# 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 3.889087237417698*${_u_distance}
variable latticeconst_converted equal 3.889087237417698*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8890872374177
Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872)
  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 (38.890872 38.890872 38.890872)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58822.4426779163    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*1*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4426779163*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4426779163 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_046547823135_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  -15488.467     -15488.467     -15640         -15640          293.15         293.15         58822.443      58822.443      2751.6162      2751.6162    
      1000  -15338.793     -15338.793     -15490.498     -15490.498      293.48417      293.48417      59519.827      59519.827      828.75658      828.75658    
Loop time of 70.0336 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.454 hours/ns, 14.279 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    | 69.871     | 69.871     | 69.871     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029952   | 0.029952   | 0.029952   |   0.0 |  0.04
Output  | 0.00017328 | 0.00017328 | 0.00017328 |   0.0 |  0.00
Modify  | 0.12057    | 0.12057    | 0.12057    |   0.0 |  0.17
Other   |            | 0.01166    |            |       |  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  -15338.793     -15338.793     -15490.498     -15490.498      293.48417      293.48417      59519.827      59519.827      828.75658      828.75658    
      2000  -15341.35      -15341.35      -15489.903     -15489.903      287.38651      287.38651      59469.441      59469.441      2466.1291      2466.1291    
Loop time of 73.9759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.549 hours/ns, 13.518 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    | 73.812     | 73.812     | 73.812     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030778   | 0.030778   | 0.030778   |   0.0 |  0.04
Output  | 7.1164e-05 | 7.1164e-05 | 7.1164e-05 |   0.0 |  0.00
Modify  | 0.12145    | 0.12145    | 0.12145    |   0.0 |  0.16
Other   |            | 0.01202    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8192 ave        8192 max        8192 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:       559488 ave      559488 max      559488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559488
Ave neighs/atom = 139.872
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  -15341.35      -15341.35      -15489.903     -15489.903      287.38651      287.38651      59469.441      59469.441      2466.1291      2466.1291    
      3000  -15347.044     -15347.044     -15493.844     -15493.844      283.9952       283.9952       59579.246      59579.246     -1439.0197     -1439.0197    
Loop time of 74.5825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.717 hours/ns, 13.408 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    | 74.418     | 74.418     | 74.418     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030865   | 0.030865   | 0.030865   |   0.0 |  0.04
Output  | 6.6605e-05 | 6.6605e-05 | 6.6605e-05 |   0.0 |  0.00
Modify  | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.16
Other   |            | 0.01188    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8186 ave        8186 max        8186 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:       559688 ave      559688 max      559688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559688
Ave neighs/atom = 139.922
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  -15347.044     -15347.044     -15493.844     -15493.844      283.9952       283.9952       59579.246      59579.246     -1439.0197     -1439.0197    
      4000  -15337.804     -15337.804     -15495.307     -15495.307      304.70046      304.70046      59583.772      59583.772     -1459.2352     -1459.2352    
Loop time of 74.6244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.729 hours/ns, 13.400 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    | 74.46      | 74.46      | 74.46      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030814   | 0.030814   | 0.030814   |   0.0 |  0.04
Output  | 6.6595e-05 | 6.6595e-05 | 6.6595e-05 |   0.0 |  0.00
Modify  | 0.12195    | 0.12195    | 0.12195    |   0.0 |  0.16
Other   |            | 0.0119     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8182 ave        8182 max        8182 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:       559494 ave      559494 max      559494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559494
Ave neighs/atom = 139.8735
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  -15337.804     -15337.804     -15495.307     -15495.307      304.70046      304.70046      59583.772      59583.772     -1459.2352     -1459.2352    
      5000  -15344.804     -15344.804     -15495.78      -15495.78       292.07301      292.07301      59471.959      59471.959      1843.3532      1843.3532    
Loop time of 74.6166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.727 hours/ns, 13.402 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    | 74.452     | 74.452     | 74.452     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030746   | 0.030746   | 0.030746   |   0.0 |  0.04
Output  | 5.1086e-05 | 5.1086e-05 | 5.1086e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.16
Other   |            | 0.01209    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8190 ave        8190 max        8190 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:       559550 ave      559550 max      559550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559550
Ave neighs/atom = 139.8875
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 = 289.576065575087, Press = -921.625421584763
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  -15344.804     -15344.804     -15495.78      -15495.78       292.07301      292.07301      59471.959      59471.959      1843.3532      1843.3532    
      6000  -15341.57      -15341.57      -15492.585     -15492.585      292.14872      292.14872      59519.699      59519.699      562.75559      562.75559    
Loop time of 74.8777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.799 hours/ns, 13.355 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    | 74.708     | 74.708     | 74.708     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03084    | 0.03084    | 0.03084    |   0.0 |  0.04
Output  | 5.2669e-05 | 5.2669e-05 | 5.2669e-05 |   0.0 |  0.00
Modify  | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.17
Other   |            | 0.01219    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8185 ave        8185 max        8185 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:       559706 ave      559706 max      559706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559706
Ave neighs/atom = 139.9265
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 = 293.296298246362, Press = -21.9457433763698
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  -15341.57      -15341.57      -15492.585     -15492.585      292.14872      292.14872      59519.699      59519.699      562.75559      562.75559    
      7000  -15342.864     -15342.864     -15493.556     -15493.556      291.52304      291.52304      59519.897      59519.897      588.74578      588.74578    
Loop time of 74.6959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.749 hours/ns, 13.388 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    | 74.527     | 74.527     | 74.527     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030825   | 0.030825   | 0.030825   |   0.0 |  0.04
Output  | 5.6587e-05 | 5.6587e-05 | 5.6587e-05 |   0.0 |  0.00
Modify  | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.17
Other   |            | 0.01199    |            |       |  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:       559608 ave      559608 max      559608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559608
Ave neighs/atom = 139.902
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 = 292.928163646521, Press = -7.4900400772224
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  -15342.864     -15342.864     -15493.556     -15493.556      291.52304      291.52304      59519.897      59519.897      588.74578      588.74578    
      8000  -15346.53      -15346.53      -15493.652     -15493.652      284.61729      284.61729      59521.171      59521.171      473.75262      473.75262    
Loop time of 74.6738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.743 hours/ns, 13.392 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    | 74.505     | 74.505     | 74.505     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030667   | 0.030667   | 0.030667   |   0.0 |  0.04
Output  | 5.9362e-05 | 5.9362e-05 | 5.9362e-05 |   0.0 |  0.00
Modify  | 0.12606    | 0.12606    | 0.12606    |   0.0 |  0.17
Other   |            | 0.01215    |            |       |  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:       559542 ave      559542 max      559542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559542
Ave neighs/atom = 139.8855
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 = 293.184011925033, Press = -9.50933526614437
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  -15346.53      -15346.53      -15493.652     -15493.652      284.61729      284.61729      59521.171      59521.171      473.75262      473.75262    
      9000  -15340.892     -15340.892     -15493.831     -15493.831      295.87012      295.87012      59557.906      59557.906     -611.58678     -611.58678    
Loop time of 74.6822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.745 hours/ns, 13.390 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    | 74.513     | 74.513     | 74.513     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030514   | 0.030514   | 0.030514   |   0.0 |  0.04
Output  | 5.4252e-05 | 5.4252e-05 | 5.4252e-05 |   0.0 |  0.00
Modify  | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.17
Other   |            | 0.01198    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8188 ave        8188 max        8188 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:       559638 ave      559638 max      559638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559638
Ave neighs/atom = 139.9095
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 = 292.953426487698, Press = -12.066890483232
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  -15340.892     -15340.892     -15493.831     -15493.831      295.87012      295.87012      59557.906      59557.906     -611.58678     -611.58678    
     10000  -15342.491     -15342.491     -15493.662     -15493.662      292.45076      292.45076      59499.691      59499.691      1185.3714      1185.3714    
Loop time of 74.6842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.746 hours/ns, 13.390 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    | 74.516     | 74.516     | 74.516     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030509   | 0.030509   | 0.030509   |   0.0 |  0.04
Output  | 6.2267e-05 | 6.2267e-05 | 6.2267e-05 |   0.0 |  0.00
Modify  | 0.12585    | 0.12585    | 0.12585    |   0.0 |  0.17
Other   |            | 0.01203    |            |       |  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:       559550 ave      559550 max      559550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559550
Ave neighs/atom = 139.8875
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 = 293.069035650863, Press = -12.1658437990758
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  -15342.491     -15342.491     -15493.662     -15493.662      292.45076      292.45076      59499.691      59499.691      1185.3714      1185.3714    
     11000  -15342.379     -15342.379     -15494.323     -15494.323      293.94639      293.94639      59530.373      59530.373      70.940054      70.940054    
Loop time of 74.7715 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.770 hours/ns, 13.374 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    | 74.602     | 74.602     | 74.602     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030741   | 0.030741   | 0.030741   |   0.0 |  0.04
Output  | 5.334e-05  | 5.334e-05  | 5.334e-05  |   0.0 |  0.00
Modify  | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.17
Other   |            | 0.01242    |            |       |  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:       559538 ave      559538 max      559538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559538
Ave neighs/atom = 139.8845
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 = 292.905793819223, Press = -2.82103462545904
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  -15342.379     -15342.379     -15494.323     -15494.323      293.94639      293.94639      59530.373      59530.373      70.940054      70.940054    
     12000  -15344.478     -15344.478     -15496.735     -15496.735      294.55268      294.55268      59589.635      59589.635     -2048.3441     -2048.3441    
Loop time of 74.9109 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.809 hours/ns, 13.349 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    | 74.742     | 74.742     | 74.742     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030582   | 0.030582   | 0.030582   |   0.0 |  0.04
Output  | 5.4102e-05 | 5.4102e-05 | 5.4102e-05 |   0.0 |  0.00
Modify  | 0.12631    | 0.12631    | 0.12631    |   0.0 |  0.17
Other   |            | 0.01229    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8190 ave        8190 max        8190 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:       559538 ave      559538 max      559538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559538
Ave neighs/atom = 139.8845
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 = 292.920220077871, Press = -5.69626727647882
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  -15344.478     -15344.478     -15496.735     -15496.735      294.55268      294.55268      59589.635      59589.635     -2048.3441     -2048.3441    
     13000  -15341.679     -15341.679     -15495.161     -15495.161      296.92254      296.92254      59563.18       59563.18      -1118.2579     -1118.2579    
Loop time of 74.8648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.796 hours/ns, 13.357 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    | 74.696     | 74.696     | 74.696     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030525   | 0.030525   | 0.030525   |   0.0 |  0.04
Output  | 5.4954e-05 | 5.4954e-05 | 5.4954e-05 |   0.0 |  0.00
Modify  | 0.1264     | 0.1264     | 0.1264     |   0.0 |  0.17
Other   |            | 0.01225    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8191 ave        8191 max        8191 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:       559504 ave      559504 max      559504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559504
Ave neighs/atom = 139.876
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 = 292.946621067332, Press = -10.6019214851698
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  -15341.679     -15341.679     -15495.161     -15495.161      296.92254      296.92254      59563.18       59563.18      -1118.2579     -1118.2579    
     14000  -15345.025     -15345.025     -15496.564     -15496.564      293.16365      293.16365      59474.939      59474.939      1555.3755      1555.3755    
Loop time of 74.6589 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.739 hours/ns, 13.394 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    | 74.49      | 74.49      | 74.49      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030715   | 0.030715   | 0.030715   |   0.0 |  0.04
Output  | 9.2324e-05 | 9.2324e-05 | 9.2324e-05 |   0.0 |  0.00
Modify  | 0.12588    | 0.12588    | 0.12588    |   0.0 |  0.17
Other   |            | 0.0123     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8194 ave        8194 max        8194 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:       559564 ave      559564 max      559564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559564
Ave neighs/atom = 139.891
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 = 292.945100306294, Press = -7.31815376854913
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  -15345.025     -15345.025     -15496.564     -15496.564      293.16365      293.16365      59474.939      59474.939      1555.3755      1555.3755    
     15000  -15343.116     -15343.116     -15493.449     -15493.449      290.82896      290.82896      59507.869      59507.869      910.81149      910.81149    
Loop time of 74.8077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.780 hours/ns, 13.368 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    | 74.639     | 74.639     | 74.639     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030592   | 0.030592   | 0.030592   |   0.0 |  0.04
Output  | 5.807e-05  | 5.807e-05  | 5.807e-05  |   0.0 |  0.00
Modify  | 0.1258     | 0.1258     | 0.1258     |   0.0 |  0.17
Other   |            | 0.01229    |            |       |  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:       559644 ave      559644 max      559644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559644
Ave neighs/atom = 139.911
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 = 293.062557281998, Press = -2.37388812529908
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  -15343.116     -15343.116     -15493.449     -15493.449      290.82896      290.82896      59507.869      59507.869      910.81149      910.81149    
     16000  -15339.161     -15339.161     -15493.633     -15493.633      298.83614      298.83614      59553.228      59553.228     -543.96411     -543.96411    
Loop time of 74.7642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.768 hours/ns, 13.375 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    | 74.596     | 74.596     | 74.596     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030488   | 0.030488   | 0.030488   |   0.0 |  0.04
Output  | 5.1908e-05 | 5.1908e-05 | 5.1908e-05 |   0.0 |  0.00
Modify  | 0.12598    | 0.12598    | 0.12598    |   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:           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:       559556 ave      559556 max      559556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559556
Ave neighs/atom = 139.889
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 = 293.049525134343, Press = -3.73584338881733
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  -15339.161     -15339.161     -15493.633     -15493.633      298.83614      298.83614      59553.228      59553.228     -543.96411     -543.96411    
     17000  -15344.742     -15344.742     -15497.232     -15497.232      295.00251      295.00251      59497.122      59497.122      897.71986      897.71986    
Loop time of 74.7061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.752 hours/ns, 13.386 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    | 74.537     | 74.537     | 74.537     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030677   | 0.030677   | 0.030677   |   0.0 |  0.04
Output  | 5.1587e-05 | 5.1587e-05 | 5.1587e-05 |   0.0 |  0.00
Modify  | 0.12589    | 0.12589    | 0.12589    |   0.0 |  0.17
Other   |            | 0.01224    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8174 ave        8174 max        8174 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:       559522 ave      559522 max      559522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559522
Ave neighs/atom = 139.8805
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 = 293.152416919407, Press = -2.36758889042579
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  -15344.742     -15344.742     -15497.232     -15497.232      295.00251      295.00251      59497.122      59497.122      897.71986      897.71986    
     18000  -15339.005     -15339.005     -15494.418     -15494.418      300.65728      300.65728      59559.832      59559.832     -651.73566     -651.73566    
Loop time of 74.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.765 hours/ns, 13.377 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    | 74.587     | 74.587     | 74.587     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030486   | 0.030486   | 0.030486   |   0.0 |  0.04
Output  | 5.1767e-05 | 5.1767e-05 | 5.1767e-05 |   0.0 |  0.00
Modify  | 0.12568    | 0.12568    | 0.12568    |   0.0 |  0.17
Other   |            | 0.01229    |            |       |  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:       559620 ave      559620 max      559620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559620
Ave neighs/atom = 139.905
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59535.386653225

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0