# 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 4.044650778174401*${_u_distance}
variable latticeconst_converted equal 4.044650778174401*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0446507781744
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.250676169    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.250676169/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.250676169/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.250676169/(1*1*${_u_distance})
variable      V0_metal equal 66167.250676169/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.250676169*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.250676169 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_618133763375_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13278.129     -13278.129     -13440         -13440          313.15         313.15         66167.251      66167.251      2613.0301      2613.0301    
      1000  -13098.01      -13098.01      -13268.515     -13268.515      329.8529       329.8529       67537.287      67537.287     -684.15209     -684.15209    
Loop time of 175.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.706 hours/ns, 5.703 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.7      | 174.7      | 174.7      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079568   | 0.079568   | 0.079568   |   0.0 |  0.05
Output  | 0.00017245 | 0.00017245 | 0.00017245 |   0.0 |  0.00
Modify  | 0.54333    | 0.54333    | 0.54333    |   0.0 |  0.31
Other   |            | 0.01627    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13098.01      -13098.01      -13268.515     -13268.515      329.8529       329.8529       67537.287      67537.287     -684.15209     -684.15209    
      2000  -13115.997     -13115.997     -13275.36      -13275.36       308.29727      308.29727      67450.684      67450.684     -367.26668     -367.26668    
Loop time of 95.3593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.489 hours/ns, 10.487 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.122     | 95.122     | 95.122     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036014   | 0.036014   | 0.036014   |   0.0 |  0.04
Output  | 0.00011461 | 0.00011461 | 0.00011461 |   0.0 |  0.00
Modify  | 0.17484    | 0.17484    | 0.17484    |   0.0 |  0.18
Other   |            | 0.02597    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312570 ave      312570 max      312570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312570
Ave neighs/atom = 78.1425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13115.997     -13115.997     -13275.36      -13275.36       308.29727      308.29727      67450.684      67450.684     -367.26668     -367.26668    
      3000  -13103.79      -13103.79      -13261.847     -13261.847      305.77011      305.77011      67429.741      67429.741      751.58987      751.58987    
Loop time of 78.3613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.767 hours/ns, 12.761 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.168     | 78.168     | 78.168     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025744   | 0.025744   | 0.025744   |   0.0 |  0.03
Output  | 0.00061158 | 0.00061158 | 0.00061158 |   0.0 |  0.00
Modify  | 0.14322    | 0.14322    | 0.14322    |   0.0 |  0.18
Other   |            | 0.02398    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312580 ave      312580 max      312580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312580
Ave neighs/atom = 78.145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13103.79      -13103.79      -13261.847     -13261.847      305.77011      305.77011      67429.741      67429.741      751.58987      751.58987    
      4000  -13113.018     -13113.018     -13271.11      -13271.11       305.84106      305.84106      67427.599      67427.599      102.01978      102.01978    
Loop time of 78.1886 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.719 hours/ns, 12.790 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.977     | 77.977     | 77.977     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026499   | 0.026499   | 0.026499   |   0.0 |  0.03
Output  | 0.00011199 | 0.00011199 | 0.00011199 |   0.0 |  0.00
Modify  | 0.15229    | 0.15229    | 0.15229    |   0.0 |  0.19
Other   |            | 0.03286    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312694 ave      312694 max      312694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312694
Ave neighs/atom = 78.1735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13113.018     -13113.018     -13271.11      -13271.11       305.84106      305.84106      67427.599      67427.599      102.01978      102.01978    
      5000  -13107.987     -13107.987     -13267.709     -13267.709      308.99136      308.99136      67511.889      67511.889     -545.01433     -545.01433    
Loop time of 72.7259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.202 hours/ns, 13.750 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.535     | 72.535     | 72.535     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028368   | 0.028368   | 0.028368   |   0.0 |  0.04
Output  | 0.00017549 | 0.00017549 | 0.00017549 |   0.0 |  0.00
Modify  | 0.14307    | 0.14307    | 0.14307    |   0.0 |  0.20
Other   |            | 0.01899    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312512 ave      312512 max      312512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312512
Ave neighs/atom = 78.128
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 = 317.132925327043, Press = -186.968602621127
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13107.987     -13107.987     -13267.709     -13267.709      308.99136      308.99136      67511.889      67511.889     -545.01433     -545.01433    
      6000  -13108.827     -13108.827     -13270.895     -13270.895      313.53111      313.53111      67454.552      67454.552     -80.291335     -80.291335    
Loop time of 75.0356 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.843 hours/ns, 13.327 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.834     | 74.834     | 74.834     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028631   | 0.028631   | 0.028631   |   0.0 |  0.04
Output  | 0.00018787 | 0.00018787 | 0.00018787 |   0.0 |  0.00
Modify  | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.20
Other   |            | 0.01935    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312566 ave      312566 max      312566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312566
Ave neighs/atom = 78.1415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.762119394143, Press = 31.07367210566
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13108.827     -13108.827     -13270.895     -13270.895      313.53111      313.53111      67454.552      67454.552     -80.291335     -80.291335    
      7000  -13109.975     -13109.975     -13273.111     -13273.111      315.59839      315.59839      67300.245      67300.245      1537.6329      1537.6329    
Loop time of 70.8353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.676 hours/ns, 14.117 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.651     | 70.651     | 70.651     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026342   | 0.026342   | 0.026342   |   0.0 |  0.04
Output  | 7.7646e-05 | 7.7646e-05 | 7.7646e-05 |   0.0 |  0.00
Modify  | 0.14279    | 0.14279    | 0.14279    |   0.0 |  0.20
Other   |            | 0.01528    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312612 ave      312612 max      312612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312612
Ave neighs/atom = 78.153
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180326866597, Press = -9.3179028230023
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13109.975     -13109.975     -13273.111     -13273.111      315.59839      315.59839      67300.245      67300.245      1537.6329      1537.6329    
      8000  -13108.808     -13108.808     -13271.001     -13271.001      313.77385      313.77385      67487.081      67487.081     -508.19229     -508.19229    
Loop time of 70.0055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.446 hours/ns, 14.285 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    | 69.82      | 69.82      | 69.82      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025935   | 0.025935   | 0.025935   |   0.0 |  0.04
Output  | 7.2246e-05 | 7.2246e-05 | 7.2246e-05 |   0.0 |  0.00
Modify  | 0.14476    | 0.14476    | 0.14476    |   0.0 |  0.21
Other   |            | 0.01434    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312706 ave      312706 max      312706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312706
Ave neighs/atom = 78.1765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.850385369481, Press = -10.6058421001272
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13108.808     -13108.808     -13271.001     -13271.001      313.77385      313.77385      67487.081      67487.081     -508.19229     -508.19229    
      9000  -13114.433     -13114.433     -13276.509     -13276.509      313.54608      313.54608      67465.529      67465.529     -604.56132     -604.56132    
Loop time of 69.4207 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.245 ns/day, 19.284 hours/ns, 14.405 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.23      | 69.23      | 69.23      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027133   | 0.027133   | 0.027133   |   0.0 |  0.04
Output  | 8.2615e-05 | 8.2615e-05 | 8.2615e-05 |   0.0 |  0.00
Modify  | 0.14722    | 0.14722    | 0.14722    |   0.0 |  0.21
Other   |            | 0.0164     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312590 ave      312590 max      312590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312590
Ave neighs/atom = 78.1475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.670533580371, Press = 0.491166788204887
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13114.433     -13114.433     -13276.509     -13276.509      313.54608      313.54608      67465.529      67465.529     -604.56132     -604.56132    
     10000  -13108.13      -13108.13      -13271.049     -13271.049      315.17723      315.17723      67422.412      67422.412      204.71145      204.71145    
Loop time of 69.5901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.331 hours/ns, 14.370 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.412     | 69.412     | 69.412     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025059   | 0.025059   | 0.025059   |   0.0 |  0.04
Output  | 7.3718e-05 | 7.3718e-05 | 7.3718e-05 |   0.0 |  0.00
Modify  | 0.13985    | 0.13985    | 0.13985    |   0.0 |  0.20
Other   |            | 0.01355    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312622 ave      312622 max      312622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312622
Ave neighs/atom = 78.1555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.466581996955, Press = 0.130659442764288
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13108.13      -13108.13      -13271.049     -13271.049      315.17723      315.17723      67422.412      67422.412      204.71145      204.71145    
     11000  -13109.893     -13109.893     -13273.735     -13273.735      316.96289      316.96289      67421.901      67421.901      99.254729      99.254729    
Loop time of 70.9544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.710 hours/ns, 14.094 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.772     | 70.772     | 70.772     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025924   | 0.025924   | 0.025924   |   0.0 |  0.04
Output  | 9.4027e-05 | 9.4027e-05 | 9.4027e-05 |   0.0 |  0.00
Modify  | 0.14329    | 0.14329    | 0.14329    |   0.0 |  0.20
Other   |            | 0.01301    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312560 ave      312560 max      312560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312560
Ave neighs/atom = 78.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.429924492128, Press = -3.78025654217488
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13109.893     -13109.893     -13273.735     -13273.735      316.96289      316.96289      67421.901      67421.901      99.254729      99.254729    
     12000  -13108.148     -13108.148     -13269.985     -13269.985      313.0833       313.0833       67573.514      67573.514     -1368.418      -1368.418     
Loop time of 70.8227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.673 hours/ns, 14.120 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.645     | 70.645     | 70.645     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024944   | 0.024944   | 0.024944   |   0.0 |  0.04
Output  | 7.8818e-05 | 7.8818e-05 | 7.8818e-05 |   0.0 |  0.00
Modify  | 0.1395     | 0.1395     | 0.1395     |   0.0 |  0.20
Other   |            | 0.01295    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312604 ave      312604 max      312604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312604
Ave neighs/atom = 78.151
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831586355914, Press = -5.8102655978435
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13108.148     -13108.148     -13269.985     -13269.985      313.0833       313.0833       67573.514      67573.514     -1368.418      -1368.418     
     13000  -13108.537     -13108.537     -13271.135     -13271.135      314.55564      314.55564      67492.604      67492.604     -546.99241     -546.99241    
Loop time of 69.5824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.328 hours/ns, 14.371 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    | 69.411     | 69.411     | 69.411     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024131   | 0.024131   | 0.024131   |   0.0 |  0.03
Output  | 8.9448e-05 | 8.9448e-05 | 8.9448e-05 |   0.0 |  0.00
Modify  | 0.13494    | 0.13494    | 0.13494    |   0.0 |  0.19
Other   |            | 0.01193    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312456 ave      312456 max      312456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312456
Ave neighs/atom = 78.114
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887321223651, Press = 5.52228939814443
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13108.537     -13108.537     -13271.135     -13271.135      314.55564      314.55564      67492.604      67492.604     -546.99241     -546.99241    
     14000  -13103.836     -13103.836     -13270.275     -13270.275      321.98829      321.98829      67393.48       67393.48       665.64042      665.64042    
Loop time of 71.1913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.775 hours/ns, 14.047 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.022     | 71.022     | 71.022     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023906   | 0.023906   | 0.023906   |   0.0 |  0.03
Output  | 6.0974e-05 | 6.0974e-05 | 6.0974e-05 |   0.0 |  0.00
Modify  | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.19
Other   |            | 0.01207    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312604 ave      312604 max      312604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312604
Ave neighs/atom = 78.151
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158063560318, Press = -0.782919537282699
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13103.836     -13103.836     -13270.275     -13270.275      321.98829      321.98829      67393.48       67393.48       665.64042      665.64042    
     15000  -13111.239     -13111.239     -13272.693     -13272.693      312.34314      312.34314      67454.354      67454.354     -227.18542     -227.18542    
Loop time of 72.5881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.163 hours/ns, 13.776 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.406     | 72.406     | 72.406     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025583   | 0.025583   | 0.025583   |   0.0 |  0.04
Output  | 7.5252e-05 | 7.5252e-05 | 7.5252e-05 |   0.0 |  0.00
Modify  | 0.14299    | 0.14299    | 0.14299    |   0.0 |  0.20
Other   |            | 0.0134     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312660 ave      312660 max      312660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312660
Ave neighs/atom = 78.165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.222462882467, Press = -3.12654370299259
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13111.239     -13111.239     -13272.693     -13272.693      312.34314      312.34314      67454.354      67454.354     -227.18542     -227.18542    
     16000  -13103.862     -13103.862     -13266.85      -13266.85       315.31216      315.31216      67556.997      67556.997     -932.435       -932.435      
Loop time of 71.1612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.767 hours/ns, 14.053 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.971     | 70.971     | 70.971     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025606   | 0.025606   | 0.025606   |   0.0 |  0.04
Output  | 8.5199e-05 | 8.5199e-05 | 8.5199e-05 |   0.0 |  0.00
Modify  | 0.15028    | 0.15028    | 0.15028    |   0.0 |  0.21
Other   |            | 0.01419    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312532 ave      312532 max      312532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312532
Ave neighs/atom = 78.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.350524868684, Press = 0.267440366056156
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13103.862     -13103.862     -13266.85      -13266.85       315.31216      315.31216      67556.997      67556.997     -932.435       -932.435      
     17000  -13110.672     -13110.672     -13270.725     -13270.725      309.63266      309.63266      67391.21       67391.21       582.59191      582.59191    
Loop time of 67.0371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.621 hours/ns, 14.917 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.855     | 66.855     | 66.855     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025655   | 0.025655   | 0.025655   |   0.0 |  0.04
Output  | 7.974e-05  | 7.974e-05  | 7.974e-05  |   0.0 |  0.00
Modify  | 0.14178    | 0.14178    | 0.14178    |   0.0 |  0.21
Other   |            | 0.01484    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312508 ave      312508 max      312508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312508
Ave neighs/atom = 78.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.403209094639, Press = 3.14593182500766
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13110.672     -13110.672     -13270.725     -13270.725      309.63266      309.63266      67391.21       67391.21       582.59191      582.59191    
     18000  -13108.024     -13108.024     -13271.082     -13271.082      315.44738      315.44738      67393.083      67393.083      616.95453      616.95453    
Loop time of 66.2365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.304 ns/day, 18.399 hours/ns, 15.097 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.058     | 66.058     | 66.058     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025001   | 0.025001   | 0.025001   |   0.0 |  0.04
Output  | 8.8125e-05 | 8.8125e-05 | 8.8125e-05 |   0.0 |  0.00
Modify  | 0.13993    | 0.13993    | 0.13993    |   0.0 |  0.21
Other   |            | 0.01379    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312536 ave      312536 max      312536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312536
Ave neighs/atom = 78.134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.395265064214, Press = -1.48139024139091
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13108.024     -13108.024     -13271.082     -13271.082      315.44738      315.44738      67393.083      67393.083      616.95453      616.95453    
     19000  -13111.603     -13111.603     -13273.09      -13273.09       312.40767      312.40767      67471.506      67471.506     -533.81608     -533.81608    
Loop time of 66.2947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.303 ns/day, 18.415 hours/ns, 15.084 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.112     | 66.112     | 66.112     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025936   | 0.025936   | 0.025936   |   0.0 |  0.04
Output  | 7.5242e-05 | 7.5242e-05 | 7.5242e-05 |   0.0 |  0.00
Modify  | 0.14129    | 0.14129    | 0.14129    |   0.0 |  0.21
Other   |            | 0.01502    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312608 ave      312608 max      312608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312608
Ave neighs/atom = 78.152
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.275164412656, Press = -1.08659398384871
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13111.603     -13111.603     -13273.09      -13273.09       312.40767      312.40767      67471.506      67471.506     -533.81608     -533.81608    
     20000  -13108.08      -13108.08      -13272.063     -13272.063      317.23538      317.23538      67456.123      67456.123     -196.12979     -196.12979    
Loop time of 66.1728 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.381 hours/ns, 15.112 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.002     | 66.002     | 66.002     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024447   | 0.024447   | 0.024447   |   0.0 |  0.04
Output  | 7.9249e-05 | 7.9249e-05 | 7.9249e-05 |   0.0 |  0.00
Modify  | 0.1337     | 0.1337     | 0.1337     |   0.0 |  0.20
Other   |            | 0.01243    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312548 ave      312548 max      312548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312548
Ave neighs/atom = 78.137
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67446.5394927535

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0