# 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 3.9173715263605122*${_u_distance}
variable latticeconst_converted equal 3.9173715263605122*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737152636051
Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.173715 39.173715 39.173715)
  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 (39.173715 39.173715 39.173715)
  create_atoms CPU = 0.001 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_PtAl__MO_793141037706_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 60115.198698193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.198698193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.198698193 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_793141037706_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -22938.806     -22938.806     -23080         -23080          273.15         273.15         60115.199      60115.199      2508.7109      2508.7109    
      1000  -22789.496     -22789.496     -22940.184     -22940.184      291.51711      291.51711      60599.473      60599.473      489.84391      489.84391    
Loop time of 66.7817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.550 hours/ns, 14.974 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    | 66.614     | 66.614     | 66.614     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031656   | 0.031656   | 0.031656   |   0.0 |  0.05
Output  | 0.0001659  | 0.0001659  | 0.0001659  |   0.0 |  0.00
Modify  | 0.12267    | 0.12267    | 0.12267    |   0.0 |  0.18
Other   |            | 0.0132     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -22789.496     -22789.496     -22940.184     -22940.184      291.51711      291.51711      60599.473      60599.473      489.84391      489.84391    
      2000  -22797.661     -22797.661     -22943.729     -22943.729      282.57906      282.57906      60617.878      60617.878     -1031.1647     -1031.1647    
Loop time of 71.4991 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.861 hours/ns, 13.986 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    | 71.326     | 71.326     | 71.326     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034599   | 0.034599   | 0.034599   |   0.0 |  0.05
Output  | 8.2686e-05 | 8.2686e-05 | 8.2686e-05 |   0.0 |  0.00
Modify  | 0.12501    | 0.12501    | 0.12501    |   0.0 |  0.17
Other   |            | 0.01364    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8179 ave        8179 max        8179 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:       559068 ave      559068 max      559068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559068
Ave neighs/atom = 139.767
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -22797.661     -22797.661     -22943.729     -22943.729      282.57906      282.57906      60617.878      60617.878     -1031.1647     -1031.1647    
      3000  -22798.999     -22798.999     -22943.632     -22943.632      279.80238      279.80238      60631.018      60631.018     -1688.4924     -1688.4924    
Loop time of 71.6823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.912 hours/ns, 13.950 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    | 71.511     | 71.511     | 71.511     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033221   | 0.033221   | 0.033221   |   0.0 |  0.05
Output  | 8.4128e-05 | 8.4128e-05 | 8.4128e-05 |   0.0 |  0.00
Modify  | 0.1253     | 0.1253     | 0.1253     |   0.0 |  0.17
Other   |            | 0.01272    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8184 ave        8184 max        8184 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:       559094 ave      559094 max      559094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559094
Ave neighs/atom = 139.7735
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -22798.999     -22798.999     -22943.632     -22943.632      279.80238      279.80238      60631.018      60631.018     -1688.4924     -1688.4924    
      4000  -22794.726     -22794.726     -22942.034     -22942.034      284.97901      284.97901      60545.098      60545.098      2878.1302      2878.1302    
Loop time of 71.5337 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.870 hours/ns, 13.979 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    | 71.364     | 71.364     | 71.364     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032175   | 0.032175   | 0.032175   |   0.0 |  0.04
Output  | 8.2415e-05 | 8.2415e-05 | 8.2415e-05 |   0.0 |  0.00
Modify  | 0.12463    | 0.12463    | 0.12463    |   0.0 |  0.17
Other   |            | 0.01276    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8171 ave        8171 max        8171 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:       558994 ave      558994 max      558994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558994
Ave neighs/atom = 139.7485
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -22794.726     -22794.726     -22942.034     -22942.034      284.97901      284.97901      60545.098      60545.098      2878.1302      2878.1302    
      5000  -22799.179     -22799.179     -22938.983     -22938.983      270.461        270.461        60605.748      60605.748      69.248754      69.248754    
Loop time of 71.5401 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.872 hours/ns, 13.978 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    | 71.376     | 71.376     | 71.376     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030739   | 0.030739   | 0.030739   |   0.0 |  0.04
Output  | 7.5853e-05 | 7.5853e-05 | 7.5853e-05 |   0.0 |  0.00
Modify  | 0.12139    | 0.12139    | 0.12139    |   0.0 |  0.17
Other   |            | 0.01239    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8183 ave        8183 max        8183 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:       559202 ave      559202 max      559202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559202
Ave neighs/atom = 139.8005
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 = 275.94552130403, Press = 131.896667209406
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -22799.179     -22799.179     -22938.983     -22938.983      270.461        270.461        60605.748      60605.748      69.248754      69.248754    
      6000  -22798.385     -22798.385     -22940.749     -22940.749      275.41298      275.41298      60617.017      60617.017     -588.31345     -588.31345    
Loop time of 71.5092 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.864 hours/ns, 13.984 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    | 71.344     | 71.344     | 71.344     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029357   | 0.029357   | 0.029357   |   0.0 |  0.04
Output  | 0.00017481 | 0.00017481 | 0.00017481 |   0.0 |  0.00
Modify  | 0.12384    | 0.12384    | 0.12384    |   0.0 |  0.17
Other   |            | 0.01201    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8163 ave        8163 max        8163 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:       558924 ave      558924 max      558924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558924
Ave neighs/atom = 139.731
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 = 273.532538134711, Press = 11.9033586715957
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -22798.385     -22798.385     -22940.749     -22940.749      275.41298      275.41298      60617.017      60617.017     -588.31345     -588.31345    
      7000  -22796.9       -22796.9       -22936.969     -22936.969      270.97172      270.97172      60582.704      60582.704      1460.3447      1460.3447    
Loop time of 71.4813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.856 hours/ns, 13.990 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    | 71.311     | 71.311     | 71.311     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030931   | 0.030931   | 0.030931   |   0.0 |  0.04
Output  | 5.7979e-05 | 5.7979e-05 | 5.7979e-05 |   0.0 |  0.00
Modify  | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.18
Other   |            | 0.01256    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8166 ave        8166 max        8166 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:       559048 ave      559048 max      559048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559048
Ave neighs/atom = 139.762
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 = 273.027415005748, Press = 16.8218088061216
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -22796.9       -22796.9       -22936.969     -22936.969      270.97172      270.97172      60582.704      60582.704      1460.3447      1460.3447    
      8000  -22797.826     -22797.826     -22937.808     -22937.808      270.80583      270.80583      60621.234      60621.234     -312.39972     -312.39972    
Loop time of 71.4756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.854 hours/ns, 13.991 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    | 71.306     | 71.306     | 71.306     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03082    | 0.03082    | 0.03082    |   0.0 |  0.04
Output  | 6.0264e-05 | 6.0264e-05 | 6.0264e-05 |   0.0 |  0.00
Modify  | 0.12611    | 0.12611    | 0.12611    |   0.0 |  0.18
Other   |            | 0.01248    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8169 ave        8169 max        8169 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:       558964 ave      558964 max      558964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558964
Ave neighs/atom = 139.741
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 = 273.35230291343, Press = -0.0165300350611712
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -22797.826     -22797.826     -22937.808     -22937.808      270.80583      270.80583      60621.234      60621.234     -312.39972     -312.39972    
      9000  -22801.061     -22801.061     -22941.336     -22941.336      271.37238      271.37238      60609.338      60609.338     -316.3414      -316.3414     
Loop time of 71.4777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.855 hours/ns, 13.990 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    | 71.307     | 71.307     | 71.307     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031227   | 0.031227   | 0.031227   |   0.0 |  0.04
Output  | 5.7779e-05 | 5.7779e-05 | 5.7779e-05 |   0.0 |  0.00
Modify  | 0.12674    | 0.12674    | 0.12674    |   0.0 |  0.18
Other   |            | 0.01269    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8178 ave        8178 max        8178 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:       559004 ave      559004 max      559004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559004
Ave neighs/atom = 139.751
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 = 272.98959018625, Press = 13.8872429556421
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -22801.061     -22801.061     -22941.336     -22941.336      271.37238      271.37238      60609.338      60609.338     -316.3414      -316.3414     
     10000  -22795.712     -22795.712     -22935.439     -22935.439      270.30977      270.30977      60664.137      60664.137     -2085.703      -2085.703     
Loop time of 71.3198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.811 hours/ns, 14.021 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    | 71.154     | 71.154     | 71.154     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029903   | 0.029903   | 0.029903   |   0.0 |  0.04
Output  | 7.2998e-05 | 7.2998e-05 | 7.2998e-05 |   0.0 |  0.00
Modify  | 0.12355    | 0.12355    | 0.12355    |   0.0 |  0.17
Other   |            | 0.01204    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8184 ave        8184 max        8184 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:       559044 ave      559044 max      559044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559044
Ave neighs/atom = 139.761
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 = 272.998511031945, Press = 2.08846264700363
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -22795.712     -22795.712     -22935.439     -22935.439      270.30977      270.30977      60664.137      60664.137     -2085.703      -2085.703     
     11000  -22804.195     -22804.195     -22943.267     -22943.267      269.0434       269.0434       60605.469      60605.469     -380.72293     -380.72293    
Loop time of 71.5854 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.885 hours/ns, 13.969 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    | 71.413     | 71.413     | 71.413     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032175   | 0.032175   | 0.032175   |   0.0 |  0.04
Output  | 0.00011673 | 0.00011673 | 0.00011673 |   0.0 |  0.00
Modify  | 0.12754    | 0.12754    | 0.12754    |   0.0 |  0.18
Other   |            | 0.01299    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8165 ave        8165 max        8165 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:       558912 ave      558912 max      558912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558912
Ave neighs/atom = 139.728
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 = 272.802919438393, Press = -1.61744260840005
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -22804.195     -22804.195     -22943.267     -22943.267      269.0434       269.0434       60605.469      60605.469     -380.72293     -380.72293    
     12000  -22799.912     -22799.912     -22938.616     -22938.616      268.33234      268.33234      60580.534      60580.534      1426.9363      1426.9363    
Loop time of 71.5542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.876 hours/ns, 13.975 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    | 71.379     | 71.379     | 71.379     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03272    | 0.03272    | 0.03272    |   0.0 |  0.05
Output  | 0.00014824 | 0.00014824 | 0.00014824 |   0.0 |  0.00
Modify  | 0.12882    | 0.12882    | 0.12882    |   0.0 |  0.18
Other   |            | 0.01316    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8172 ave        8172 max        8172 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:       558998 ave      558998 max      558998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558998
Ave neighs/atom = 139.7495
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 = 272.812899944052, Press = -0.386427048349793
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -22799.912     -22799.912     -22938.616     -22938.616      268.33234      268.33234      60580.534      60580.534      1426.9363      1426.9363    
     13000  -22799.088     -22799.088     -22941.514     -22941.514      275.53394      275.53394      60590.72       60590.72       567.64017      567.64017    
Loop time of 71.3756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.827 hours/ns, 14.010 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    | 71.206     | 71.206     | 71.206     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031242   | 0.031242   | 0.031242   |   0.0 |  0.04
Output  | 5.3851e-05 | 5.3851e-05 | 5.3851e-05 |   0.0 |  0.00
Modify  | 0.12597    | 0.12597    | 0.12597    |   0.0 |  0.18
Other   |            | 0.01259    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8177 ave        8177 max        8177 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:       559030 ave      559030 max      559030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559030
Ave neighs/atom = 139.7575
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 = 272.862498086691, Press = -0.266659205252523
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -22799.088     -22799.088     -22941.514     -22941.514      275.53394      275.53394      60590.72       60590.72       567.64017      567.64017    
     14000  -22794.902     -22794.902     -22939.351     -22939.351      279.44728      279.44728      60567.58       60567.58       2050.5218      2050.5218    
Loop time of 71.2998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.806 hours/ns, 14.025 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    | 71.134     | 71.134     | 71.134     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029685   | 0.029685   | 0.029685   |   0.0 |  0.04
Output  | 0.00021975 | 0.00021975 | 0.00021975 |   0.0 |  0.00
Modify  | 0.12383    | 0.12383    | 0.12383    |   0.0 |  0.17
Other   |            | 0.01201    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8167 ave        8167 max        8167 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:       559012 ave      559012 max      559012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559012
Ave neighs/atom = 139.753
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 = 273.109028405836, Press = 2.64151392606304
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -22794.902     -22794.902     -22939.351     -22939.351      279.44728      279.44728      60567.58       60567.58       2050.5218      2050.5218    
     15000  -22798.592     -22798.592     -22939.599     -22939.599      272.78683      272.78683      60612.56       60612.56      -155.61351     -155.61351    
Loop time of 71.4741 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.854 hours/ns, 13.991 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    | 71.303     | 71.303     | 71.303     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031804   | 0.031804   | 0.031804   |   0.0 |  0.04
Output  | 6.3028e-05 | 6.3028e-05 | 6.3028e-05 |   0.0 |  0.00
Modify  | 0.12656    | 0.12656    | 0.12656    |   0.0 |  0.18
Other   |            | 0.0128     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8176 ave        8176 max        8176 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:       559158 ave      559158 max      559158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559158
Ave neighs/atom = 139.7895
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 = 273.08606044451, Press = 4.19630467559243
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -22798.592     -22798.592     -22939.599     -22939.599      272.78683      272.78683      60612.56       60612.56      -155.61351     -155.61351    
     16000  -22798.422     -22798.422     -22939.047     -22939.047      272.04826      272.04826      60632.07       60632.07      -1114.7537     -1114.7537    
Loop time of 71.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 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    | 70.875     | 70.875     | 70.875     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029081   | 0.029081   | 0.029081   |   0.0 |  0.04
Output  | 8.7925e-05 | 8.7925e-05 | 8.7925e-05 |   0.0 |  0.00
Modify  | 0.12223    | 0.12223    | 0.12223    |   0.0 |  0.17
Other   |            | 0.01175    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8168 ave        8168 max        8168 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:       559016 ave      559016 max      559016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559016
Ave neighs/atom = 139.754
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 = 273.058571631352, Press = 1.4783357940203
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -22798.422     -22798.422     -22939.047     -22939.047      272.04826      272.04826      60632.07       60632.07      -1114.7537     -1114.7537    
     17000  -22795.591     -22795.591     -22939.715     -22939.715      278.81722      278.81722      60656.376      60656.376     -2271.1768     -2271.1768    
Loop time of 71.3376 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.816 hours/ns, 14.018 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    | 71.175     | 71.175     | 71.175     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029076   | 0.029076   | 0.029076   |   0.0 |  0.04
Output  | 6.0003e-05 | 6.0003e-05 | 6.0003e-05 |   0.0 |  0.00
Modify  | 0.12206    | 0.12206    | 0.12206    |   0.0 |  0.17
Other   |            | 0.01167    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8187 ave        8187 max        8187 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:       558976 ave      558976 max      558976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558976
Ave neighs/atom = 139.744
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 = 273.042816660225, Press = -0.452864199954119
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -22795.591     -22795.591     -22939.715     -22939.715      278.81722      278.81722      60656.376      60656.376     -2271.1768     -2271.1768    
     18000  -22800.898     -22800.898     -22939.275     -22939.275      267.69923      267.69923      60589.245      60589.245      827.18764      827.18764    
Loop time of 71.2826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.801 hours/ns, 14.029 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    | 71.12      | 71.12      | 71.12      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029116   | 0.029116   | 0.029116   |   0.0 |  0.04
Output  | 7.0462e-05 | 7.0462e-05 | 7.0462e-05 |   0.0 |  0.00
Modify  | 0.12201    | 0.12201    | 0.12201    |   0.0 |  0.17
Other   |            | 0.01173    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8180 ave        8180 max        8180 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:       558928 ave      558928 max      558928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558928
Ave neighs/atom = 139.732
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
60608.5965357723

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0