# 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 5.658032611012459*${_u_distance}
variable latticeconst_converted equal 5.658032611012459*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.65803261101246
Lattice spacing in x,y,z = 5.6580326 5.6580326 5.6580326
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.580326 56.580326 56.580326)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (56.580326 56.580326 56.580326)
  create_atoms CPU = 0.011 seconds

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

kim_interactions Ge

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

kim interactions Ge
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001
pair_coeff * * Ge
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 181132.482255555    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*1*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 181132.482255555*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 181132.482255555 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_657096500078_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -30496.897     -30496.897     -30800         -30800          293.15         293.15         181132.48      181132.48      1787.3643      1787.3643    
      1000  -30167.619     -30167.619     -30493.001     -30493.001      314.69707      314.69707      182347.15      182347.15     -353.68959     -353.68959    
Loop time of 122.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.939 hours/ns, 8.185 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.52     | 120.52     | 120.52     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20062    | 0.20062    | 0.20062    |   0.0 |  0.16
Output  | 0.00029015 | 0.00029015 | 0.00029015 |   0.0 |  0.00
Modify  | 1.3056     | 1.3056     | 1.3056     |   0.0 |  1.07
Other   |            | 0.1568     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       368000 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -30167.619     -30167.619     -30493.001     -30493.001      314.69707      314.69707      182347.15      182347.15     -353.68959     -353.68959    
      2000  -30199.288     -30199.288     -30509.863     -30509.863      300.37703      300.37703      182322.77      182322.77     -272.13058     -272.13058    
Loop time of 122.403 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.001 hours/ns, 8.170 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.73     | 120.73     | 120.73     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20783    | 0.20783    | 0.20783    |   0.0 |  0.17
Output  | 0.00028706 | 0.00028706 | 0.00028706 |   0.0 |  0.00
Modify  | 1.3071     | 1.3071     | 1.3071     |   0.0 |  1.07
Other   |            | 0.1592     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -30199.288     -30199.288     -30509.863     -30509.863      300.37703      300.37703      182322.77      182322.77     -272.13058     -272.13058    
      3000  -30182.431     -30182.431     -30492.298     -30492.298      299.69155      299.69155      182249.54      182249.54      185.59893      185.59893    
Loop time of 122.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.031 hours/ns, 8.162 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.84     | 120.84     | 120.84     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20842    | 0.20842    | 0.20842    |   0.0 |  0.17
Output  | 0.00031629 | 0.00031629 | 0.00031629 |   0.0 |  0.00
Modify  | 1.3046     | 1.3046     | 1.3046     |   0.0 |  1.06
Other   |            | 0.1594     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367984 ave      367984 max      367984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367984
Ave neighs/atom = 45.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -30182.431     -30182.431     -30492.298     -30492.298      299.69155      299.69155      182249.54      182249.54      185.59893      185.59893    
      4000  -30193.096     -30193.096     -30500.59      -30500.59       297.39742      297.39742      182173.7       182173.7       480.46469      480.46469    
Loop time of 121.168 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.658 hours/ns, 8.253 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.54     | 119.54     | 119.54     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19559    | 0.19559    | 0.19559    |   0.0 |  0.16
Output  | 0.00027949 | 0.00027949 | 0.00027949 |   0.0 |  0.00
Modify  | 1.2771     | 1.2771     | 1.2771     |   0.0 |  1.05
Other   |            | 0.1569     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367986 ave      367986 max      367986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367986
Ave neighs/atom = 45.99825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -30193.096     -30193.096     -30500.59      -30500.59       297.39742      297.39742      182173.7       182173.7       480.46469      480.46469    
      5000  -30188.074     -30188.074     -30488.066     -30488.066      290.14025      290.14025      182322.79      182322.79     -202.61299     -202.61299    
Loop time of 121 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.611 hours/ns, 8.264 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.37     | 119.37     | 119.37     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1949     | 0.1949     | 0.1949     |   0.0 |  0.16
Output  | 0.00028103 | 0.00028103 | 0.00028103 |   0.0 |  0.00
Modify  | 1.2816     | 1.2816     | 1.2816     |   0.0 |  1.06
Other   |            | 0.1558     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367988 ave      367988 max      367988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367988
Ave neighs/atom = 45.9985
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 = 298.03086844918, Press = -36.3795233633461
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -30188.074     -30188.074     -30488.066     -30488.066      290.14025      290.14025      182322.79      182322.79     -202.61299     -202.61299    
      6000  -30188.528     -30188.528     -30490.415     -30490.415      291.97356      291.97356      182432.11      182432.11     -526.38013     -526.38013    
Loop time of 121.382 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.717 hours/ns, 8.238 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.71     | 119.71     | 119.71     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19605    | 0.19605    | 0.19605    |   0.0 |  0.16
Output  | 0.00023639 | 0.00023639 | 0.00023639 |   0.0 |  0.00
Modify  | 1.3186     | 1.3186     | 1.3186     |   0.0 |  1.09
Other   |            | 0.1574     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
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 = 293.109978259287, Press = 18.9510567044456
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -30188.528     -30188.528     -30490.415     -30490.415      291.97356      291.97356      182432.11      182432.11     -526.38013     -526.38013    
      7000  -30189.869     -30189.869     -30495.418     -30495.418      295.51598      295.51598      182247.7       182247.7       150.62369      150.62369    
Loop time of 121.398 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.722 hours/ns, 8.237 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.72     | 119.72     | 119.72     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1984     | 0.1984     | 0.1984     |   0.0 |  0.16
Output  | 0.00023561 | 0.00023561 | 0.00023561 |   0.0 |  0.00
Modify  | 1.3206     | 1.3206     | 1.3206     |   0.0 |  1.09
Other   |            | 0.157      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367996 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.9995
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 = 293.38563919026, Press = 5.91907100581413
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -30189.869     -30189.869     -30495.418     -30495.418      295.51598      295.51598      182247.7       182247.7       150.62369      150.62369    
      8000  -30188.752     -30188.752     -30495.051     -30495.051      296.24107      296.24107      182314.39      182314.39     -131.75197     -131.75197    
Loop time of 128.514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.672 ns/day, 35.698 hours/ns, 7.781 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.71     | 126.71     | 126.71     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20915    | 0.20915    | 0.20915    |   0.0 |  0.16
Output  | 0.00023814 | 0.00023814 | 0.00023814 |   0.0 |  0.00
Modify  | 1.4318     | 1.4318     | 1.4318     |   0.0 |  1.11
Other   |            | 0.1674     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367994 ave      367994 max      367994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367994
Ave neighs/atom = 45.99925
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 = 293.229685309647, Press = 1.13874045153258
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -30188.752     -30188.752     -30495.051     -30495.051      296.24107      296.24107      182314.39      182314.39     -131.75197     -131.75197    
      9000  -30191.272     -30191.272     -30495.587     -30495.587      294.32164      294.32164      182246.49      182246.49      154.65077      154.65077    
Loop time of 122.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.960 hours/ns, 8.179 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.57     | 120.57     | 120.57     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19972    | 0.19972    | 0.19972    |   0.0 |  0.16
Output  | 0.0002392  | 0.0002392  | 0.0002392  |   0.0 |  0.00
Modify  | 1.3273     | 1.3273     | 1.3273     |   0.0 |  1.09
Other   |            | 0.1588     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367996 ave      367996 max      367996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367996
Ave neighs/atom = 45.9995
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 = 293.171417135616, Press = 3.41872746381016
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -30191.272     -30191.272     -30495.587     -30495.587      294.32164      294.32164      182246.49      182246.49      154.65077      154.65077    
     10000  -30189.25      -30189.25      -30487.213     -30487.213      288.17948      288.17948      182188.09      182188.09      378.32689      378.32689    
Loop time of 142.094 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.471 hours/ns, 7.038 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.05     | 140.05     | 140.05     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22888    | 0.22888    | 0.22888    |   0.0 |  0.16
Output  | 0.00032938 | 0.00032938 | 0.00032938 |   0.0 |  0.00
Modify  | 1.6297     | 1.6297     | 1.6297     |   0.0 |  1.15
Other   |            | 0.1832     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367988 ave      367988 max      367988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367988
Ave neighs/atom = 45.9985
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 = 293.155585674554, Press = -5.50264240894198
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -30189.25      -30189.25      -30487.213     -30487.213      288.17948      288.17948      182188.09      182188.09      378.32689      378.32689    
     11000  -30189.431     -30189.431     -30493.434     -30493.434      294.02003      294.02003      182543.74      182543.74     -1019.8277     -1019.8277    
Loop time of 143.988 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.997 hours/ns, 6.945 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.8      | 141.8      | 141.8      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2379     | 0.2379     | 0.2379     |   0.0 |  0.17
Output  | 0.00024439 | 0.00024439 | 0.00024439 |   0.0 |  0.00
Modify  | 1.7577     | 1.7577     | 1.7577     |   0.0 |  1.22
Other   |            | 0.1907     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
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
182296.99223376

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0