# 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 3.521391808986664*${_u_distance}
variable latticeconst_converted equal 3.521391808986664*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139180898666
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918)
  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 (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9636690176    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9636690176*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9636690176 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_020840179467_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17638.129     -17638.129     -17800         -17800          313.15         313.15         43665.964      43665.964      3959.4516      3959.4516    
      1000  -17459.468     -17459.468     -17631.709     -17631.709      333.21198      333.21198      44169.607      44169.607      4394.9031      4394.9031    
Loop time of 424.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.054 hours/ns, 2.353 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 424.11     | 424.11     | 424.11     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.141      | 0.141      | 0.141      |   0.0 |  0.03
Output  | 0.00023998 | 0.00023998 | 0.00023998 |   0.0 |  0.00
Modify  | 0.6482     | 0.6482     | 0.6482     |   0.0 |  0.15
Other   |            | 0.09754    |            |       |  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:       344000 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17459.468     -17459.468     -17631.709     -17631.709      333.21198      333.21198      44169.607      44169.607      4394.9031      4394.9031    
      2000  -17471.955     -17471.955     -17638.696     -17638.696      322.57165      322.57165      44232.895      44232.895     -1403.5623     -1403.5623    
Loop time of 516.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.346 hours/ns, 1.938 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 514.97     | 514.97     | 514.97     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16153    | 0.16153    | 0.16153    |   0.0 |  0.03
Output  | 0.00029656 | 0.00029656 | 0.00029656 |   0.0 |  0.00
Modify  | 0.80979    | 0.80979    | 0.80979    |   0.0 |  0.16
Other   |            | 0.1073     |            |       |  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:       364432 ave      364432 max      364432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364432
Ave neighs/atom = 91.108
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17471.955     -17471.955     -17638.696     -17638.696      322.57165      322.57165      44232.895      44232.895     -1403.5623     -1403.5623    
      3000  -17475.455     -17475.455     -17635.607     -17635.607      309.82538      309.82538      44200.262      44200.262      1311.957       1311.957     
Loop time of 508.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.348 hours/ns, 1.965 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 507.79     | 507.79     | 507.79     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.161      | 0.161      | 0.161      |   0.0 |  0.03
Output  | 0.00023757 | 0.00023757 | 0.00023757 |   0.0 |  0.00
Modify  | 0.79255    | 0.79255    | 0.79255    |   0.0 |  0.16
Other   |            | 0.1065     |            |       |  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:       362678 ave      362678 max      362678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362678
Ave neighs/atom = 90.6695
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17475.455     -17475.455     -17635.607     -17635.607      309.82538      309.82538      44200.262      44200.262      1311.957       1311.957     
      4000  -17471.327     -17471.327     -17635.047     -17635.047      316.72823      316.72823      44234.789      44234.789     -716.70406     -716.70406    
Loop time of 471.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 130.861 hours/ns, 2.123 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 470.15     | 470.15     | 470.15     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15012    | 0.15012    | 0.15012    |   0.0 |  0.03
Output  | 0.00023453 | 0.00023453 | 0.00023453 |   0.0 |  0.00
Modify  | 0.7015     | 0.7015     | 0.7015     |   0.0 |  0.15
Other   |            | 0.09906    |            |       |  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:       363900 ave      363900 max      363900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363900
Ave neighs/atom = 90.975
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17471.327     -17471.327     -17635.047     -17635.047      316.72823      316.72823      44234.789      44234.789     -716.70406     -716.70406    
      5000  -17473.381     -17473.381     -17633.784     -17633.784      310.30983      310.30983      44244.329      44244.329     -1317.8774     -1317.8774    
Loop time of 444.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.587 hours/ns, 2.248 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.03     | 444.03     | 444.03     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14303    | 0.14303    | 0.14303    |   0.0 |  0.03
Output  | 0.00018853 | 0.00018853 | 0.00018853 |   0.0 |  0.00
Modify  | 0.64366    | 0.64366    | 0.64366    |   0.0 |  0.14
Other   |            | 0.09458    |            |       |  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:       363516 ave      363516 max      363516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363516
Ave neighs/atom = 90.879
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 = 316.347192253921, Press = 648.672220330412
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17473.381     -17473.381     -17633.784     -17633.784      310.30983      310.30983      44244.329      44244.329     -1317.8774     -1317.8774    
      6000  -17469.543     -17469.543     -17630.619     -17630.619      311.61144      311.61144      44218.768      44218.768      1128.3637      1128.3637    
Loop time of 474.75 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 131.875 hours/ns, 2.106 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.75     | 473.75     | 473.75     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15172    | 0.15172    | 0.15172    |   0.0 |  0.03
Output  | 0.00026312 | 0.00026312 | 0.00026312 |   0.0 |  0.00
Modify  | 0.7458     | 0.7458     | 0.7458     |   0.0 |  0.16
Other   |            | 0.0999     |            |       |  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:       363288 ave      363288 max      363288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363288
Ave neighs/atom = 90.822
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 = 312.931031015, Press = 26.848828838782
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17469.543     -17469.543     -17630.619     -17630.619      311.61144      311.61144      44218.768      44218.768      1128.3637      1128.3637    
      7000  -17474.494     -17474.494     -17633.635     -17633.635      307.86889      307.86889      44203.149      44203.149      1541.1664      1541.1664    
Loop time of 500.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.982 hours/ns, 1.999 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 499.26     | 499.26     | 499.26     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15793    | 0.15793    | 0.15793    |   0.0 |  0.03
Output  | 0.00022808 | 0.00022808 | 0.00022808 |   0.0 |  0.00
Modify  | 0.81318    | 0.81318    | 0.81318    |   0.0 |  0.16
Other   |            | 0.1042     |            |       |  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:       364438 ave      364438 max      364438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364438
Ave neighs/atom = 91.1095
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 = 313.313505723727, Press = 42.9759571613408
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17474.494     -17474.494     -17633.635     -17633.635      307.86889      307.86889      44203.149      44203.149      1541.1664      1541.1664    
      8000  -17466.96      -17466.96      -17632.104     -17632.104      319.48273      319.48273      44230.932      44230.932      112.25569      112.25569    
Loop time of 488.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.701 hours/ns, 2.047 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 487.5      | 487.5      | 487.5      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15471    | 0.15471    | 0.15471    |   0.0 |  0.03
Output  | 0.00022943 | 0.00022943 | 0.00022943 |   0.0 |  0.00
Modify  | 0.7699     | 0.7699     | 0.7699     |   0.0 |  0.16
Other   |            | 0.1023     |            |       |  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:       363462 ave      363462 max      363462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363462
Ave neighs/atom = 90.8655
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 = 313.187359022287, Press = 5.90468472360798
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17466.96      -17466.96      -17632.104     -17632.104      319.48273      319.48273      44230.932      44230.932      112.25569      112.25569    
      9000  -17470.237     -17470.237     -17633.323     -17633.323      315.5006       315.5006       44279.139      44279.139     -3584.7885     -3584.7885    
Loop time of 496.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.174 ns/day, 137.947 hours/ns, 2.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 495.55     | 495.55     | 495.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15673    | 0.15673    | 0.15673    |   0.0 |  0.03
Output  | 0.00019079 | 0.00019079 | 0.00019079 |   0.0 |  0.00
Modify  | 0.79611    | 0.79611    | 0.79611    |   0.0 |  0.16
Other   |            | 0.1039     |            |       |  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:       363636 ave      363636 max      363636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363636
Ave neighs/atom = 90.909
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 = 313.463450913678, Press = 27.6222857359797
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17470.237     -17470.237     -17633.323     -17633.323      315.5006       315.5006       44279.139      44279.139     -3584.7885     -3584.7885    
     10000  -17474.762     -17474.762     -17635.376     -17635.376      310.7176       310.7176       44178.067      44178.067      3046.1263      3046.1263    
Loop time of 475.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.173 hours/ns, 2.102 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 474.83     | 474.83     | 474.83     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15069    | 0.15069    | 0.15069    |   0.0 |  0.03
Output  | 0.00019301 | 0.00019301 | 0.00019301 |   0.0 |  0.00
Modify  | 0.74079    | 0.74079    | 0.74079    |   0.0 |  0.16
Other   |            | 0.1003     |            |       |  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:       363242 ave      363242 max      363242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363242
Ave neighs/atom = 90.8105
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 = 313.367230379834, Press = 0.353007510310933
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17474.762     -17474.762     -17635.376     -17635.376      310.7176       310.7176       44178.067      44178.067      3046.1263      3046.1263    
     11000  -17475.795     -17475.795     -17634.484     -17634.484      306.99463      306.99463      44229.364      44229.364     -482.09224     -482.09224    
Loop time of 507.776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.049 hours/ns, 1.969 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 506.69     | 506.69     | 506.69     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16117    | 0.16117    | 0.16117    |   0.0 |  0.03
Output  | 0.00025706 | 0.00025706 | 0.00025706 |   0.0 |  0.00
Modify  | 0.82151    | 0.82151    | 0.82151    |   0.0 |  0.16
Other   |            | 0.1074     |            |       |  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:       364456 ave      364456 max      364456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364456
Ave neighs/atom = 91.114
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 = 313.08817790492, Press = 4.32308170753075
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17475.795     -17475.795     -17634.484     -17634.484      306.99463      306.99463      44229.364      44229.364     -482.09224     -482.09224    
     12000  -17472.923     -17472.923     -17634.713     -17634.713      312.99281      312.99281      44237.491      44237.491     -918.06095     -918.06095    
Loop time of 486.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 135.116 hours/ns, 2.056 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 485.4      | 485.4      | 485.4      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15319    | 0.15319    | 0.15319    |   0.0 |  0.03
Output  | 0.00019109 | 0.00019109 | 0.00019109 |   0.0 |  0.00
Modify  | 0.76281    | 0.76281    | 0.76281    |   0.0 |  0.16
Other   |            | 0.1023     |            |       |  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:       363774 ave      363774 max      363774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363774
Ave neighs/atom = 90.9435
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 = 313.082547598509, Press = 8.85737382653616
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17472.923     -17472.923     -17634.713     -17634.713      312.99281      312.99281      44237.491      44237.491     -918.06095     -918.06095    
     13000  -17468.939     -17468.939     -17633.024     -17633.024      317.43294      317.43294      44242.52       44242.52      -850.54842     -850.54842    
Loop time of 467.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.185 ns/day, 129.972 hours/ns, 2.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 466.93     | 466.93     | 466.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14908    | 0.14908    | 0.14908    |   0.0 |  0.03
Output  | 0.00020713 | 0.00020713 | 0.00020713 |   0.0 |  0.00
Modify  | 0.71679    | 0.71679    | 0.71679    |   0.0 |  0.15
Other   |            | 0.09758    |            |       |  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:       363830 ave      363830 max      363830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363830
Ave neighs/atom = 90.9575
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 = 313.391590708848, Press = 3.05380819793924
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17468.939     -17468.939     -17633.024     -17633.024      317.43294      317.43294      44242.52       44242.52      -850.54842     -850.54842    
     14000  -17475.274     -17475.274     -17634.426     -17634.426      307.88901      307.88901      44199.532      44199.532      1652.1546      1652.1546    
Loop time of 517.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.732 hours/ns, 1.933 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 516.32     | 516.32     | 516.32     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16191    | 0.16191    | 0.16191    |   0.0 |  0.03
Output  | 0.00026507 | 0.00026507 | 0.00026507 |   0.0 |  0.00
Modify  | 0.84354    | 0.84354    | 0.84354    |   0.0 |  0.16
Other   |            | 0.1078     |            |       |  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:       363706 ave      363706 max      363706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363706
Ave neighs/atom = 90.9265
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 = 313.365474292, Press = 13.9461627607689
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17475.274     -17475.274     -17634.426     -17634.426      307.88901      307.88901      44199.532      44199.532      1652.1546      1652.1546    
     15000  -17470.304     -17470.304     -17633.634     -17633.634      315.97199      315.97199      44227.081      44227.081      24.367755      24.367755    
Loop time of 482.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.149 hours/ns, 2.071 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.93     | 481.93     | 481.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.03
Output  | 0.00019028 | 0.00019028 | 0.00019028 |   0.0 |  0.00
Modify  | 0.75608    | 0.75608    | 0.75608    |   0.0 |  0.16
Other   |            | 0.101      |            |       |  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:       364052 ave      364052 max      364052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364052
Ave neighs/atom = 91.013
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 = 313.349559626922, Press = -1.77915249506228
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17470.304     -17470.304     -17633.634     -17633.634      315.97199      315.97199      44227.081      44227.081      24.367755      24.367755    
     16000  -17471.807     -17471.807     -17632.991     -17632.991      311.82082      311.82082      44245.447      44245.447     -1174.5955     -1174.5955    
Loop time of 462.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.609 hours/ns, 2.160 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 462.03     | 462.03     | 462.03     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14547    | 0.14547    | 0.14547    |   0.0 |  0.03
Output  | 0.00019163 | 0.00019163 | 0.00019163 |   0.0 |  0.00
Modify  | 0.71392    | 0.71392    | 0.71392    |   0.0 |  0.15
Other   |            | 0.09811    |            |       |  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:       363526 ave      363526 max      363526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363526
Ave neighs/atom = 90.8815
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 = 313.223206140184, Press = 4.04723395661958
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17471.807     -17471.807     -17632.991     -17632.991      311.82082      311.82082      44245.447      44245.447     -1174.5955     -1174.5955    
     17000  -17469.825     -17469.825     -17632.17      -17632.17       314.068        314.068        44195.348      44195.348      2377.7309      2377.7309    
Loop time of 445.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.858 hours/ns, 2.243 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.98     | 444.98     | 444.98     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14326    | 0.14326    | 0.14326    |   0.0 |  0.03
Output  | 0.00023599 | 0.00023599 | 0.00023599 |   0.0 |  0.00
Modify  | 0.6725     | 0.6725     | 0.6725     |   0.0 |  0.15
Other   |            | 0.09413    |            |       |  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:       363292 ave      363292 max      363292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363292
Ave neighs/atom = 90.823
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 = 313.063987639672, Press = 4.68529496569481
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17469.825     -17469.825     -17632.17      -17632.17       314.068        314.068        44195.348      44195.348      2377.7309      2377.7309    
     18000  -17473.079     -17473.079     -17633.912     -17633.912      311.14189      311.14189      44234.969      44234.969     -658.27531     -658.27531    
Loop time of 445.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.843 hours/ns, 2.243 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.93     | 444.93     | 444.93     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14259    | 0.14259    | 0.14259    |   0.0 |  0.03
Output  | 0.00019379 | 0.00019379 | 0.00019379 |   0.0 |  0.00
Modify  | 0.66857    | 0.66857    | 0.66857    |   0.0 |  0.15
Other   |            | 0.09454    |            |       |  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:       364344 ave      364344 max      364344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364344
Ave neighs/atom = 91.086
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 = 313.049559034674, Press = -0.790535621845514
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17473.079     -17473.079     -17633.912     -17633.912      311.14189      311.14189      44234.969      44234.969     -658.27531     -658.27531    
     19000  -17473.005     -17473.005     -17632.418     -17632.418      308.39592      308.39592      44264.546      44264.546     -2479.8227     -2479.8227    
Loop time of 445.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.625 hours/ns, 2.247 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.14     | 444.14     | 444.14     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14356    | 0.14356    | 0.14356    |   0.0 |  0.03
Output  | 0.00019286 | 0.00019286 | 0.00019286 |   0.0 |  0.00
Modify  | 0.66911    | 0.66911    | 0.66911    |   0.0 |  0.15
Other   |            | 0.09552    |            |       |  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:       363514 ave      363514 max      363514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363514
Ave neighs/atom = 90.8785
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 = 313.129575292865, Press = 2.81074836525363
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17473.005     -17473.005     -17632.418     -17632.418      308.39592      308.39592      44264.546      44264.546     -2479.8227     -2479.8227    
     20000  -17477.49      -17477.49      -17635.938     -17635.938      306.52691      306.52691      44173.481      44173.481      3138.923       3138.923     
Loop time of 445.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.828 hours/ns, 2.243 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.87     | 444.87     | 444.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14322    | 0.14322    | 0.14322    |   0.0 |  0.03
Output  | 0.00019165 | 0.00019165 | 0.00019165 |   0.0 |  0.00
Modify  | 0.67033    | 0.67033    | 0.67033    |   0.0 |  0.15
Other   |            | 0.09472    |            |       |  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:       363604 ave      363604 max      363604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363604
Ave neighs/atom = 90.901
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 = 313.025718132441, Press = 2.25016426686872
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17477.49      -17477.49      -17635.938     -17635.938      306.52691      306.52691      44173.481      44173.481      3138.923       3138.923     
     21000  -17474.263     -17474.263     -17635.724     -17635.724      312.35738      312.35738      44217.436      44217.436      159.84885      159.84885    
Loop time of 509.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.491 hours/ns, 1.963 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 508.28     | 508.28     | 508.28     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16107    | 0.16107    | 0.16107    |   0.0 |  0.03
Output  | 0.00019347 | 0.00019347 | 0.00019347 |   0.0 |  0.00
Modify  | 0.82387    | 0.82387    | 0.82387    |   0.0 |  0.16
Other   |            | 0.107      |            |       |  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:       363984 ave      363984 max      363984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363984
Ave neighs/atom = 90.996
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 = 313.132036552852, Press = 2.07561613631032
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17474.263     -17474.263     -17635.724     -17635.724      312.35738      312.35738      44217.436      44217.436      159.84885      159.84885    
     22000  -17472.315     -17472.315     -17634.742     -17634.742      314.22432      314.22432      44274.272      44274.272     -3485.2428     -3485.2428    
Loop time of 488.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.771 hours/ns, 2.046 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 487.74     | 487.74     | 487.74     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15492    | 0.15492    | 0.15492    |   0.0 |  0.03
Output  | 0.00019011 | 0.00019011 | 0.00019011 |   0.0 |  0.00
Modify  | 0.77476    | 0.77476    | 0.77476    |   0.0 |  0.16
Other   |            | 0.1034     |            |       |  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:       363404 ave      363404 max      363404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363404
Ave neighs/atom = 90.851
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 = 313.212349194175, Press = 1.71956177424445
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17472.315     -17472.315     -17634.742     -17634.742      314.22432      314.22432      44274.272      44274.272     -3485.2428     -3485.2428    
     23000  -17470.145     -17470.145     -17633.95      -17633.95       316.89173      316.89173      44210.797      44210.797      1151.0859      1151.0859    
Loop time of 445.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.821 hours/ns, 2.243 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.84     | 444.84     | 444.84     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14439    | 0.14439    | 0.14439    |   0.0 |  0.03
Output  | 0.00019456 | 0.00019456 | 0.00019456 |   0.0 |  0.00
Modify  | 0.67435    | 0.67435    | 0.67435    |   0.0 |  0.15
Other   |            | 0.09349    |            |       |  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:       362142 ave      362142 max      362142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362142
Ave neighs/atom = 90.5355
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 = 313.255836938768, Press = 6.93527889320059
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17470.145     -17470.145     -17633.95      -17633.95       316.89173      316.89173      44210.797      44210.797      1151.0859      1151.0859    
     24000  -17476.504     -17476.504     -17637.201     -17637.201      310.87892      310.87892      44219.275      44219.275     -177.17981     -177.17981    
Loop time of 474.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 131.838 hours/ns, 2.107 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.62     | 473.62     | 473.62     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1529     | 0.1529     | 0.1529     |   0.0 |  0.03
Output  | 0.00019136 | 0.00019136 | 0.00019136 |   0.0 |  0.00
Modify  | 0.74108    | 0.74108    | 0.74108    |   0.0 |  0.16
Other   |            | 0.09971    |            |       |  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:       363636 ave      363636 max      363636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363636
Ave neighs/atom = 90.909
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44223.8662375551

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0