# 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 3.61472986638546*${_u_distance}
variable latticeconst_converted equal 3.61472986638546*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472986638546
Lattice spacing in x,y,z = 3.6147299 3.6147299 3.6147299
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 (36.147299 36.147299 36.147299)
  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 (36.147299 36.147299 36.147299)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_NN_Johnson_1988_Cu__MO_887933271505_003
WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161)
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47231.0436657989    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47231.0436657989*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47231.0436657989 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_887933271505_003#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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47231.044    47231.044    2959.2753    2959.2753 
    1000   -13981.851   -13981.851   -14114.937   -14114.937    257.46395    257.46395     47768.93     47768.93    134.11081    134.11081 
Loop time of 30.1638 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.864 ns/day, 8.379 hours/ns, 33.152 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.081     | 29.081     | 29.081     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1881     | 0.1881     | 0.1881     |   0.0 |  0.62
Output  | 0.00035271 | 0.00035271 | 0.00035271 |   0.0 |  0.00
Modify  | 0.79252    | 0.79252    | 0.79252    |   0.0 |  2.63
Other   |            | 0.1022     |            |       |  0.34

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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13981.851   -13981.851   -14114.937   -14114.937    257.46395    257.46395     47768.93     47768.93    134.11081    134.11081 
    2000     -13994.2     -13994.2   -14120.027   -14120.027    243.42272    243.42272    47743.521    47743.521   -209.13134   -209.13134 
Loop time of 31.5292 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.740 ns/day, 8.758 hours/ns, 31.717 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.416     | 30.416     | 30.416     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17806    | 0.17806    | 0.17806    |   0.0 |  0.56
Output  | 0.00023489 | 0.00023489 | 0.00023489 |   0.0 |  0.00
Modify  | 0.83247    | 0.83247    | 0.83247    |   0.0 |  2.64
Other   |            | 0.102      |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5301.00 ave        5301 max        5301 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:      218752.0 ave      218752 max      218752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218752
Ave neighs/atom = 54.688000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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     -13994.2     -13994.2   -14120.027   -14120.027    243.42272    243.42272    47743.521    47743.521   -209.13134   -209.13134 
    3000   -13984.586   -13984.586    -14116.48    -14116.48    255.15614    255.15614    47746.455    47746.455    276.47069    276.47069 
Loop time of 31.4149 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.750 ns/day, 8.726 hours/ns, 31.832 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.321     | 30.321     | 30.321     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17549    | 0.17549    | 0.17549    |   0.0 |  0.56
Output  | 0.000217   | 0.000217   | 0.000217   |   0.0 |  0.00
Modify  | 0.81696    | 0.81696    | 0.81696    |   0.0 |  2.60
Other   |            | 0.1016     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5321.00 ave        5321 max        5321 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:      218520.0 ave      218520 max      218520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218520
Ave neighs/atom = 54.630000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13984.586   -13984.586    -14116.48    -14116.48    255.15614    255.15614    47746.455    47746.455    276.47069    276.47069 
    4000   -13987.639   -13987.639   -14118.323   -14118.323    252.81678    252.81678    47729.754    47729.754    460.85732    460.85732 
Loop time of 30.7575 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.809 ns/day, 8.544 hours/ns, 32.512 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.693     | 29.693     | 29.693     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17259    | 0.17259    | 0.17259    |   0.0 |  0.56
Output  | 0.00021883 | 0.00021883 | 0.00021883 |   0.0 |  0.00
Modify  | 0.79334    | 0.79334    | 0.79334    |   0.0 |  2.58
Other   |            | 0.09853    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5372.00 ave        5372 max        5372 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:      218240.0 ave      218240 max      218240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218240
Ave neighs/atom = 54.560000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13987.639   -13987.639   -14118.323   -14118.323    252.81678    252.81678    47729.754    47729.754    460.85732    460.85732 
    5000   -13990.444   -13990.444   -14120.654   -14120.654    251.90044    251.90044    47741.936    47741.936    108.66103    108.66103 
Loop time of 30.4286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.839 ns/day, 8.452 hours/ns, 32.864 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.353     | 29.353     | 29.353     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17434    | 0.17434    | 0.17434    |   0.0 |  0.57
Output  | 0.00021191 | 0.00021191 | 0.00021191 |   0.0 |  0.00
Modify  | 0.80148    | 0.80148    | 0.80148    |   0.0 |  2.63
Other   |            | 0.09979    |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5331.00 ave        5331 max        5331 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:      218336.0 ave      218336 max      218336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218336
Ave neighs/atom = 54.584000
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 = 254.249775392833, Press = -205.863362568601
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13990.444   -13990.444   -14120.654   -14120.654    251.90044    251.90044    47741.936    47741.936    108.66103    108.66103 
    6000   -13983.071   -13983.071   -14115.254   -14115.254    255.71758    255.71758    47767.988    47767.988   -352.88405   -352.88405 
Loop time of 30.3611 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.846 ns/day, 8.434 hours/ns, 32.937 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.303     | 29.303     | 29.303     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16544    | 0.16544    | 0.16544    |   0.0 |  0.54
Output  | 0.00019148 | 0.00019148 | 0.00019148 |   0.0 |  0.00
Modify  | 0.79306    | 0.79306    | 0.79306    |   0.0 |  2.61
Other   |            | 0.09908    |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5343.00 ave        5343 max        5343 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:      218546.0 ave      218546 max      218546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218546
Ave neighs/atom = 54.636500
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 = 253.28023437549, Press = -21.5523813342377
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13983.071   -13983.071   -14115.254   -14115.254    255.71758    255.71758    47767.988    47767.988   -352.88405   -352.88405 
    7000   -13992.275   -13992.275   -14120.987   -14120.987    249.00049    249.00049    47757.514    47757.514   -440.29932   -440.29932 
Loop time of 30.5048 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.832 ns/day, 8.474 hours/ns, 32.782 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.434     | 29.434     | 29.434     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16894    | 0.16894    | 0.16894    |   0.0 |  0.55
Output  | 0.00018309 | 0.00018309 | 0.00018309 |   0.0 |  0.00
Modify  | 0.8028     | 0.8028     | 0.8028     |   0.0 |  2.63
Other   |            | 0.09866    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5335.00 ave        5335 max        5335 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:      218092.0 ave      218092 max      218092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218092
Ave neighs/atom = 54.523000
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 = 253.07273026812, Press = 10.7717481248675
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13992.275   -13992.275   -14120.987   -14120.987    249.00049    249.00049    47757.514    47757.514   -440.29932   -440.29932 
    8000     -13989.3     -13989.3   -14121.194   -14121.194     255.1591     255.1591    47684.215    47684.215    1643.6571    1643.6571 
Loop time of 30.9676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.602 hours/ns, 32.292 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.882     | 29.882     | 29.882     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16858    | 0.16858    | 0.16858    |   0.0 |  0.54
Output  | 0.00019897 | 0.00019897 | 0.00019897 |   0.0 |  0.00
Modify  | 0.81615    | 0.81615    | 0.81615    |   0.0 |  2.64
Other   |            | 0.1003     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5336.00 ave        5336 max        5336 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:      218548.0 ave      218548 max      218548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218548
Ave neighs/atom = 54.637000
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 = 253.220759230551, Press = -0.583315801784477
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -13989.3     -13989.3   -14121.194   -14121.194     255.1591     255.1591    47684.215    47684.215    1643.6571    1643.6571 
    9000   -13986.974   -13986.974   -14117.964   -14117.964    253.40882    253.40882    47752.304    47752.304    -128.2829    -128.2829 
Loop time of 30.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.560 hours/ns, 32.451 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.748     | 29.748     | 29.748     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16168    | 0.16168    | 0.16168    |   0.0 |  0.52
Output  | 0.00019692 | 0.00019692 | 0.00019692 |   0.0 |  0.00
Modify  | 0.80483    | 0.80483    | 0.80483    |   0.0 |  2.61
Other   |            | 0.1009     |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5262.00 ave        5262 max        5262 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:      218512.0 ave      218512 max      218512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218512
Ave neighs/atom = 54.628000
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 = 252.864288110859, Press = -13.7741363795429
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13986.974   -13986.974   -14117.964   -14117.964    253.40882    253.40882    47752.304    47752.304    -128.2829    -128.2829 
   10000   -13983.219   -13983.219   -14116.547   -14116.547     257.9324     257.9324    47808.388    47808.388   -1438.5421   -1438.5421 
Loop time of 30.4544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.837 ns/day, 8.460 hours/ns, 32.836 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.394     | 29.394     | 29.394     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16606    | 0.16606    | 0.16606    |   0.0 |  0.55
Output  | 0.0001885  | 0.0001885  | 0.0001885  |   0.0 |  0.00
Modify  | 0.79731    | 0.79731    | 0.79731    |   0.0 |  2.62
Other   |            | 0.09716    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5280.00 ave        5280 max        5280 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:      218264.0 ave      218264 max      218264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218264
Ave neighs/atom = 54.566000
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 = 253.098057411468, Press = -2.19762870299796
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13983.219   -13983.219   -14116.547   -14116.547     257.9324     257.9324    47808.388    47808.388   -1438.5421   -1438.5421 
   11000   -13988.866   -13988.866   -14118.724   -14118.724     251.2173     251.2173    47746.015    47746.015   -5.2215285   -5.2215285 
Loop time of 30.1872 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.862 ns/day, 8.385 hours/ns, 33.127 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.128     | 29.128     | 29.128     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16996    | 0.16996    | 0.16996    |   0.0 |  0.56
Output  | 0.0001918  | 0.0001918  | 0.0001918  |   0.0 |  0.00
Modify  | 0.79395    | 0.79395    | 0.79395    |   0.0 |  2.63
Other   |            | 0.0954     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5295.00 ave        5295 max        5295 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:      218190.0 ave      218190 max      218190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218190
Ave neighs/atom = 54.547500
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 = 253.161357402894, Press = 2.76425314982597
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13988.866   -13988.866   -14118.724   -14118.724     251.2173     251.2173    47746.015    47746.015   -5.2215285   -5.2215285 
   12000   -13990.337   -13990.337   -14121.052   -14121.052    252.87578    252.87578    47729.793    47729.793    396.98123    396.98123 
Loop time of 30.5464 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.828 ns/day, 8.485 hours/ns, 32.737 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.469     | 29.469     | 29.469     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16954    | 0.16954    | 0.16954    |   0.0 |  0.56
Output  | 0.00018971 | 0.00018971 | 0.00018971 |   0.0 |  0.00
Modify  | 0.80737    | 0.80737    | 0.80737    |   0.0 |  2.64
Other   |            | 0.1001     |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5261.00 ave        5261 max        5261 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:      218182.0 ave      218182 max      218182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218182
Ave neighs/atom = 54.545500
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 = 253.173878108611, Press = -1.1976463351481
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13990.337   -13990.337   -14121.052   -14121.052    252.87578    252.87578    47729.793    47729.793    396.98123    396.98123 
   13000    -13989.75    -13989.75   -14120.107   -14120.107    252.18362    252.18362    47751.739    47751.739   -205.68076   -205.68076 
Loop time of 30.4729 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.816 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.42      | 29.42      | 29.42      |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16246    | 0.16246    | 0.16246    |   0.0 |  0.53
Output  | 0.00023262 | 0.00023262 | 0.00023262 |   0.0 |  0.00
Modify  | 0.7911     | 0.7911     | 0.7911     |   0.0 |  2.60
Other   |            | 0.09858    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5267.00 ave        5267 max        5267 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:      218352.0 ave      218352 max      218352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218352
Ave neighs/atom = 54.588000
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 = 253.113263991508, Press = -4.30836131492672
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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    -13989.75    -13989.75   -14120.107   -14120.107    252.18362    252.18362    47751.739    47751.739   -205.68076   -205.68076 
   14000   -13991.926   -13991.926   -14120.081   -14120.081    247.92588    247.92588    47756.308    47756.308   -505.74024   -505.74024 
Loop time of 29.7271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.906 ns/day, 8.258 hours/ns, 33.639 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.709     | 28.709     | 28.709     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15908    | 0.15908    | 0.15908    |   0.0 |  0.54
Output  | 0.00019756 | 0.00019756 | 0.00019756 |   0.0 |  0.00
Modify  | 0.76262    | 0.76262    | 0.76262    |   0.0 |  2.57
Other   |            | 0.09655    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5324.00 ave        5324 max        5324 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:      218256.0 ave      218256 max      218256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218256
Ave neighs/atom = 54.564000
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 = 253.109829573572, Press = 1.19788455500967
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13991.926   -13991.926   -14120.081   -14120.081    247.92588    247.92588    47756.308    47756.308   -505.74024   -505.74024 
   15000    -13990.91    -13990.91   -14119.403   -14119.403    248.57806    248.57806    47741.781    47741.781    203.57292    203.57292 
Loop time of 30.1296 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.868 ns/day, 8.369 hours/ns, 33.190 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.082     | 29.082     | 29.082     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17055    | 0.17055    | 0.17055    |   0.0 |  0.57
Output  | 0.00020144 | 0.00020144 | 0.00020144 |   0.0 |  0.00
Modify  | 0.78236    | 0.78236    | 0.78236    |   0.0 |  2.60
Other   |            | 0.09417    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5329.00 ave        5329 max        5329 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:      218208.0 ave      218208 max      218208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218208
Ave neighs/atom = 54.552000
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 = 253.009261313692, Press = -1.26543329477063
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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    -13990.91    -13990.91   -14119.403   -14119.403    248.57806    248.57806    47741.781    47741.781    203.57292    203.57292 
   16000   -13986.437   -13986.437   -14116.649   -14116.649    251.90343    251.90343    47766.595    47766.595    -323.2956    -323.2956 
Loop time of 29.9354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.886 ns/day, 8.315 hours/ns, 33.405 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.911     | 28.911     | 28.911     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15876    | 0.15876    | 0.15876    |   0.0 |  0.53
Output  | 0.00019261 | 0.00019261 | 0.00019261 |   0.0 |  0.00
Modify  | 0.76687    | 0.76687    | 0.76687    |   0.0 |  2.56
Other   |            | 0.09807    |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5359.00 ave        5359 max        5359 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:      218552.0 ave      218552 max      218552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218552
Ave neighs/atom = 54.638000
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 = 253.009166887273, Press = 0.549638902230202
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13986.437   -13986.437   -14116.649   -14116.649    251.90343    251.90343    47766.595    47766.595    -323.2956    -323.2956 
   17000   -13986.524   -13986.524   -14116.759   -14116.759    251.94857    251.94857    47737.124    47737.124    310.30878    310.30878 
Loop time of 30.4516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.837 ns/day, 8.459 hours/ns, 32.839 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.384     | 29.384     | 29.384     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16858    | 0.16858    | 0.16858    |   0.0 |  0.55
Output  | 0.00022737 | 0.00022737 | 0.00022737 |   0.0 |  0.00
Modify  | 0.8006     | 0.8006     | 0.8006     |   0.0 |  2.63
Other   |            | 0.09828    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5285.00 ave        5285 max        5285 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 = 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 = 253.093071760906, Press = -1.61131541976562
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13986.524   -13986.524   -14116.759   -14116.759    251.94857    251.94857    47737.124    47737.124    310.30878    310.30878 
   18000   -13987.292   -13987.292    -14115.04    -14115.04    247.13637    247.13637    47800.279    47800.279   -1115.8235   -1115.8235 
Loop time of 30.6391 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.820 ns/day, 8.511 hours/ns, 32.638 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.578     | 29.578     | 29.578     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16439    | 0.16439    | 0.16439    |   0.0 |  0.54
Output  | 0.00018417 | 0.00018417 | 0.00018417 |   0.0 |  0.00
Modify  | 0.79771    | 0.79771    | 0.79771    |   0.0 |  2.60
Other   |            | 0.09909    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5309.00 ave        5309 max        5309 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:      218162.0 ave      218162 max      218162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218162
Ave neighs/atom = 54.540500
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 = 252.986322731111, Press = 0.659311568329865
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13987.292   -13987.292    -14115.04    -14115.04    247.13637    247.13637    47800.279    47800.279   -1115.8235   -1115.8235 
   19000   -13993.027   -13993.027   -14122.431   -14122.431    250.34099    250.34099    47703.389    47703.389     929.8057     929.8057 
Loop time of 29.9082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.308 hours/ns, 33.436 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.87      | 28.87      | 28.87      |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16339    | 0.16339    | 0.16339    |   0.0 |  0.55
Output  | 0.00019379 | 0.00019379 | 0.00019379 |   0.0 |  0.00
Modify  | 0.77822    | 0.77822    | 0.77822    |   0.0 |  2.60
Other   |            | 0.09672    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5281.00 ave        5281 max        5281 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:      218144.0 ave      218144 max      218144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218144
Ave neighs/atom = 54.536000
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 = 252.962782144357, Press = 0.838530284869573
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13993.027   -13993.027   -14122.431   -14122.431    250.34099    250.34099    47703.389    47703.389     929.8057     929.8057 
   20000   -13992.477   -13992.477   -14125.201   -14125.201    256.76319    256.76319      47710.4      47710.4    711.65784    711.65784 
Loop time of 31.4176 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.750 ns/day, 8.727 hours/ns, 31.829 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.305     | 30.305     | 30.305     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1821     | 0.1821     | 0.1821     |   0.0 |  0.58
Output  | 0.00025982 | 0.00025982 | 0.00025982 |   0.0 |  0.00
Modify  | 0.83082    | 0.83082    | 0.83082    |   0.0 |  2.64
Other   |            | 0.0991     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5270.00 ave        5270 max        5270 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:      218328.0 ave      218328 max      218328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218328
Ave neighs/atom = 54.582000
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 = 252.948838477838, Press = -1.4005190842343
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13992.477   -13992.477   -14125.201   -14125.201    256.76319    256.76319      47710.4      47710.4    711.65784    711.65784 
   21000   -13987.729   -13987.729   -14116.964   -14116.964    250.01391    250.01391    47765.237    47765.237   -347.31978   -347.31978 
Loop time of 31.5172 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.425     | 30.425     | 30.425     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16869    | 0.16869    | 0.16869    |   0.0 |  0.54
Output  | 0.00018141 | 0.00018141 | 0.00018141 |   0.0 |  0.00
Modify  | 0.82314    | 0.82314    | 0.82314    |   0.0 |  2.61
Other   |            | 0.1001     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5272.00 ave        5272 max        5272 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:      218492.0 ave      218492 max      218492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218492
Ave neighs/atom = 54.623000
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 = 252.97018288964, Press = -3.65339961519217
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13987.729   -13987.729   -14116.964   -14116.964    250.01391    250.01391    47765.237    47765.237   -347.31978   -347.31978 
   22000    -13984.49    -13984.49   -14116.732   -14116.732     255.8323     255.8323     47847.02     47847.02   -2674.2007   -2674.2007 
Loop time of 30.5967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.824 ns/day, 8.499 hours/ns, 32.683 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.526     | 29.526     | 29.526     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1688     | 0.1688     | 0.1688     |   0.0 |  0.55
Output  | 0.00019363 | 0.00019363 | 0.00019363 |   0.0 |  0.00
Modify  | 0.8024     | 0.8024     | 0.8024     |   0.0 |  2.62
Other   |            | 0.09885    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5248.00 ave        5248 max        5248 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:      218256.0 ave      218256 max      218256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218256
Ave neighs/atom = 54.564000
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 = 252.987218002199, Press = 0.758188717478581
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13984.49    -13984.49   -14116.732   -14116.732     255.8323     255.8323     47847.02     47847.02   -2674.2007   -2674.2007 
   23000   -13984.981   -13984.981   -14116.906   -14116.906    255.21869    255.21869    47719.439    47719.439    1121.5721    1121.5721 
Loop time of 30.4565 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.837 ns/day, 8.460 hours/ns, 32.834 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.41      | 29.41      | 29.41      |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16254    | 0.16254    | 0.16254    |   0.0 |  0.53
Output  | 0.00026065 | 0.00026065 | 0.00026065 |   0.0 |  0.00
Modify  | 0.78587    | 0.78587    | 0.78587    |   0.0 |  2.58
Other   |            | 0.09797    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5267.00 ave        5267 max        5267 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:      218058.0 ave      218058 max      218058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218058
Ave neighs/atom = 54.514500
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 = 253.009229964155, Press = 0.788989500054518
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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   -13984.981   -13984.981   -14116.906   -14116.906    255.21869    255.21869    47719.439    47719.439    1121.5721    1121.5721 
   24000   -13987.807   -13987.807   -14118.945   -14118.945    253.69377    253.69377    47729.931    47729.931    267.14779    267.14779 
Loop time of 30.3962 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.842 ns/day, 8.443 hours/ns, 32.899 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.334     | 29.334     | 29.334     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17222    | 0.17222    | 0.17222    |   0.0 |  0.57
Output  | 0.00018519 | 0.00018519 | 0.00018519 |   0.0 |  0.00
Modify  | 0.79545    | 0.79545    | 0.79545    |   0.0 |  2.62
Other   |            | 0.09429    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5295.00 ave        5295 max        5295 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:      218486.0 ave      218486 max      218486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218486
Ave neighs/atom = 54.621500
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 = 252.96898321102, Press = -1.98481751540679
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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 
   24000   -13987.807   -13987.807   -14118.945   -14118.945    253.69377    253.69377    47729.931    47729.931    267.14779    267.14779 
   25000   -13986.214   -13986.214   -14116.545   -14116.545     252.1334     252.1334    47780.958    47780.958   -719.28653   -719.28653 
Loop time of 30.4755 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.813 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.417     | 29.417     | 29.417     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16982    | 0.16982    | 0.16982    |   0.0 |  0.56
Output  | 0.0002297  | 0.0002297  | 0.0002297  |   0.0 |  0.00
Modify  | 0.79075    | 0.79075    | 0.79075    |   0.0 |  2.59
Other   |            | 0.09742    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5293.00 ave        5293 max        5293 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:      218076.0 ave      218076 max      218076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218076
Ave neighs/atom = 54.519000
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 = 252.99360465609, Press = -1.46245824300969
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      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 
   25000   -13986.214   -13986.214   -14116.545   -14116.545     252.1334     252.1334    47780.958    47780.958   -719.28653   -719.28653 
   26000   -13988.827   -13988.827   -14119.513   -14119.513    252.81977    252.81977    47751.052    47751.052     -82.3318     -82.3318 
Loop time of 30.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.863 ns/day, 8.383 hours/ns, 33.136 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.156     | 29.156     | 29.156     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15602    | 0.15602    | 0.15602    |   0.0 |  0.52
Output  | 0.00018438 | 0.00018438 | 0.00018438 |   0.0 |  0.00
Modify  | 0.76976    | 0.76976    | 0.76976    |   0.0 |  2.55
Other   |            | 0.09744    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5273.00 ave        5273 max        5273 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:      218324.0 ave      218324 max      218324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218324
Ave neighs/atom = 54.581000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47748.1966157707

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0