# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  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 (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.007 seconds

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

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_001
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 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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_162736908871_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -7987.791    -7987.791        -8160        -8160       333.15       333.15    121268.81    121268.81    1516.7921    1516.7921 
    1000   -7791.2991   -7791.2991   -7960.9426   -7960.9426    328.18676    328.18676    125457.09    125457.09   -960.79722   -960.79722 
Loop time of 259.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.058 hours/ns, 3.855 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    | 258.39     | 258.39     | 258.39     |   0.0 | 99.61
Neigh   | 0.15606    | 0.15606    | 0.15606    |   0.0 |  0.06
Comm    | 0.13069    | 0.13069    | 0.13069    |   0.0 |  0.05
Output  | 0.00022035 | 0.00022035 | 0.00022035 |   0.0 |  0.00
Modify  | 0.64248    | 0.64248    | 0.64248    |   0.0 |  0.25
Other   |            | 0.09379    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4884.00 ave        4884 max        4884 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:      218956.0 ave      218956 max      218956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218956
Ave neighs/atom = 54.739000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7791.2991   -7791.2991   -7960.9426   -7960.9426    328.18676    328.18676    125457.09    125457.09   -960.79722   -960.79722 
    2000   -7804.6866   -7804.6866   -7973.1729   -7973.1729    325.94833    325.94833    124974.11    124974.11   -112.05821   -112.05821 
Loop time of 254.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.662 hours/ns, 3.931 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    | 253.37     | 253.37     | 253.37     |   0.0 | 99.60
Neigh   | 0.15705    | 0.15705    | 0.15705    |   0.0 |  0.06
Comm    | 0.12649    | 0.12649    | 0.12649    |   0.0 |  0.05
Output  | 0.00025715 | 0.00025715 | 0.00025715 |   0.0 |  0.00
Modify  | 0.63587    | 0.63587    | 0.63587    |   0.0 |  0.25
Other   |            | 0.09394    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4814.00 ave        4814 max        4814 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:      218614.0 ave      218614 max      218614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218614
Ave neighs/atom = 54.653500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7804.6866   -7804.6866   -7973.1729   -7973.1729    325.94833    325.94833    124974.11    124974.11   -112.05821   -112.05821 
    3000    -7804.392    -7804.392   -7976.3827   -7976.3827    332.72767    332.72767    124846.34    124846.34    114.34275    114.34275 
Loop time of 255.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.880 hours/ns, 3.919 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    | 254.15     | 254.15     | 254.15     |   0.0 | 99.60
Neigh   | 0.15677    | 0.15677    | 0.15677    |   0.0 |  0.06
Comm    | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.05
Output  | 0.00021516 | 0.00021516 | 0.00021516 |   0.0 |  0.00
Modify  | 0.63576    | 0.63576    | 0.63576    |   0.0 |  0.25
Other   |            | 0.0937     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4811.00 ave        4811 max        4811 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:      218366.0 ave      218366 max      218366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218366
Ave neighs/atom = 54.591500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7804.392    -7804.392   -7976.3827   -7976.3827    332.72767    332.72767    124846.34    124846.34    114.34275    114.34275 
    4000   -7808.4264   -7808.4264   -7980.4595   -7980.4595    332.80968    332.80968    124870.35    124870.35   -169.63957   -169.63957 
Loop time of 255.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.945 hours/ns, 3.915 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    | 254.39     | 254.39     | 254.39     |   0.0 | 99.60
Neigh   | 0.15701    | 0.15701    | 0.15701    |   0.0 |  0.06
Comm    | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.05
Output  | 0.00021233 | 0.00021233 | 0.00021233 |   0.0 |  0.00
Modify  | 0.63723    | 0.63723    | 0.63723    |   0.0 |  0.25
Other   |            | 0.09334    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 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:      218392.0 ave      218392 max      218392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218392
Ave neighs/atom = 54.598000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7808.4264   -7808.4264   -7980.4595   -7980.4595    332.80968    332.80968    124870.35    124870.35   -169.63957   -169.63957 
    5000   -7804.6923   -7804.6923   -7976.6957   -7976.6957    332.75235    332.75235    124844.49    124844.49    254.37838    254.37838 
Loop time of 254.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.711 hours/ns, 3.928 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    | 253.55     | 253.55     | 253.55     |   0.0 | 99.60
Neigh   | 0.1565     | 0.1565     | 0.1565     |   0.0 |  0.06
Comm    | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.05
Output  | 0.00017587 | 0.00017587 | 0.00017587 |   0.0 |  0.00
Modify  | 0.63888    | 0.63888    | 0.63888    |   0.0 |  0.25
Other   |            | 0.09361    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4744.00 ave        4744 max        4744 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:      218562.0 ave      218562 max      218562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218562
Ave neighs/atom = 54.640500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 330.108245789542, Press = 351.715746778745
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7804.6923   -7804.6923   -7976.6957   -7976.6957    332.75235    332.75235    124844.49    124844.49    254.37838    254.37838 
    6000   -7803.6815   -7803.6815   -7976.2781   -7976.2781    333.89988    333.89988    124797.19    124797.19    461.81284    461.81284 
Loop time of 256.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.116 hours/ns, 3.906 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    | 254.98     | 254.98     | 254.98     |   0.0 | 99.59
Neigh   | 0.15704    | 0.15704    | 0.15704    |   0.0 |  0.06
Comm    | 0.12715    | 0.12715    | 0.12715    |   0.0 |  0.05
Output  | 0.00017598 | 0.00017598 | 0.00017598 |   0.0 |  0.00
Modify  | 0.66141    | 0.66141    | 0.66141    |   0.0 |  0.26
Other   |            | 0.09464    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4900.00 ave        4900 max        4900 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:      218334.0 ave      218334 max      218334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218334
Ave neighs/atom = 54.583500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.718807673615, Press = 27.3183834475853
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7803.6815   -7803.6815   -7976.2781   -7976.2781    333.89988    333.89988    124797.19    124797.19    461.81284    461.81284 
    7000   -7805.8183   -7805.8183   -7977.1593   -7977.1593    331.47079    331.47079     124779.4     124779.4    384.23075    384.23075 
Loop time of 256.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.122 hours/ns, 3.906 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    | 255        | 255        | 255        |   0.0 | 99.59
Neigh   | 0.15737    | 0.15737    | 0.15737    |   0.0 |  0.06
Comm    | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.05
Output  | 0.00017743 | 0.00017743 | 0.00017743 |   0.0 |  0.00
Modify  | 0.65999    | 0.65999    | 0.65999    |   0.0 |  0.26
Other   |            | 0.09414    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4785.00 ave        4785 max        4785 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:      218474.0 ave      218474 max      218474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218474
Ave neighs/atom = 54.618500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.430697656072, Press = 9.88927131904757
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7805.8183   -7805.8183   -7977.1593   -7977.1593    331.47079    331.47079     124779.4     124779.4    384.23075    384.23075 
    8000   -7807.7714   -7807.7714   -7978.6087   -7978.6087    330.49629    330.49629    124758.78    124758.78    408.28335    408.28335 
Loop time of 258.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.712 hours/ns, 3.874 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.12     | 257.12     | 257.12     |   0.0 | 99.60
Neigh   | 0.15889    | 0.15889    | 0.15889    |   0.0 |  0.06
Comm    | 0.12826    | 0.12826    | 0.12826    |   0.0 |  0.05
Output  | 0.00022028 | 0.00022028 | 0.00022028 |   0.0 |  0.00
Modify  | 0.66503    | 0.66503    | 0.66503    |   0.0 |  0.26
Other   |            | 0.09312    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4868.00 ave        4868 max        4868 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:      218526.0 ave      218526 max      218526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218526
Ave neighs/atom = 54.631500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.433179705858, Press = 1.15413320791524
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7807.7714   -7807.7714   -7978.6087   -7978.6087    330.49629    330.49629    124758.78    124758.78    408.28335    408.28335 
    9000   -7802.8041   -7802.8041   -7974.5027   -7974.5027    332.16251    332.16251     124908.3     124908.3     112.7307     112.7307 
Loop time of 259.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.071 hours/ns, 3.854 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.41     | 258.41     | 258.41     |   0.0 | 99.60
Neigh   | 0.1587     | 0.1587     | 0.1587     |   0.0 |  0.06
Comm    | 0.12938    | 0.12938    | 0.12938    |   0.0 |  0.05
Output  | 0.00022172 | 0.00022172 | 0.00022172 |   0.0 |  0.00
Modify  | 0.66544    | 0.66544    | 0.66544    |   0.0 |  0.26
Other   |            | 0.09216    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4771.00 ave        4771 max        4771 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:      218296.0 ave      218296 max      218296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218296
Ave neighs/atom = 54.574000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.400138293284, Press = 2.17478057509873
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7802.8041   -7802.8041   -7974.5027   -7974.5027    332.16251    332.16251     124908.3     124908.3     112.7307     112.7307 
   10000   -7804.8138   -7804.8138   -7975.7745   -7975.7745    330.73505    330.73505    124775.26    124775.26    537.29328    537.29328 
Loop time of 257.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.642 hours/ns, 3.877 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.87     | 256.87     | 256.87     |   0.0 | 99.60
Neigh   | 0.15818    | 0.15818    | 0.15818    |   0.0 |  0.06
Comm    | 0.12816    | 0.12816    | 0.12816    |   0.0 |  0.05
Output  | 0.00017831 | 0.00017831 | 0.00017831 |   0.0 |  0.00
Modify  | 0.66459    | 0.66459    | 0.66459    |   0.0 |  0.26
Other   |            | 0.09197    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4823.00 ave        4823 max        4823 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:      218472.0 ave      218472 max      218472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218472
Ave neighs/atom = 54.618000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.459517787514, Press = -0.284195527680715
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7804.8138   -7804.8138   -7975.7745   -7975.7745    330.73505    330.73505    124775.26    124775.26    537.29328    537.29328 
   11000   -7805.4057   -7805.4057   -7979.3386   -7979.3386    336.48513    336.48513    124652.62    124652.62    806.96609    806.96609 
Loop time of 258.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.734 hours/ns, 3.872 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.2      | 257.2      | 257.2      |   0.0 | 99.60
Neigh   | 0.15834    | 0.15834    | 0.15834    |   0.0 |  0.06
Comm    | 0.12922    | 0.12922    | 0.12922    |   0.0 |  0.05
Output  | 0.00017747 | 0.00017747 | 0.00017747 |   0.0 |  0.00
Modify  | 0.66345    | 0.66345    | 0.66345    |   0.0 |  0.26
Other   |            | 0.09299    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4813.00 ave        4813 max        4813 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:      218624.0 ave      218624 max      218624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218624
Ave neighs/atom = 54.656000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.346017884501, Press = 3.23765191992492
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7805.4057   -7805.4057   -7979.3386   -7979.3386    336.48513    336.48513    124652.62    124652.62    806.96609    806.96609 
   12000   -7808.0604   -7808.0604   -7979.9197   -7979.9197     332.4735     332.4735    124732.79    124732.79    464.70017    464.70017 
Loop time of 258.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.816 hours/ns, 3.868 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    | 257.49     | 257.49     | 257.49     |   0.0 | 99.60
Neigh   | 0.15829    | 0.15829    | 0.15829    |   0.0 |  0.06
Comm    | 0.1271     | 0.1271     | 0.1271     |   0.0 |  0.05
Output  | 0.00022515 | 0.00022515 | 0.00022515 |   0.0 |  0.00
Modify  | 0.66545    | 0.66545    | 0.66545    |   0.0 |  0.26
Other   |            | 0.0921     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4756.00 ave        4756 max        4756 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:      218244.0 ave      218244 max      218244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218244
Ave neighs/atom = 54.561000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107094132347, Press = 0.508366377288867
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7808.0604   -7808.0604   -7979.9197   -7979.9197     332.4735     332.4735    124732.79    124732.79    464.70017    464.70017 
   13000    -7800.002    -7800.002   -7973.6662   -7973.6662    335.96523    335.96523    124932.84    124932.84    131.99167    131.99167 
Loop time of 258.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.686 hours/ns, 3.875 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    | 257.03     | 257.03     | 257.03     |   0.0 | 99.60
Neigh   | 0.15843    | 0.15843    | 0.15843    |   0.0 |  0.06
Comm    | 0.12899    | 0.12899    | 0.12899    |   0.0 |  0.05
Output  | 0.00017792 | 0.00017792 | 0.00017792 |   0.0 |  0.00
Modify  | 0.66364    | 0.66364    | 0.66364    |   0.0 |  0.26
Other   |            | 0.09198    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4835.00 ave        4835 max        4835 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:      218550.0 ave      218550 max      218550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218550
Ave neighs/atom = 54.637500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.154646047266, Press = 1.22472294270824
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -7800.002    -7800.002   -7973.6662   -7973.6662    335.96523    335.96523    124932.84    124932.84    131.99167    131.99167 
   14000   -7808.4162   -7808.4162   -7979.5664   -7979.5664    331.10166    331.10166    124798.35    124798.35     204.9441     204.9441 
Loop time of 258.701 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.861 hours/ns, 3.865 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    | 257.66     | 257.66     | 257.66     |   0.0 | 99.60
Neigh   | 0.15884    | 0.15884    | 0.15884    |   0.0 |  0.06
Comm    | 0.1296     | 0.1296     | 0.1296     |   0.0 |  0.05
Output  | 0.00018166 | 0.00018166 | 0.00018166 |   0.0 |  0.00
Modify  | 0.6646     | 0.6646     | 0.6646     |   0.0 |  0.26
Other   |            | 0.092      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4738.00 ave        4738 max        4738 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:      218242.0 ave      218242 max      218242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218242
Ave neighs/atom = 54.560500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.217894481261, Press = 1.37351378599344
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7808.4162   -7808.4162   -7979.5664   -7979.5664    331.10166    331.10166    124798.35    124798.35     204.9441     204.9441 
   15000   -7809.8179   -7809.8179   -7979.3862   -7979.3862     328.0413     328.0413    124675.52    124675.52    671.13618    671.13618 
Loop time of 257.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.630 hours/ns, 3.878 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    | 256.82     | 256.82     | 256.82     |   0.0 | 99.60
Neigh   | 0.15812    | 0.15812    | 0.15812    |   0.0 |  0.06
Comm    | 0.12787    | 0.12787    | 0.12787    |   0.0 |  0.05
Output  | 0.00047851 | 0.00047851 | 0.00047851 |   0.0 |  0.00
Modify  | 0.66386    | 0.66386    | 0.66386    |   0.0 |  0.26
Other   |            | 0.09202    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4801.00 ave        4801 max        4801 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:      218356.0 ave      218356 max      218356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218356
Ave neighs/atom = 54.589000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.161959299697, Press = 0.593182522675028
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7809.8179   -7809.8179   -7979.3862   -7979.3862     328.0413     328.0413    124675.52    124675.52    671.13618    671.13618 
   16000   -7806.6755   -7806.6755   -7981.0129   -7981.0129    337.26755    337.26755    124642.07    124642.07     697.9244     697.9244 
Loop time of 264.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.575 hours/ns, 3.775 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    | 263.79     | 263.79     | 263.79     |   0.0 | 99.59
Neigh   | 0.16134    | 0.16134    | 0.16134    |   0.0 |  0.06
Comm    | 0.13334    | 0.13334    | 0.13334    |   0.0 |  0.05
Output  | 0.00017592 | 0.00017592 | 0.00017592 |   0.0 |  0.00
Modify  | 0.69003    | 0.69003    | 0.69003    |   0.0 |  0.26
Other   |            | 0.09425    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4765.00 ave        4765 max        4765 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:      218438.0 ave      218438 max      218438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218438
Ave neighs/atom = 54.609500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.140759697994, Press = 0.38104866873218
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7806.6755   -7806.6755   -7981.0129   -7981.0129    337.26755    337.26755    124642.07    124642.07     697.9244     697.9244 
   17000   -7803.8605   -7803.8605   -7975.7454   -7975.7454    332.52291    332.52291    124807.06    124807.06    461.40342    461.40342 
Loop time of 256.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.290 hours/ns, 3.896 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    | 255.6      | 255.6      | 255.6      |   0.0 | 99.59
Neigh   | 0.15731    | 0.15731    | 0.15731    |   0.0 |  0.06
Comm    | 0.12833    | 0.12833    | 0.12833    |   0.0 |  0.05
Output  | 0.00017681 | 0.00017681 | 0.00017681 |   0.0 |  0.00
Modify  | 0.66506    | 0.66506    | 0.66506    |   0.0 |  0.26
Other   |            | 0.09295    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4762.00 ave        4762 max        4762 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:      218234.0 ave      218234 max      218234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218234
Ave neighs/atom = 54.558500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.063717770334, Press = 0.633132404863947
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7803.8605   -7803.8605   -7975.7454   -7975.7454    332.52291    332.52291    124807.06    124807.06    461.40342    461.40342 
   18000   -7807.8235   -7807.8235   -7977.1855   -7977.1855    327.64215    327.64215    124903.12    124903.12   -77.995469   -77.995469 
Loop time of 256.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.145 hours/ns, 3.904 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.08     | 255.08     | 255.08     |   0.0 | 99.59
Neigh   | 0.15728    | 0.15728    | 0.15728    |   0.0 |  0.06
Comm    | 0.12702    | 0.12702    | 0.12702    |   0.0 |  0.05
Output  | 0.00022646 | 0.00022646 | 0.00022646 |   0.0 |  0.00
Modify  | 0.66311    | 0.66311    | 0.66311    |   0.0 |  0.26
Other   |            | 0.09497    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4815.00 ave        4815 max        4815 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:      218404.0 ave      218404 max      218404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218404
Ave neighs/atom = 54.601000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.00082837335, Press = 1.24615086434484
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7807.8235   -7807.8235   -7977.1855   -7977.1855    327.64215    327.64215    124903.12    124903.12   -77.995469   -77.995469 
   19000   -7801.7815   -7801.7815   -7977.5816   -7977.5816    340.09715    340.09715    124818.29    124818.29    249.81852    249.81852 
Loop time of 255.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.070 hours/ns, 3.909 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    | 254.81     | 254.81     | 254.81     |   0.0 | 99.59
Neigh   | 0.15718    | 0.15718    | 0.15718    |   0.0 |  0.06
Comm    | 0.12631    | 0.12631    | 0.12631    |   0.0 |  0.05
Output  | 0.0001763  | 0.0001763  | 0.0001763  |   0.0 |  0.00
Modify  | 0.66384    | 0.66384    | 0.66384    |   0.0 |  0.26
Other   |            | 0.09497    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4739.00 ave        4739 max        4739 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:      218550.0 ave      218550 max      218550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218550
Ave neighs/atom = 54.637500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.067904944835, Press = 0.317628637983968
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7801.7815   -7801.7815   -7977.5816   -7977.5816    340.09715    340.09715    124818.29    124818.29    249.81852    249.81852 
   20000   -7799.5866   -7799.5866   -7973.9779   -7973.9779    337.37179    337.37179    125091.78    125091.78   -503.56161   -503.56161 
Loop time of 256.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.192 hours/ns, 3.902 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    | 255.25     | 255.25     | 255.25     |   0.0 | 99.59
Neigh   | 0.15716    | 0.15716    | 0.15716    |   0.0 |  0.06
Comm    | 0.12492    | 0.12492    | 0.12492    |   0.0 |  0.05
Output  | 0.00017477 | 0.00017477 | 0.00017477 |   0.0 |  0.00
Modify  | 0.66339    | 0.66339    | 0.66339    |   0.0 |  0.26
Other   |            | 0.09607    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4850.00 ave        4850 max        4850 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:      218382.0 ave      218382 max      218382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218382
Ave neighs/atom = 54.595500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.122393365886, Press = -0.437101982489587
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7799.5866   -7799.5866   -7973.9779   -7973.9779    337.37179    337.37179    125091.78    125091.78   -503.56161   -503.56161 
   21000   -7796.6632   -7796.6632   -7972.4352   -7972.4352    340.04285    340.04285    125182.37    125182.37   -709.47444   -709.47444 
Loop time of 256.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.156 hours/ns, 3.904 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.12     | 255.12     | 255.12     |   0.0 | 99.59
Neigh   | 0.15723    | 0.15723    | 0.15723    |   0.0 |  0.06
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.05
Output  | 0.00017514 | 0.00017514 | 0.00017514 |   0.0 |  0.00
Modify  | 0.66259    | 0.66259    | 0.66259    |   0.0 |  0.26
Other   |            | 0.09609    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4758.00 ave        4758 max        4758 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:      218412.0 ave      218412 max      218412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218412
Ave neighs/atom = 54.603000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.103341560636, Press = 0.621911471733707
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7796.6632   -7796.6632   -7972.4352   -7972.4352    340.04285    340.04285    125182.37    125182.37   -709.47444   -709.47444 
   22000   -7801.7058   -7801.7058   -7976.5595   -7976.5595     338.2664     338.2664    125019.16    125019.16   -424.50243   -424.50243 
Loop time of 255.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.849 hours/ns, 3.921 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.01     | 254.01     | 254.01     |   0.0 | 99.59
Neigh   | 0.15716    | 0.15716    | 0.15716    |   0.0 |  0.06
Comm    | 0.12608    | 0.12608    | 0.12608    |   0.0 |  0.05
Output  | 0.00022375 | 0.00022375 | 0.00022375 |   0.0 |  0.00
Modify  | 0.66477    | 0.66477    | 0.66477    |   0.0 |  0.26
Other   |            | 0.09453    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4832.00 ave        4832 max        4832 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:      218416.0 ave      218416 max      218416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218416
Ave neighs/atom = 54.604000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.157928750429, Press = 0.538462535216013
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7801.7058   -7801.7058   -7976.5595   -7976.5595     338.2664     338.2664    125019.16    125019.16   -424.50243   -424.50243 
   23000   -7803.6249   -7803.6249   -7976.3396   -7976.3396    334.12833    334.12833    124930.16    124930.16   -52.519309   -52.519309 
Loop time of 256.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.179 hours/ns, 3.902 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.21     | 255.21     | 255.21     |   0.0 | 99.60
Neigh   | 0.15681    | 0.15681    | 0.15681    |   0.0 |  0.06
Comm    | 0.12493    | 0.12493    | 0.12493    |   0.0 |  0.05
Output  | 0.00017721 | 0.00017721 | 0.00017721 |   0.0 |  0.00
Modify  | 0.66038    | 0.66038    | 0.66038    |   0.0 |  0.26
Other   |            | 0.09466    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4836.00 ave        4836 max        4836 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:      218376.0 ave      218376 max      218376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218376
Ave neighs/atom = 54.594000
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119000421161, Press = 0.451482815042388
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7803.6249   -7803.6249   -7976.3396   -7976.3396    334.12833    334.12833    124930.16    124930.16   -52.519309   -52.519309 
   24000   -7802.5482   -7802.5482   -7974.0607   -7974.0607     331.8026     331.8026    125020.39    125020.39   -271.19196   -271.19196 
Loop time of 255.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.958 hours/ns, 3.915 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.42     | 254.42     | 254.42     |   0.0 | 99.60
Neigh   | 0.15644    | 0.15644    | 0.15644    |   0.0 |  0.06
Comm    | 0.12234    | 0.12234    | 0.12234    |   0.0 |  0.05
Output  | 0.00017592 | 0.00017592 | 0.00017592 |   0.0 |  0.00
Modify  | 0.65823    | 0.65823    | 0.65823    |   0.0 |  0.26
Other   |            | 0.09513    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4728.00 ave        4728 max        4728 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:      218566.0 ave      218566 max      218566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218566
Ave neighs/atom = 54.641500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.117548893902, Press = 0.238844750344124
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7802.5482   -7802.5482   -7974.0607   -7974.0607     331.8026     331.8026    125020.39    125020.39   -271.19196   -271.19196 
   25000   -7806.2561   -7806.2561   -7979.7824   -7979.7824    335.69843    335.69843    124705.77    124705.77    534.68052    534.68052 
Loop time of 255.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.003 hours/ns, 3.912 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    | 254.57     | 254.57     | 254.57     |   0.0 | 99.59
Neigh   | 0.15702    | 0.15702    | 0.15702    |   0.0 |  0.06
Comm    | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.05
Output  | 0.00017442 | 0.00017442 | 0.00017442 |   0.0 |  0.00
Modify  | 0.6605     | 0.6605     | 0.6605     |   0.0 |  0.26
Other   |            | 0.09528    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 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:      218438.0 ave      218438 max      218438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218438
Ave neighs/atom = 54.609500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
124883.708881384

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0