017571 | 0.00017571 | 0.00017571 |   0.0 |  0.00
Modify  | 0.71298    | 0.71298    | 0.71298    |   0.0 |  0.50
Other   |            | 0.1033     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8277.00 ave        8277 max        8277 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:      944450.0 ave      944450 max      944450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944450
Ave neighs/atom = 236.11250
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 = 272.938315131514, Press = -0.664583675302456
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 
   26000   -7876.2477   -7876.2477   -8016.1625   -8016.1625    270.67457    270.67457    123600.75    123600.75   -384.59447   -384.59447 
   27000   -7870.9955   -7870.9955   -8011.6462   -8011.6462    272.09841    272.09841    123691.56    123691.56    -464.6544    -464.6544 
Loop time of 132.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.782 hours/ns, 7.552 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    | 131.41     | 131.41     | 131.41     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19965    | 0.19965    | 0.19965    |   0.0 |  0.15
Output  | 0.00017424 | 0.00017424 | 0.00017424 |   0.0 |  0.00
Modify  | 0.697      | 0.697      | 0.697      |   0.0 |  0.53
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8286.00 ave        8286 max        8286 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:      943784.0 ave      943784 max      943784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943784
Ave neighs/atom = 235.94600
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 = 272.948899550856, Press = 0.489061321268492
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 
   27000   -7870.9955   -7870.9955   -8011.6462   -8011.6462    272.09841    272.09841    123691.56    123691.56    -464.6544    -464.6544 
   28000   -7872.8701   -7872.8701   -8013.3741   -8013.3741    271.81456    271.81456     123438.7     123438.7    455.75166    455.75166 
Loop time of 133.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.191 hours/ns, 7.469 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    | 132.65     | 132.65     | 132.65     |   0.0 | 99.07
Neigh   | 0.25109    | 0.25109    | 0.25109    |   0.0 |  0.19
Comm    | 0.20205    | 0.20205    | 0.20205    |   0.0 |  0.15
Output  | 0.00017591 | 0.00017591 | 0.00017591 |   0.0 |  0.00
Modify  | 0.68771    | 0.68771    | 0.68771    |   0.0 |  0.51
Other   |            | 0.1025     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8273.00 ave        8273 max        8273 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:      944800.0 ave      944800 max      944800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944800
Ave neighs/atom = 236.20000
Neighbor list builds = 2
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
123540.821695298

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0