# 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 3.5213917419314393*${_u_distance}
variable latticeconst_converted equal 3.5213917419314393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174193144
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9611745232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9611745232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9611745232 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_744610363128_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17669.144     -17669.144     -17800         -17800          253.15         253.15         43665.961      43665.961      3200.8839      3200.8839    
      1000  -17530.451     -17530.451     -17659.848     -17659.848      250.32639      250.32639      44123.031      44123.031     -1902.8394     -1902.8394    
Loop time of 58.8094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.336 hours/ns, 17.004 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.653     | 58.653     | 58.653     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022513   | 0.022513   | 0.022513   |   0.0 |  0.04
Output  | 0.00018048 | 0.00018048 | 0.00018048 |   0.0 |  0.00
Modify  | 0.12317    | 0.12317    | 0.12317    |   0.0 |  0.21
Other   |            | 0.0108     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17530.451     -17530.451     -17659.848     -17659.848      250.32639      250.32639      44123.031      44123.031     -1902.8394     -1902.8394    
      2000  -17537.692     -17537.692     -17669.891     -17669.891      255.74818      255.74818      44039.562      44039.562      665.52767      665.52767    
Loop time of 76.5542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.265 hours/ns, 13.063 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.402     | 76.402     | 76.402     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022881   | 0.022881   | 0.022881   |   0.0 |  0.03
Output  | 7.2426e-05 | 7.2426e-05 | 7.2426e-05 |   0.0 |  0.00
Modify  | 0.11827    | 0.11827    | 0.11827    |   0.0 |  0.15
Other   |            | 0.0105     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6111 ave        6111 max        6111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540790 ave      540790 max      540790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540790
Ave neighs/atom = 135.1975
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17537.692     -17537.692     -17669.891     -17669.891      255.74818      255.74818      44039.562      44039.562      665.52767      665.52767    
      3000  -17537.404     -17537.404     -17669.877     -17669.877      256.27807      256.27807      44055.097      44055.097      44.370234      44.370234    
Loop time of 76.5894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.275 hours/ns, 13.057 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.438     | 76.438     | 76.438     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022841   | 0.022841   | 0.022841   |   0.0 |  0.03
Output  | 7.0523e-05 | 7.0523e-05 | 7.0523e-05 |   0.0 |  0.00
Modify  | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.15
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6130 ave        6130 max        6130 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540944 ave      540944 max      540944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540944
Ave neighs/atom = 135.236
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17537.404     -17537.404     -17669.877     -17669.877      256.27807      256.27807      44055.097      44055.097      44.370234      44.370234    
      4000  -17535.075     -17535.075     -17667.369     -17667.369      255.93224      255.93224      44077.117      44077.117     -671.10703     -671.10703    
Loop time of 76.4939 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.248 hours/ns, 13.073 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.342     | 76.342     | 76.342     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022836   | 0.022836   | 0.022836   |   0.0 |  0.03
Output  | 7.2406e-05 | 7.2406e-05 | 7.2406e-05 |   0.0 |  0.00
Modify  | 0.11828    | 0.11828    | 0.11828    |   0.0 |  0.15
Other   |            | 0.01047    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6115 ave        6115 max        6115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540860 ave      540860 max      540860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540860
Ave neighs/atom = 135.215
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17535.075     -17535.075     -17667.369     -17667.369      255.93224      255.93224      44077.117      44077.117     -671.10703     -671.10703    
      5000  -17539.584     -17539.584     -17671.323     -17671.323      254.85726      254.85726      44048.813      44048.813      69.511004      69.511004    
Loop time of 76.4426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.234 hours/ns, 13.082 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.29      | 76.29      | 76.29      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023054   | 0.023054   | 0.023054   |   0.0 |  0.03
Output  | 5.826e-05  | 5.826e-05  | 5.826e-05  |   0.0 |  0.00
Modify  | 0.11884    | 0.11884    | 0.11884    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6141 ave        6141 max        6141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540972 ave      540972 max      540972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540972
Ave neighs/atom = 135.243
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 = 253.139000477507, Press = 174.335455099845
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17539.584     -17539.584     -17671.323     -17671.323      254.85726      254.85726      44048.813      44048.813      69.511004      69.511004    
      6000  -17534.457     -17534.457     -17665.749     -17665.749      253.99214      253.99214      44055.087      44055.087      362.47116      362.47116    
Loop time of 76.2063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.168 hours/ns, 13.122 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.051     | 76.051     | 76.051     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022796   | 0.022796   | 0.022796   |   0.0 |  0.03
Output  | 5.1086e-05 | 5.1086e-05 | 5.1086e-05 |   0.0 |  0.00
Modify  | 0.12232    | 0.12232    | 0.12232    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6126 ave        6126 max        6126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540952 ave      540952 max      540952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540952
Ave neighs/atom = 135.238
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 = 252.840714509033, Press = -16.7082184242676
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17534.457     -17534.457     -17665.749     -17665.749      253.99214      253.99214      44055.087      44055.087      362.47116      362.47116    
      7000  -17539.787     -17539.787     -17669.394     -17669.394      250.73422      250.73422      44083.057      44083.057     -1141.0075     -1141.0075    
Loop time of 76.4497 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.236 hours/ns, 13.081 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.294     | 76.294     | 76.294     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023039   | 0.023039   | 0.023039   |   0.0 |  0.03
Output  | 5.2117e-05 | 5.2117e-05 | 5.2117e-05 |   0.0 |  0.00
Modify  | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.16
Other   |            | 0.0106     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6188 ave        6188 max        6188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540948 ave      540948 max      540948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540948
Ave neighs/atom = 135.237
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 = 253.074862160629, Press = 18.5244953436709
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17539.787     -17539.787     -17669.394     -17669.394      250.73422      250.73422      44083.057      44083.057     -1141.0075     -1141.0075    
      8000  -17536.136     -17536.136     -17667.831     -17667.831      254.77223      254.77223      44004.7        44004.7        2283.0886      2283.0886    
Loop time of 76.4479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.236 hours/ns, 13.081 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.292     | 76.292     | 76.292     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022629   | 0.022629   | 0.022629   |   0.0 |  0.03
Output  | 5.6195e-05 | 5.6195e-05 | 5.6195e-05 |   0.0 |  0.00
Modify  | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.16
Other   |            | 0.01049    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6066 ave        6066 max        6066 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541000 ave      541000 max      541000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541000
Ave neighs/atom = 135.25
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 = 252.954414692197, Press = -10.2265148148208
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17536.136     -17536.136     -17667.831     -17667.831      254.77223      254.77223      44004.7        44004.7        2283.0886      2283.0886    
      9000  -17541.212     -17541.212     -17668.246     -17668.246      245.75634      245.75634      44079.869      44079.869     -944.38888     -944.38888    
Loop time of 76.5912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.435     | 76.435     | 76.435     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023015   | 0.023015   | 0.023015   |   0.0 |  0.03
Output  | 5.1096e-05 | 5.1096e-05 | 5.1096e-05 |   0.0 |  0.00
Modify  | 0.12226    | 0.12226    | 0.12226    |   0.0 |  0.16
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6191 ave        6191 max        6191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541140 ave      541140 max      541140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541140
Ave neighs/atom = 135.285
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 = 252.6374207046, Press = 2.76580010329329
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17541.212     -17541.212     -17668.246     -17668.246      245.75634      245.75634      44079.869      44079.869     -944.38888     -944.38888    
     10000  -17535.868     -17535.868     -17666.461     -17666.461      252.64123      252.64123      44035.742      44035.742      1168.2595      1168.2595    
Loop time of 76.3119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.198 hours/ns, 13.104 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.157     | 76.157     | 76.157     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022595   | 0.022595   | 0.022595   |   0.0 |  0.03
Output  | 5.0305e-05 | 5.0305e-05 | 5.0305e-05 |   0.0 |  0.00
Modify  | 0.12212    | 0.12212    | 0.12212    |   0.0 |  0.16
Other   |            | 0.01046    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6062 ave        6062 max        6062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540806 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.2015
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 = 252.559143097807, Press = 1.91708078125476
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17535.868     -17535.868     -17666.461     -17666.461      252.64123      252.64123      44035.742      44035.742      1168.2595      1168.2595    
     11000  -17537.822     -17537.822     -17669.873     -17669.873      255.46259      255.46259      44084.865      44084.865     -1190.8385     -1190.8385    
Loop time of 76.4184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.227 hours/ns, 13.086 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.263     | 76.263     | 76.263     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023009   | 0.023009   | 0.023009   |   0.0 |  0.03
Output  | 5.0696e-05 | 5.0696e-05 | 5.0696e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.16
Other   |            | 0.01055    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6200 ave        6200 max        6200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541094 ave      541094 max      541094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541094
Ave neighs/atom = 135.2735
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 = 252.471602832529, Press = -2.49180900933666
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17537.822     -17537.822     -17669.873     -17669.873      255.46259      255.46259      44084.865      44084.865     -1190.8385     -1190.8385    
     12000  -17536.547     -17536.547     -17669.859     -17669.859      257.90208      257.90208      44045.963      44045.963      478.70019      478.70019    
Loop time of 76.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.224 hours/ns, 13.088 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.251     | 76.251     | 76.251     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022648   | 0.022648   | 0.022648   |   0.0 |  0.03
Output  | 4.6588e-05 | 4.6588e-05 | 4.6588e-05 |   0.0 |  0.00
Modify  | 0.12215    | 0.12215    | 0.12215    |   0.0 |  0.16
Other   |            | 0.01051    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6077 ave        6077 max        6077 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540806 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.2015
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 = 252.741521592448, Press = 6.12095425513592
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17536.547     -17536.547     -17669.859     -17669.859      257.90208      257.90208      44045.963      44045.963      478.70019      478.70019    
     13000  -17535.639     -17535.639     -17665.756     -17665.756      251.72132      251.72132      44061.623      44061.623      148.03327      148.03327    
Loop time of 76.2149 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.171 hours/ns, 13.121 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.059     | 76.059     | 76.059     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023058   | 0.023058   | 0.023058   |   0.0 |  0.03
Output  | 5.1186e-05 | 5.1186e-05 | 5.1186e-05 |   0.0 |  0.00
Modify  | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6169 ave        6169 max        6169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540910 ave      540910 max      540910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540910
Ave neighs/atom = 135.2275
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 = 252.857784541099, Press = -3.31249428010738
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17535.639     -17535.639     -17665.756     -17665.756      251.72132      251.72132      44061.623      44061.623      148.03327      148.03327    
     14000  -17538.414     -17538.414     -17668.832     -17668.832      252.30271      252.30271      44073.706      44073.706     -673.95607     -673.95607    
Loop time of 76.4009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.222 hours/ns, 13.089 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.245     | 76.245     | 76.245     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022787   | 0.022787   | 0.022787   |   0.0 |  0.03
Output  | 0.00010225 | 0.00010225 | 0.00010225 |   0.0 |  0.00
Modify  | 0.12217    | 0.12217    | 0.12217    |   0.0 |  0.16
Other   |            | 0.01053    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6100 ave        6100 max        6100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540970 ave      540970 max      540970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540970
Ave neighs/atom = 135.2425
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 = 252.856165004694, Press = 4.68725230356317
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17538.414     -17538.414     -17668.832     -17668.832      252.30271      252.30271      44073.706      44073.706     -673.95607     -673.95607    
     15000  -17534.685     -17534.685     -17666.032     -17666.032      254.09884      254.09884      44029.021      44029.021      1472.1836      1472.1836    
Loop time of 76.4039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.223 hours/ns, 13.088 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.248     | 76.248     | 76.248     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022917   | 0.022917   | 0.022917   |   0.0 |  0.03
Output  | 5.2028e-05 | 5.2028e-05 | 5.2028e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.16
Other   |            | 0.01052    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6123 ave        6123 max        6123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540858 ave      540858 max      540858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540858
Ave neighs/atom = 135.2145
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 = 252.922176809945, Press = -2.1418082104919
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17534.685     -17534.685     -17666.032     -17666.032      254.09884      254.09884      44029.021      44029.021      1472.1836      1472.1836    
     16000  -17538.387     -17538.387     -17666.79      -17666.79       248.40608      248.40608      44118.095      44118.095     -2395.779      -2395.779     
Loop time of 76.3606 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.211 hours/ns, 13.096 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.205     | 76.205     | 76.205     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022787   | 0.022787   | 0.022787   |   0.0 |  0.03
Output  | 4.9563e-05 | 4.9563e-05 | 4.9563e-05 |   0.0 |  0.00
Modify  | 0.12227    | 0.12227    | 0.12227    |   0.0 |  0.16
Other   |            | 0.01057    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6144 ave        6144 max        6144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541152 ave      541152 max      541152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541152
Ave neighs/atom = 135.288
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 = 252.973076509524, Press = 0.779897748393185
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17538.387     -17538.387     -17666.79      -17666.79       248.40608      248.40608      44118.095      44118.095     -2395.779      -2395.779     
     17000  -17536.425     -17536.425     -17667.776     -17667.776      254.10832      254.10832      43996.836      43996.836      2560.8003      2560.8003    
Loop time of 76.3259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.202 hours/ns, 13.102 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.17      | 76.17      | 76.17      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022937   | 0.022937   | 0.022937   |   0.0 |  0.03
Output  | 5.0064e-05 | 5.0064e-05 | 5.0064e-05 |   0.0 |  0.00
Modify  | 0.12213    | 0.12213    | 0.12213    |   0.0 |  0.16
Other   |            | 0.01053    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6121 ave        6121 max        6121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540744 ave      540744 max      540744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540744
Ave neighs/atom = 135.186
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 = 253.039433740601, Press = 2.75937855900838
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17536.425     -17536.425     -17667.776     -17667.776      254.10832      254.10832      43996.836      43996.836      2560.8003      2560.8003    
     18000  -17535.754     -17535.754     -17668.279     -17668.279      256.37841      256.37841      44085.168      44085.168     -1093.9703     -1093.9703    
Loop time of 76.4703 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.242 hours/ns, 13.077 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.315     | 76.315     | 76.315     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02284    | 0.02284    | 0.02284    |   0.0 |  0.03
Output  | 5.0535e-05 | 5.0535e-05 | 5.0535e-05 |   0.0 |  0.00
Modify  | 0.12218    | 0.12218    | 0.12218    |   0.0 |  0.16
Other   |            | 0.01057    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6151 ave        6151 max        6151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541294 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.3235
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 = 252.968698206596, Press = -1.49859030060602
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17535.754     -17535.754     -17668.279     -17668.279      256.37841      256.37841      44085.168      44085.168     -1093.9703     -1093.9703    
     19000  -17540.493     -17540.493     -17670.803     -17670.803      252.09345      252.09345      44050.405      44050.405      80.493823      80.493823    
Loop time of 76.5256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.257 hours/ns, 13.068 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.37      | 76.37      | 76.37      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022746   | 0.022746   | 0.022746   |   0.0 |  0.03
Output  | 5.3881e-05 | 5.3881e-05 | 5.3881e-05 |   0.0 |  0.00
Modify  | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.16
Other   |            | 0.01052    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6114 ave        6114 max        6114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540940 ave      540940 max      540940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540940
Ave neighs/atom = 135.235
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 = 252.909552135943, Press = 1.73292443123709
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17540.493     -17540.493     -17670.803     -17670.803      252.09345      252.09345      44050.405      44050.405      80.493823      80.493823    
     20000  -17534.537     -17534.537     -17666.238     -17666.238      254.78352      254.78352      44064.103      44064.103     -8.5875482     -8.5875482    
Loop time of 76.5062 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.252 hours/ns, 13.071 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.351     | 76.351     | 76.351     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022878   | 0.022878   | 0.022878   |   0.0 |  0.03
Output  | 4.9543e-05 | 4.9543e-05 | 4.9543e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6125 ave        6125 max        6125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540972 ave      540972 max      540972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540972
Ave neighs/atom = 135.243
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 = 252.920007122092, Press = -0.920404597907277
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17534.537     -17534.537     -17666.238     -17666.238      254.78352      254.78352      44064.103      44064.103     -8.5875482     -8.5875482    
     21000  -17534.441     -17534.441     -17667.261     -17667.261      256.95044      256.95044      44081.033      44081.033     -762.31438     -762.31438    
Loop time of 76.5715 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.270 hours/ns, 13.060 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.416     | 76.416     | 76.416     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022903   | 0.022903   | 0.022903   |   0.0 |  0.03
Output  | 5.312e-05  | 5.312e-05  | 5.312e-05  |   0.0 |  0.00
Modify  | 0.12213    | 0.12213    | 0.12213    |   0.0 |  0.16
Other   |            | 0.01057    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6151 ave        6151 max        6151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541014 ave      541014 max      541014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541014
Ave neighs/atom = 135.2535
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 = 252.942266628736, Press = 2.43128989290659
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17534.441     -17534.441     -17667.261     -17667.261      256.95044      256.95044      44081.033      44081.033     -762.31438     -762.31438    
     22000  -17539.069     -17539.069     -17669.98      -17669.98       253.25623      253.25623      44005.065      44005.065      2051.8895      2051.8895    
Loop time of 76.4644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.240 hours/ns, 13.078 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.309     | 76.309     | 76.309     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022675   | 0.022675   | 0.022675   |   0.0 |  0.03
Output  | 5.9602e-05 | 5.9602e-05 | 5.9602e-05 |   0.0 |  0.00
Modify  | 0.12221    | 0.12221    | 0.12221    |   0.0 |  0.16
Other   |            | 0.01051    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6109 ave        6109 max        6109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540860 ave      540860 max      540860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540860
Ave neighs/atom = 135.215
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 = 253.047436321206, Press = -1.80060865702907
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17539.069     -17539.069     -17669.98      -17669.98       253.25623      253.25623      44005.065      44005.065      2051.8895      2051.8895    
     23000  -17535.608     -17535.608     -17666.796     -17666.796      253.79118      253.79118      44107.666      44107.666     -1896.1035     -1896.1035    
Loop time of 76.4658 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.241 hours/ns, 13.078 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.31      | 76.31      | 76.31      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022785   | 0.022785   | 0.022785   |   0.0 |  0.03
Output  | 4.6026e-05 | 4.6026e-05 | 4.6026e-05 |   0.0 |  0.00
Modify  | 0.12236    | 0.12236    | 0.12236    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6137 ave        6137 max        6137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541130 ave      541130 max      541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.2825
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 = 253.036565762834, Press = 0.512396296845976
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17535.608     -17535.608     -17666.796     -17666.796      253.79118      253.79118      44107.666      44107.666     -1896.1035     -1896.1035    
     24000  -17540.666     -17540.666     -17670.918     -17670.918      251.98017      251.98017      44020.294      44020.294      1250.4173      1250.4173    
Loop time of 76.2984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.194 hours/ns, 13.106 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.143     | 76.143     | 76.143     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022884   | 0.022884   | 0.022884   |   0.0 |  0.03
Output  | 5.2829e-05 | 5.2829e-05 | 5.2829e-05 |   0.0 |  0.00
Modify  | 0.12227    | 0.12227    | 0.12227    |   0.0 |  0.16
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6148 ave        6148 max        6148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540728 ave      540728 max      540728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540728
Ave neighs/atom = 135.182
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 = 253.030232864139, Press = 0.974536833383909
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17540.666     -17540.666     -17670.918     -17670.918      251.98017      251.98017      44020.294      44020.294      1250.4173      1250.4173    
     25000  -17535.929     -17535.929     -17667.529     -17667.529      254.5888       254.5888       44079.776      44079.776     -802.74451     -802.74451    
Loop time of 76.5913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.436     | 76.436     | 76.436     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022828   | 0.022828   | 0.022828   |   0.0 |  0.03
Output  | 5.5094e-05 | 5.5094e-05 | 5.5094e-05 |   0.0 |  0.00
Modify  | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6148 ave        6148 max        6148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541202 ave      541202 max      541202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541202
Ave neighs/atom = 135.3005
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 = 252.994791593076, Press = -0.575288819432266
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17535.929     -17535.929     -17667.529     -17667.529      254.5888       254.5888       44079.776      44079.776     -802.74451     -802.74451    
     26000  -17535.906     -17535.906     -17665.071     -17665.071      249.87823      249.87823      44049.928      44049.928      606.08671      606.08671    
Loop time of 76.4605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.239 hours/ns, 13.079 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.305     | 76.305     | 76.305     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023022   | 0.023022   | 0.023022   |   0.0 |  0.03
Output  | 5.3551e-05 | 5.3551e-05 | 5.3551e-05 |   0.0 |  0.00
Modify  | 0.12212    | 0.12212    | 0.12212    |   0.0 |  0.16
Other   |            | 0.01054    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6146 ave        6146 max        6146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       540942 ave      540942 max      540942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540942
Ave neighs/atom = 135.2355
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 = 253.090940687473, Press = 0.961529181440539
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17535.906     -17535.906     -17665.071     -17665.071      249.87823      249.87823      44049.928      44049.928      606.08671      606.08671    
     27000  -17536.803     -17536.803     -17668.148     -17668.148      254.09512      254.09512      44063.381      44063.381     -229.43879     -229.43879    
Loop time of 76.3453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.207 hours/ns, 13.098 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.19      | 76.19      | 76.19      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023003   | 0.023003   | 0.023003   |   0.0 |  0.03
Output  | 4.6207e-05 | 4.6207e-05 | 4.6207e-05 |   0.0 |  0.00
Modify  | 0.12215    | 0.12215    | 0.12215    |   0.0 |  0.16
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6162 ave        6162 max        6162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       541060 ave      541060 max      541060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541060
Ave neighs/atom = 135.265
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
44059.3315121645

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0