# 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 5.152935631573201*${_u_distance}
variable latticeconst_converted equal 5.152935631573201*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.1529356315732
Lattice spacing in x,y,z = 5.1529356 5.1529356 5.1529356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  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 (51.529356 51.529356 51.529356)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 140.116*${_u_mass}
variable mass_converted equal 140.116*1

kim_interactions Ce

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

kim interactions Ce
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXnsMUiQ/ReaxFF_HOSiCeNaCl.txt Ce
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/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 140.116

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136824.58903756    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136824.58903756*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136824.58903756 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_282799919035_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 reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 302 | 302 | 302 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -365982.07     -15870.485     -369238.09     -16011.679      273.15         273.15         136824.59      136824.59      1087.8348      1102.2487    
      1000  -362093.37     -15701.855     -365297.06     -15840.78       268.75974      268.75974      151147.83      151147.83      4844.3043      4908.4914    
Loop time of 164.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.692 hours/ns, 6.079 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    | 146.62     | 146.62     | 146.62     |   0.0 | 89.13
Neigh   | 0.22785    | 0.22785    | 0.22785    |   0.0 |  0.14
Comm    | 0.037369   | 0.037369   | 0.037369   |   0.0 |  0.02
Output  | 0.00020306 | 0.00020306 | 0.00020306 |   0.0 |  0.00
Modify  | 17.589     | 17.589     | 17.589     |   0.0 | 10.69
Other   |            | 0.01845    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         485795 ave      485795 max      485795 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 485795
Ave neighs/atom = 121.44875
Neighbor list builds = 5
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) = 301.6 | 301.6 | 301.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -362093.37     -15701.855     -365297.06     -15840.78       268.75974      268.75974      151147.83      151147.83      4844.3043      4908.4914    
      2000  -362389.38     -15714.691     -365773.21     -15861.427      283.87205      283.87205      159645.73      159645.73     -502.92269     -509.58641    
Loop time of 141.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.200 hours/ns, 7.086 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.01     | 127.01     | 127.01     |   0.0 | 90.00
Neigh   | 0.20015    | 0.20015    | 0.20015    |   0.0 |  0.14
Comm    | 0.035134   | 0.035134   | 0.035134   |   0.0 |  0.02
Output  | 0.00011713 | 0.00011713 | 0.00011713 |   0.0 |  0.00
Modify  | 13.854     | 13.854     | 13.854     |   0.0 |  9.82
Other   |            | 0.017      |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449486 ave      449486 max      449486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449486
Ave neighs/atom = 112.3715
Neighbor list builds = 5
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) = 301.1 | 301.1 | 301.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -362389.38     -15714.691     -365773.21     -15861.427      283.87205      283.87205      159645.73      159645.73     -502.92269     -509.58641    
      3000  -362930.44     -15738.153     -366071.94     -15874.382      263.543        263.543        160322.25      160322.25     -10.624438     -10.765212    
Loop time of 139.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.800 hours/ns, 7.159 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.85     | 125.85     | 125.85     |   0.0 | 90.10
Neigh   | 0.1877     | 0.1877     | 0.1877     |   0.0 |  0.13
Comm    | 0.034658   | 0.034658   | 0.034658   |   0.0 |  0.02
Output  | 0.00011164 | 0.00011164 | 0.00011164 |   0.0 |  0.00
Modify  | 13.59      | 13.59      | 13.59      |   0.0 |  9.73
Other   |            | 0.01656    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448492 ave      448492 max      448492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448492
Ave neighs/atom = 112.123
Neighbor list builds = 5
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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -362930.44     -15738.153     -366071.94     -15874.382      263.543        263.543        160322.25      160322.25     -10.624438     -10.765212    
      4000  -362886.05     -15736.228     -366109.84     -15876.025      270.4465       270.4465       160453.33      160453.33      236.12282      239.25144    
Loop time of 139.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.743 hours/ns, 7.170 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.66     | 125.66     | 125.66     |   0.0 | 90.10
Neigh   | 0.15032    | 0.15032    | 0.15032    |   0.0 |  0.11
Comm    | 0.035006   | 0.035006   | 0.035006   |   0.0 |  0.03
Output  | 0.00011621 | 0.00011621 | 0.00011621 |   0.0 |  0.00
Modify  | 13.609     | 13.609     | 13.609     |   0.0 |  9.76
Other   |            | 0.01682    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447632 ave      447632 max      447632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447632
Ave neighs/atom = 111.908
Neighbor list builds = 4
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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -362886.05     -15736.228     -366109.84     -15876.025      270.4465       270.4465       160453.33      160453.33      236.12282      239.25144    
      5000  -362777.92     -15731.539     -366036.54     -15872.847      273.36859      273.36859      160537.63      160537.63      30.140339      30.539698    
Loop time of 139.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.686 hours/ns, 7.180 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.6      | 125.6      | 125.6      |   0.0 | 90.18
Neigh   | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.11
Comm    | 0.034591   | 0.034591   | 0.034591   |   0.0 |  0.02
Output  | 8.6252e-05 | 8.6252e-05 | 8.6252e-05 |   0.0 |  0.00
Modify  | 13.471     | 13.471     | 13.471     |   0.0 |  9.67
Other   |            | 0.01666    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447373 ave      447373 max      447373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447373
Ave neighs/atom = 111.84325
Neighbor list builds = 4
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 = 271.288097622232, Press = -48.2230370534299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -362777.92     -15731.539     -366036.54     -15872.847      273.36859      273.36859      160537.63      160537.63      30.140339      30.539698    
      6000  -362727.94     -15729.372     -365997.82     -15871.167      274.31314      274.31314      160725.43      160725.43     -516.39784     -523.24011    
Loop time of 139.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.670 hours/ns, 7.183 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.51     | 125.51     | 125.51     |   0.0 | 90.16
Neigh   | 0.15027    | 0.15027    | 0.15027    |   0.0 |  0.11
Comm    | 0.034453   | 0.034453   | 0.034453   |   0.0 |  0.02
Output  | 7.4179e-05 | 7.4179e-05 | 7.4179e-05 |   0.0 |  0.00
Modify  | 13.501     | 13.501     | 13.501     |   0.0 |  9.70
Other   |            | 0.01668    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447185 ave      447185 max      447185 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447185
Ave neighs/atom = 111.79625
Neighbor list builds = 4
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 = 273.17669792841, Press = -2.4553567541995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -362727.94     -15729.372     -365997.82     -15871.167      274.31314      274.31314      160725.43      160725.43     -516.39784     -523.24011    
      7000  -362674.44     -15727.052     -365999.32     -15871.232      278.9267       278.9267       160597.95      160597.95      238.48445      241.64437    
Loop time of 139.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.707 hours/ns, 7.176 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.66     | 125.66     | 125.66     |   0.0 | 90.18
Neigh   | 0.15058    | 0.15058    | 0.15058    |   0.0 |  0.11
Comm    | 0.034599   | 0.034599   | 0.034599   |   0.0 |  0.02
Output  | 7.0693e-05 | 7.0693e-05 | 7.0693e-05 |   0.0 |  0.00
Modify  | 13.478     | 13.478     | 13.478     |   0.0 |  9.67
Other   |            | 0.01671    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447447 ave      447447 max      447447 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447447
Ave neighs/atom = 111.86175
Neighbor list builds = 4
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 = 273.286274988423, Press = -1.87187116901927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -362674.44     -15727.052     -365999.32     -15871.232      278.9267       278.9267       160597.95      160597.95      238.48445      241.64437    
      8000  -362695.75     -15727.976     -366017.83     -15872.035      278.69168      278.69168      160676.53      160676.53     -20.433256     -20.703997    
Loop time of 139.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.678 hours/ns, 7.182 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.57     | 125.57     | 125.57     |   0.0 | 90.18
Neigh   | 0.15021    | 0.15021    | 0.15021    |   0.0 |  0.11
Comm    | 0.034591   | 0.034591   | 0.034591   |   0.0 |  0.02
Output  | 7.1354e-05 | 7.1354e-05 | 7.1354e-05 |   0.0 |  0.00
Modify  | 13.472     | 13.472     | 13.472     |   0.0 |  9.68
Other   |            | 0.01676    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447290 ave      447290 max      447290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447290
Ave neighs/atom = 111.8225
Neighbor list builds = 4
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 = 273.281627207314, Press = 0.312901223567133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -362695.75     -15727.976     -366017.83     -15872.035      278.69168      278.69168      160676.53      160676.53     -20.433256     -20.703997    
      9000  -362769.8      -15731.187     -366001.8      -15871.34       271.1348       271.1348       160707.74      160707.74     -306.67367     -310.73709    
Loop time of 139.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.667 hours/ns, 7.184 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.54     | 125.54     | 125.54     |   0.0 | 90.19
Neigh   | 0.15011    | 0.15011    | 0.15011    |   0.0 |  0.11
Comm    | 0.035304   | 0.035304   | 0.035304   |   0.0 |  0.03
Output  | 6.2037e-05 | 6.2037e-05 | 6.2037e-05 |   0.0 |  0.00
Modify  | 13.458     | 13.458     | 13.458     |   0.0 |  9.67
Other   |            | 0.01684    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447172 ave      447172 max      447172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447172
Ave neighs/atom = 111.793
Neighbor list builds = 4
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 = 273.137286478343, Press = -3.53910772469955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -362769.8      -15731.187     -366001.8      -15871.34       271.1348       271.1348       160707.74      160707.74     -306.67367     -310.73709    
     10000  -362754.47     -15730.523     -366002.1      -15871.353      272.44572      272.44572      160727.62      160727.62     -17.45601      -17.687302    
Loop time of 139.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.621 hours/ns, 7.192 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.37     | 125.37     | 125.37     |   0.0 | 90.17
Neigh   | 0.15053    | 0.15053    | 0.15053    |   0.0 |  0.11
Comm    | 0.034617   | 0.034617   | 0.034617   |   0.0 |  0.02
Output  | 7.6173e-05 | 7.6173e-05 | 7.6173e-05 |   0.0 |  0.00
Modify  | 13.462     | 13.462     | 13.462     |   0.0 |  9.68
Other   |            | 0.01674    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446702 ave      446702 max      446702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446702
Ave neighs/atom = 111.6755
Neighbor list builds = 4
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 = 273.187197854695, Press = 1.44242483586224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -362754.47     -15730.523     -366002.1      -15871.353      272.44572      272.44572      160727.62      160727.62     -17.45601      -17.687302    
     11000  -362742.97     -15730.024     -365992.21     -15870.924      272.5813       272.5813       160654.54      160654.54      235.92542      239.05143    
Loop time of 139.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.664 hours/ns, 7.184 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    | 125.51     | 125.51     | 125.51     |   0.0 | 90.17
Neigh   | 0.15032    | 0.15032    | 0.15032    |   0.0 |  0.11
Comm    | 0.034708   | 0.034708   | 0.034708   |   0.0 |  0.02
Output  | 7.5372e-05 | 7.5372e-05 | 7.5372e-05 |   0.0 |  0.00
Modify  | 13.48      | 13.48      | 13.48      |   0.0 |  9.68
Other   |            | 0.01669    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447124 ave      447124 max      447124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447124
Ave neighs/atom = 111.781
Neighbor list builds = 4
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 = 273.306368044609, Press = -1.31085522959206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -362742.97     -15730.024     -365992.21     -15870.924      272.5813       272.5813       160654.54      160654.54      235.92542      239.05143    
     12000  -362822.92     -15733.491     -366046.7      -15873.287      270.44525      270.44525      160888.37      160888.37     -992.59342     -1005.7453    
Loop time of 139.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.632 hours/ns, 7.190 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    | 125.42     | 125.42     | 125.42     |   0.0 | 90.19
Neigh   | 0.15047    | 0.15047    | 0.15047    |   0.0 |  0.11
Comm    | 0.034662   | 0.034662   | 0.034662   |   0.0 |  0.02
Output  | 7.442e-05  | 7.442e-05  | 7.442e-05  |   0.0 |  0.00
Modify  | 13.448     | 13.448     | 13.448     |   0.0 |  9.67
Other   |            | 0.01654    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447089 ave      447089 max      447089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447089
Ave neighs/atom = 111.77225
Neighbor list builds = 4
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 = 273.413985638853, Press = 0.635413357931943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -362822.92     -15733.491     -366046.7      -15873.287      270.44525      270.44525      160888.37      160888.37     -992.59342     -1005.7453    
     13000  -362772.08     -15731.286     -366032.84     -15872.686      273.54766      273.54766      160489.05      160489.05      1311.9942      1329.3782    
Loop time of 139.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.661 hours/ns, 7.185 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    | 125.52     | 125.52     | 125.52     |   0.0 | 90.18
Neigh   | 0.1501     | 0.1501     | 0.1501     |   0.0 |  0.11
Comm    | 0.034432   | 0.034432   | 0.034432   |   0.0 |  0.02
Output  | 6.6966e-05 | 6.6966e-05 | 6.6966e-05 |   0.0 |  0.00
Modify  | 13.46      | 13.46      | 13.46      |   0.0 |  9.67
Other   |            | 0.01662    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446980 ave      446980 max      446980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446980
Ave neighs/atom = 111.745
Neighbor list builds = 4
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 = 273.221574069377, Press = -0.238570132256963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -362772.08     -15731.286     -366032.84     -15872.686      273.54766      273.54766      160489.05      160489.05      1311.9942      1329.3782    
     14000  -362803        -15732.627     -366022.16     -15872.223      270.05749      270.05749      160828.34      160828.34     -925.98114     -938.25039    
Loop time of 139.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.643 hours/ns, 7.188 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    | 125.48     | 125.48     | 125.48     |   0.0 | 90.20
Neigh   | 0.15009    | 0.15009    | 0.15009    |   0.0 |  0.11
Comm    | 0.034505   | 0.034505   | 0.034505   |   0.0 |  0.02
Output  | 7.1234e-05 | 7.1234e-05 | 7.1234e-05 |   0.0 |  0.00
Modify  | 13.439     | 13.439     | 13.439     |   0.0 |  9.66
Other   |            | 0.01665    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447432 ave      447432 max      447432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447432
Ave neighs/atom = 111.858
Neighbor list builds = 4
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
160677.18459629

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0