# 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 4.07293501496315*${_u_distance}
variable latticeconst_converted equal 4.07293501496315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293501496315
Lattice spacing in x,y,z = 4.0729350 4.0729350 4.0729350
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 (40.729350 40.729350 40.729350)
  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 (40.729350 40.729350 40.729350)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_000
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1028941321    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1028941321*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1028941321 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_969318541747_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.791   -11227.791       -11400       -11400       333.15       333.15    67565.103    67565.103    2722.4261    2722.4261 
    1000   -11046.012   -11046.012    -11215.91    -11215.91    328.68078    328.68078     68971.92     68971.92     1011.225     1011.225 
Loop time of 195.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.364 hours/ns, 5.110 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.82     | 194.82     | 194.82     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14399    | 0.14399    | 0.14399    |   0.0 |  0.07
Output  | 0.00021893 | 0.00021893 | 0.00021893 |   0.0 |  0.00
Modify  | 0.65275    | 0.65275    | 0.65275    |   0.0 |  0.33
Other   |            | 0.0972     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11046.012   -11046.012    -11215.91    -11215.91    328.68078    328.68078     68971.92     68971.92     1011.225     1011.225 
    2000   -11062.522   -11062.522   -11231.765   -11231.765    327.41054    327.41054    68838.183    68838.183    1462.5972    1462.5972 
Loop time of 209.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.267 hours/ns, 4.767 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.76     | 208.76     | 208.76     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15849    | 0.15849    | 0.15849    |   0.0 |  0.08
Output  | 0.00028574 | 0.00028574 | 0.00028574 |   0.0 |  0.00
Modify  | 0.74253    | 0.74253    | 0.74253    |   0.0 |  0.35
Other   |            | 0.1018     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      267548.0 ave      267548 max      267548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267548
Ave neighs/atom = 66.887000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11062.522   -11062.522   -11231.765   -11231.765    327.41054    327.41054    68838.183    68838.183    1462.5972    1462.5972 
    3000   -11054.582   -11054.582   -11231.068   -11231.068     341.4231     341.4231    68954.003    68954.003   -124.43726   -124.43726 
Loop time of 224.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.422 hours/ns, 4.450 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.63     | 223.63     | 223.63     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1685     | 0.1685     | 0.1685     |   0.0 |  0.07
Output  | 0.00021992 | 0.00021992 | 0.00021992 |   0.0 |  0.00
Modify  | 0.81578    | 0.81578    | 0.81578    |   0.0 |  0.36
Other   |            | 0.1069     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      268898.0 ave      268898 max      268898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268898
Ave neighs/atom = 67.224500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11054.582   -11054.582   -11231.068   -11231.068     341.4231     341.4231    68954.003    68954.003   -124.43726   -124.43726 
    4000   -11055.264   -11055.264   -11228.254   -11228.254    334.66119    334.66119     68934.97     68934.97    278.88775    278.88775 
Loop time of 209.601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.223 hours/ns, 4.771 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    | 208.59     | 208.59     | 208.59     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15879    | 0.15879    | 0.15879    |   0.0 |  0.08
Output  | 0.00025042 | 0.00025042 | 0.00025042 |   0.0 |  0.00
Modify  | 0.74417    | 0.74417    | 0.74417    |   0.0 |  0.36
Other   |            | 0.1031     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268002.0 ave      268002 max      268002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268002
Ave neighs/atom = 67.000500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11055.264   -11055.264   -11228.254   -11228.254    334.66119    334.66119     68934.97     68934.97    278.88775    278.88775 
    5000   -11059.987   -11059.987   -11228.873   -11228.873    326.72054    326.72054    68940.615    68940.615    29.210337    29.210337 
Loop time of 215.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.781 hours/ns, 4.647 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.16     | 214.16     | 214.16     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16432    | 0.16432    | 0.16432    |   0.0 |  0.08
Output  | 0.00021891 | 0.00021891 | 0.00021891 |   0.0 |  0.00
Modify  | 0.77778    | 0.77778    | 0.77778    |   0.0 |  0.36
Other   |            | 0.1048     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267886.0 ave      267886 max      267886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267886
Ave neighs/atom = 66.971500
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 = 332.354897267257, Press = 354.376589682718
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11059.987   -11059.987   -11228.873   -11228.873    326.72054    326.72054    68940.615    68940.615    29.210337    29.210337 
    6000   -11056.541   -11056.541   -11226.145   -11226.145     328.1114     328.1114    69037.954    69037.954   -1183.7405   -1183.7405 
Loop time of 219.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.852 hours/ns, 4.565 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.98     | 217.98     | 217.98     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16514    | 0.16514    | 0.16514    |   0.0 |  0.08
Output  | 0.00017771 | 0.00017771 | 0.00017771 |   0.0 |  0.00
Modify  | 0.81557    | 0.81557    | 0.81557    |   0.0 |  0.37
Other   |            | 0.1055     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268144.0 ave      268144 max      268144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268144
Ave neighs/atom = 67.036000
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 = 332.851305379794, Press = 21.373211011087
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11056.541   -11056.541   -11226.145   -11226.145     328.1114     328.1114    69037.954    69037.954   -1183.7405   -1183.7405 
    7000   -11059.389   -11059.389   -11225.058   -11225.058    320.49947    320.49947    68969.256    68969.256   -27.658546   -27.658546 
Loop time of 221.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.428 hours/ns, 4.522 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.04     | 220.04     | 220.04     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.07
Output  | 0.00025226 | 0.00025226 | 0.00025226 |   0.0 |  0.00
Modify  | 0.82693    | 0.82693    | 0.82693    |   0.0 |  0.37
Other   |            | 0.1059     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      266974.0 ave      266974 max      266974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266974
Ave neighs/atom = 66.743500
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 = 332.827791579778, Press = -9.85411379295199
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11059.389   -11059.389   -11225.058   -11225.058    320.49947    320.49947    68969.256    68969.256   -27.658546   -27.658546 
    8000   -11060.612   -11060.612   -11230.456   -11230.456    328.57551    328.57551    68846.854    68846.854    1399.7819    1399.7819 
Loop time of 222.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.710 hours/ns, 4.501 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.04     | 221.04     | 221.04     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16794    | 0.16794    | 0.16794    |   0.0 |  0.08
Output  | 0.00030205 | 0.00030205 | 0.00030205 |   0.0 |  0.00
Modify  | 0.83675    | 0.83675    | 0.83675    |   0.0 |  0.38
Other   |            | 0.1056     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267640.0 ave      267640 max      267640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267640
Ave neighs/atom = 66.910000
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 = 333.143387896463, Press = 2.2610830408249
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11060.612   -11060.612   -11230.456   -11230.456    328.57551    328.57551    68846.854    68846.854    1399.7819    1399.7819 
    9000   -11056.972   -11056.972   -11229.181   -11229.181    333.14904    333.14904    68956.015    68956.015   -92.171162   -92.171162 
Loop time of 224.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.385 ns/day, 62.263 hours/ns, 4.461 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.04     | 223.04     | 223.04     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16866    | 0.16866    | 0.16866    |   0.0 |  0.08
Output  | 0.00025352 | 0.00025352 | 0.00025352 |   0.0 |  0.00
Modify  | 0.83169    | 0.83169    | 0.83169    |   0.0 |  0.37
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      268942.0 ave      268942 max      268942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268942
Ave neighs/atom = 67.235500
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 = 332.833612007525, Press = 13.2742336238435
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11056.972   -11056.972   -11229.181   -11229.181    333.14904    333.14904    68956.015    68956.015   -92.171162   -92.171162 
   10000   -11058.384   -11058.384   -11230.041   -11230.041    332.08156    332.08156    68964.864    68964.864   -336.50764   -336.50764 
Loop time of 211.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.849 hours/ns, 4.720 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.81     | 210.81     | 210.81     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16089    | 0.16089    | 0.16089    |   0.0 |  0.08
Output  | 0.00017733 | 0.00017733 | 0.00017733 |   0.0 |  0.00
Modify  | 0.7817     | 0.7817     | 0.7817     |   0.0 |  0.37
Other   |            | 0.1022     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267832.0 ave      267832 max      267832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267832
Ave neighs/atom = 66.958000
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 = 332.852170308033, Press = 7.11419217277932
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11058.384   -11058.384   -11230.041   -11230.041    332.08156    332.08156    68964.864    68964.864   -336.50764   -336.50764 
   11000   -11055.768   -11055.768   -11225.824   -11225.824     328.9857     328.9857    68926.877    68926.877     708.2862     708.2862 
Loop time of 190.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.944 hours/ns, 5.247 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.69     | 189.69     | 189.69     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14848    | 0.14848    | 0.14848    |   0.0 |  0.08
Output  | 0.00017874 | 0.00017874 | 0.00017874 |   0.0 |  0.00
Modify  | 0.66718    | 0.66718    | 0.66718    |   0.0 |  0.35
Other   |            | 0.09259    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267862.0 ave      267862 max      267862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267862
Ave neighs/atom = 66.965500
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 = 332.723401302451, Press = 8.31313923879514
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11055.768   -11055.768   -11225.824   -11225.824     328.9857     328.9857    68926.877    68926.877     708.2862     708.2862 
   12000   -11056.853   -11056.853   -11227.162   -11227.162    329.47452    329.47452    68979.792    68979.792   -240.30182   -240.30182 
Loop time of 202.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.290 hours/ns, 4.935 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    | 201.66     | 201.66     | 201.66     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15604    | 0.15604    | 0.15604    |   0.0 |  0.08
Output  | 0.0001794  | 0.0001794  | 0.0001794  |   0.0 |  0.00
Modify  | 0.72823    | 0.72823    | 0.72823    |   0.0 |  0.36
Other   |            | 0.09817    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268314.0 ave      268314 max      268314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268314
Ave neighs/atom = 67.078500
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 = 332.889728903576, Press = -0.213288604581978
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11056.853   -11056.853   -11227.162   -11227.162    329.47452    329.47452    68979.792    68979.792   -240.30182   -240.30182 
   13000   -11059.572   -11059.572   -11228.892   -11228.892    327.56013    327.56013    68907.378    68907.378     704.1968     704.1968 
Loop time of 222.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.738 hours/ns, 4.499 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    | 221.15     | 221.15     | 221.15     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16813    | 0.16813    | 0.16813    |   0.0 |  0.08
Output  | 0.00024911 | 0.00024911 | 0.00024911 |   0.0 |  0.00
Modify  | 0.82866    | 0.82866    | 0.82866    |   0.0 |  0.37
Other   |            | 0.1073     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267838.0 ave      267838 max      267838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267838
Ave neighs/atom = 66.959500
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 = 332.676742959795, Press = 6.56049028083942
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11059.572   -11059.572   -11228.892   -11228.892    327.56013    327.56013    68907.378    68907.378     704.1968     704.1968 
   14000   -11057.078   -11057.078   -11227.854   -11227.854    330.37642    330.37642    69077.376    69077.376   -1836.2629   -1836.2629 
Loop time of 221.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.635 hours/ns, 4.507 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.79     | 220.79     | 220.79     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.07
Output  | 0.00023883 | 0.00023883 | 0.00023883 |   0.0 |  0.00
Modify  | 0.82701    | 0.82701    | 0.82701    |   0.0 |  0.37
Other   |            | 0.1059     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268384.0 ave      268384 max      268384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268384
Ave neighs/atom = 67.096000
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 = 332.787744900998, Press = 3.29050394687085
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11057.078   -11057.078   -11227.854   -11227.854    330.37642    330.37642    69077.376    69077.376   -1836.2629   -1836.2629 
   15000   -11056.268   -11056.268   -11229.453   -11229.453    335.03858    335.03858     68886.96     68886.96    818.46752    818.46752 
Loop time of 221.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.461 hours/ns, 4.520 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    | 220.15     | 220.15     | 220.15     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1664     | 0.1664     | 0.1664     |   0.0 |  0.08
Output  | 0.0005569  | 0.0005569  | 0.0005569  |   0.0 |  0.00
Modify  | 0.83218    | 0.83218    | 0.83218    |   0.0 |  0.38
Other   |            | 0.1059     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      266434.0 ave      266434 max      266434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266434
Ave neighs/atom = 66.608500
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 = 332.909318957715, Press = -3.38027070049537
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11056.268   -11056.268   -11229.453   -11229.453    335.03858    335.03858     68886.96     68886.96    818.46752    818.46752 
   16000   -11057.073   -11057.073   -11228.353   -11228.353    331.35387    331.35387     68886.06     68886.06    1051.1257    1051.1257 
Loop time of 222.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.388 ns/day, 61.845 hours/ns, 4.492 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.53     | 221.53     | 221.53     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16674    | 0.16674    | 0.16674    |   0.0 |  0.07
Output  | 0.00018129 | 0.00018129 | 0.00018129 |   0.0 |  0.00
Modify  | 0.83271    | 0.83271    | 0.83271    |   0.0 |  0.37
Other   |            | 0.1069     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      268604.0 ave      268604 max      268604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268604
Ave neighs/atom = 67.151000
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 = 333.038568913568, Press = 3.79039866798514
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11057.073   -11057.073   -11228.353   -11228.353    331.35387    331.35387     68886.06     68886.06    1051.1257    1051.1257 
   17000   -11054.709   -11054.709   -11227.029   -11227.029    333.36466    333.36466    69006.383    69006.383   -646.72203   -646.72203 
Loop time of 223.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.387 ns/day, 61.995 hours/ns, 4.481 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    | 222.07     | 222.07     | 222.07     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1684     | 0.1684     | 0.1684     |   0.0 |  0.08
Output  | 0.00023242 | 0.00023242 | 0.00023242 |   0.0 |  0.00
Modify  | 0.83586    | 0.83586    | 0.83586    |   0.0 |  0.37
Other   |            | 0.1058     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268356.0 ave      268356 max      268356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268356
Ave neighs/atom = 67.089000
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 = 333.060588231473, Press = 1.71294592426872
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11054.709   -11054.709   -11227.029   -11227.029    333.36466    333.36466    69006.383    69006.383   -646.72203   -646.72203 
   18000   -11059.684   -11059.684   -11233.084   -11233.084    335.45476    335.45476    68915.004    68915.004    147.47332    147.47332 
Loop time of 224.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.385 ns/day, 62.274 hours/ns, 4.461 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.07     | 223.07     | 223.07     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16764    | 0.16764    | 0.16764    |   0.0 |  0.07
Output  | 0.00018044 | 0.00018044 | 0.00018044 |   0.0 |  0.00
Modify  | 0.84258    | 0.84258    | 0.84258    |   0.0 |  0.38
Other   |            | 0.1074     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      267356.0 ave      267356 max      267356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267356
Ave neighs/atom = 66.839000
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 = 333.242086995461, Press = -0.544523583573632
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11059.684   -11059.684   -11233.084   -11233.084    335.45476    335.45476    68915.004    68915.004    147.47332    147.47332 
   19000   -11054.237   -11054.237   -11230.685   -11230.685    341.35094    341.35094    68915.547    68915.547     482.5892     482.5892 
Loop time of 222.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.681 hours/ns, 4.503 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.94     | 220.94     | 220.94     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16852    | 0.16852    | 0.16852    |   0.0 |  0.08
Output  | 0.00018465 | 0.00018465 | 0.00018465 |   0.0 |  0.00
Modify  | 0.83963    | 0.83963    | 0.83963    |   0.0 |  0.38
Other   |            | 0.1062     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268350.0 ave      268350 max      268350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268350
Ave neighs/atom = 67.087500
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 = 333.223413351053, Press = 0.812300645767376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11054.237   -11054.237   -11230.685   -11230.685    341.35094    341.35094    68915.547    68915.547     482.5892     482.5892 
   20000   -11052.661   -11052.661   -11224.654   -11224.654    332.73106    332.73106     68992.47     68992.47   -126.48831   -126.48831 
Loop time of 216.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.399 ns/day, 60.093 hours/ns, 4.622 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    | 215.27     | 215.27     | 215.27     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16508    | 0.16508    | 0.16508    |   0.0 |  0.08
Output  | 0.00019068 | 0.00019068 | 0.00019068 |   0.0 |  0.00
Modify  | 0.79973    | 0.79973    | 0.79973    |   0.0 |  0.37
Other   |            | 0.1037     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267982.0 ave      267982 max      267982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267982
Ave neighs/atom = 66.995500
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 = 333.223261561429, Press = 2.13185319363559
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11052.661   -11052.661   -11224.654   -11224.654    332.73106    332.73106     68992.47     68992.47   -126.48831   -126.48831 
   21000   -11059.641   -11059.641   -11230.055   -11230.055    329.67786    329.67786    68969.468    68969.468   -260.14005   -260.14005 
Loop time of 196.987 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.719 hours/ns, 5.076 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.03     | 196.03     | 196.03     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15489    | 0.15489    | 0.15489    |   0.0 |  0.08
Output  | 0.00018057 | 0.00018057 | 0.00018057 |   0.0 |  0.00
Modify  | 0.70418    | 0.70418    | 0.70418    |   0.0 |  0.36
Other   |            | 0.09652    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      267570.0 ave      267570 max      267570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267570
Ave neighs/atom = 66.892500
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 = 333.327006879051, Press = -0.992764755906436
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11059.641   -11059.641   -11230.055   -11230.055    329.67786    329.67786    68969.468    68969.468   -260.14005   -260.14005 
   22000   -11054.816   -11054.816    -11228.22    -11228.22    335.46086    335.46086    68867.997    68867.997    1348.9938    1348.9938 
Loop time of 189.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.582 hours/ns, 5.283 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.38     | 188.38     | 188.38     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14952    | 0.14952    | 0.14952    |   0.0 |  0.08
Output  | 0.00017766 | 0.00017766 | 0.00017766 |   0.0 |  0.00
Modify  | 0.67005    | 0.67005    | 0.67005    |   0.0 |  0.35
Other   |            | 0.09427    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      267920.0 ave      267920 max      267920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267920
Ave neighs/atom = 66.980000
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 = 333.245576897137, Press = -1.3042037515308
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11054.816   -11054.816    -11228.22    -11228.22    335.46086    335.46086    68867.997    68867.997    1348.9938    1348.9938 
   23000   -11062.307   -11062.307   -11231.565   -11231.565    327.44156    327.44156    68933.151    68933.151    6.4728639    6.4728639 
Loop time of 219.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.098 hours/ns, 4.546 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 218.85     | 218.85     | 218.85     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16571    | 0.16571    | 0.16571    |   0.0 |  0.08
Output  | 0.0002865  | 0.0002865  | 0.0002865  |   0.0 |  0.00
Modify  | 0.82898    | 0.82898    | 0.82898    |   0.0 |  0.38
Other   |            | 0.1058     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268514.0 ave      268514 max      268514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268514
Ave neighs/atom = 67.128500
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 = 333.186874021764, Press = 2.91720198986789
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11062.307   -11062.307   -11231.565   -11231.565    327.44156    327.44156    68933.151    68933.151    6.4728639    6.4728639 
   24000    -11053.45    -11053.45   -11226.439   -11226.439    334.65906    334.65906    69047.185    69047.185   -1103.5681   -1103.5681 
Loop time of 221.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.659 hours/ns, 4.505 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.86     | 220.86     | 220.86     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16866    | 0.16866    | 0.16866    |   0.0 |  0.08
Output  | 0.00021745 | 0.00021745 | 0.00021745 |   0.0 |  0.00
Modify  | 0.83322    | 0.83322    | 0.83322    |   0.0 |  0.38
Other   |            | 0.1068     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      268078.0 ave      268078 max      268078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268078
Ave neighs/atom = 67.019500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68949.7375703603

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0