# 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 5.355957195162773*${_u_distance}
variable latticeconst_converted equal 5.355957195162773*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.35595719516277
Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  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 (53.559572 53.559572 53.559572)
  create_atoms CPU = 0.009 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reax/c  NULL safezone 3.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXX52zH0g/ffield-CaSiOH-lammps.reax.txt Si
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 153642.474252245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 153642.474252245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 153642.474252245 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_714124634215_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 893.6 | 893.6 | 893.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -832131.88     -36084.653     -838644.73     -36367.077      273.15         273.15         153642.47      153642.47      1937.7514      1963.4266    
      1000  -825067        -35778.291     -831734.85     -36067.436      279.65061      279.65061      153632.4       153632.4      -641.25601     -649.75265    
Loop time of 1666.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 462.875 hours/ns, 0.600 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    | 1313.6     | 1313.6     | 1313.6     |   0.0 | 78.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43358    | 0.43358    | 0.43358    |   0.0 |  0.03
Output  | 0.00031726 | 0.00031726 | 0.00031726 |   0.0 |  0.00
Modify  | 352.13     | 352.13     | 352.13     |   0.0 | 21.13
Other   |            | 0.181      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15171 ave       15171 max       15171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8731e+06 ave  1.8731e+06 max  1.8731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1873098
Ave neighs/atom = 234.13725
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
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -825067        -35778.291     -831734.85     -36067.436      279.65061      279.65061      153632.4       153632.4      -641.25601     -649.75265    
      2000  -825829.74     -35811.366     -831903.07     -36074.731      254.71667      254.71667      153425.79      153425.79      322.21789      326.48728    
Loop time of 1663.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 462.044 hours/ns, 0.601 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    | 1310.6     | 1310.6     | 1310.6     |   0.0 | 78.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44234    | 0.44234    | 0.44234    |   0.0 |  0.03
Output  | 0.00032445 | 0.00032445 | 0.00032445 |   0.0 |  0.00
Modify  | 352.16     | 352.16     | 352.16     |   0.0 | 21.17
Other   |            | 0.1807     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15689 ave       15689 max       15689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82925e+06 ave 1.82925e+06 max 1.82925e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1829246
Ave neighs/atom = 228.65575
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
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -825829.74     -35811.366     -831903.07     -36074.731      254.71667      254.71667      153425.79      153425.79      322.21789      326.48728    
      3000  -825368.32     -35791.357     -831925.21     -36075.691      274.99727      274.99727      153385.9       153385.9       748.28752      758.20233    
Loop time of 1665.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 462.756 hours/ns, 0.600 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    | 1312.8     | 1312.8     | 1312.8     |   0.0 | 78.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44312    | 0.44312    | 0.44312    |   0.0 |  0.03
Output  | 0.00037026 | 0.00037026 | 0.00037026 |   0.0 |  0.00
Modify  | 352.52     | 352.52     | 352.52     |   0.0 | 21.16
Other   |            | 0.1809     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15793 ave       15793 max       15793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83358e+06 ave 1.83358e+06 max 1.83358e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833583
Ave neighs/atom = 229.19788
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
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -825368.32     -35791.357     -831925.21     -36075.691      274.99727      274.99727      153385.9       153385.9       748.28752      758.20233    
      4000  -825662.73     -35804.124     -832018.69     -36079.745      266.5701       266.5701       153435.96      153435.96      529.08846      536.09889    
Loop time of 1650.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 458.476 hours/ns, 0.606 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    | 1301.1     | 1301.1     | 1301.1     |   0.0 | 78.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43295    | 0.43295    | 0.43295    |   0.0 |  0.03
Output  | 0.00030599 | 0.00030599 | 0.00030599 |   0.0 |  0.00
Modify  | 348.76     | 348.76     | 348.76     |   0.0 | 21.13
Other   |            | 0.1785     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15768 ave       15768 max       15768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83429e+06 ave 1.83429e+06 max 1.83429e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834293
Ave neighs/atom = 229.28662
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
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -825662.73     -35804.124     -832018.69     -36079.745      266.5701       266.5701       153435.96      153435.96      529.08846      536.09889    
      5000  -825528.99     -35798.325     -832043.33     -36080.813      273.21236      273.21236      153503.49      153503.49      219.65218      222.56257    
Loop time of 1813.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 503.646 hours/ns, 0.552 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    | 1439.7     | 1439.7     | 1439.7     |   0.0 | 79.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47318    | 0.47318    | 0.47318    |   0.0 |  0.03
Output  | 0.00030557 | 0.00030557 | 0.00030557 |   0.0 |  0.00
Modify  | 372.75     | 372.75     | 372.75     |   0.0 | 20.56
Other   |            | 0.192      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15861 ave       15861 max       15861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83356e+06 ave 1.83356e+06 max 1.83356e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833557
Ave neighs/atom = 229.19463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 275.740739502729, Press = -443.709630297913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -825528.99     -35798.325     -832043.33     -36080.813      273.21236      273.21236      153503.49      153503.49      219.65218      222.56257    
      6000  -825514.38     -35797.691     -831896.44     -36074.444      267.66428      267.66428      153569.78      153569.78     -310.83369     -314.95223    
Loop time of 1831.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 508.868 hours/ns, 0.546 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    | 1452.9     | 1452.9     | 1452.9     |   0.0 | 79.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48447    | 0.48447    | 0.48447    |   0.0 |  0.03
Output  | 0.00033014 | 0.00033014 | 0.00033014 |   0.0 |  0.00
Modify  | 378.37     | 378.37     | 378.37     |   0.0 | 20.65
Other   |            | 0.1954     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15760 ave       15760 max       15760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83188e+06 ave 1.83188e+06 max 1.83188e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831882
Ave neighs/atom = 228.98525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.74259416679, Press = -32.7994121490155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -825514.38     -35797.691     -831896.44     -36074.444      267.66428      267.66428      153569.78      153569.78     -310.83369     -314.95223    
      7000  -825653.45     -35803.722     -832145.08     -36085.226      272.25969      272.25969      153688.08      153688.08     -845.17177     -856.3703     
Loop time of 1758.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 488.471 hours/ns, 0.569 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    | 1391.8     | 1391.8     | 1391.8     |   0.0 | 79.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46367    | 0.46367    | 0.46367    |   0.0 |  0.03
Output  | 0.000369   | 0.000369   | 0.000369   |   0.0 |  0.00
Modify  | 366.02     | 366.02     | 366.02     |   0.0 | 20.81
Other   |            | 0.1898     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15683 ave       15683 max       15683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83045e+06 ave 1.83045e+06 max 1.83045e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830451
Ave neighs/atom = 228.80638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.238332150526, Press = -12.147038143832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -825653.45     -35803.722     -832145.08     -36085.226      272.25969      272.25969      153688.08      153688.08     -845.17177     -856.3703     
      8000  -825437.13     -35794.342     -831998.18     -36078.856      275.17157      275.17157      153725.29      153725.29     -1156.8618     -1172.1902    
Loop time of 1647.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 457.645 hours/ns, 0.607 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    | 1297.8     | 1297.8     | 1297.8     |   0.0 | 78.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44058    | 0.44058    | 0.44058    |   0.0 |  0.03
Output  | 0.00027714 | 0.00027714 | 0.00027714 |   0.0 |  0.00
Modify  | 349.15     | 349.15     | 349.15     |   0.0 | 21.19
Other   |            | 0.1782     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15768 ave       15768 max       15768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82933e+06 ave 1.82933e+06 max 1.82933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1829334
Ave neighs/atom = 228.66675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.141454079135, Press = -5.53641489764104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -825437.13     -35794.342     -831998.18     -36078.856      275.17157      275.17157      153725.29      153725.29     -1156.8618     -1172.1902    
      9000  -825655.25     -35803.8       -832158.03     -36085.787      272.72787      272.72787      153632.94      153632.94     -525.55998     -532.52365    
Loop time of 1637.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.053 ns/day, 454.870 hours/ns, 0.611 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    | 1290.2     | 1290.2     | 1290.2     |   0.0 | 78.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42862    | 0.42862    | 0.42862    |   0.0 |  0.03
Output  | 0.00027815 | 0.00027815 | 0.00027815 |   0.0 |  0.00
Modify  | 346.69     | 346.69     | 346.69     |   0.0 | 21.17
Other   |            | 0.1771     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15702 ave       15702 max       15702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82895e+06 ave 1.82895e+06 max 1.82895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1828951
Ave neighs/atom = 228.61888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.074552744866, Press = -4.32182394906753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -825655.25     -35803.8       -832158.03     -36085.787      272.72787      272.72787      153632.94      153632.94     -525.55998     -532.52365    
     10000  -825493.03     -35796.766     -832153.72     -36085.601      279.3505       279.3505       153611.21      153611.21     -279.9047      -283.61344    
Loop time of 1648.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 458.012 hours/ns, 0.606 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    | 1299.8     | 1299.8     | 1299.8     |   0.0 | 78.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42509    | 0.42509    | 0.42509    |   0.0 |  0.03
Output  | 0.00028179 | 0.00028179 | 0.00028179 |   0.0 |  0.00
Modify  | 348.48     | 348.48     | 348.48     |   0.0 | 21.13
Other   |            | 0.1764     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15711 ave       15711 max       15711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83031e+06 ave 1.83031e+06 max 1.83031e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830314
Ave neighs/atom = 228.78925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.192869069348, Press = -1.03676867475632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -825493.03     -35796.766     -832153.72     -36085.601      279.3505       279.3505       153611.21      153611.21     -279.9047      -283.61344    
     11000  -825475.55     -35796.007     -832011.39     -36079.428      274.11411      274.11411      153671.06      153671.06     -799.56888     -810.16316    
Loop time of 1841.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 511.661 hours/ns, 0.543 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    | 1461.7     | 1461.7     | 1461.7     |   0.0 | 79.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47936    | 0.47936    | 0.47936    |   0.0 |  0.03
Output  | 0.00033196 | 0.00033196 | 0.00033196 |   0.0 |  0.00
Modify  | 379.62     | 379.62     | 379.62     |   0.0 | 20.61
Other   |            | 0.1963     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15650 ave       15650 max       15650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82978e+06 ave 1.82978e+06 max 1.82978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1829776
Ave neighs/atom = 228.722
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
153539.811566882

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0