# 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 5.526318043470383*${_u_distance}
variable latticeconst_converted equal 5.526318043470383*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.52631804347038
Lattice spacing in x,y,z = 5.526318 5.526318 5.526318
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318)
  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 (55.26318 55.26318 55.26318)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== 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-XXXXXXam5F96/ffield-CaSiOH-lammps.reax.txt Ca
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 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 168774.809224151    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 168774.809224151/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 168774.809224151/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 168774.809224151/(1*1*${_u_distance})
variable      V0_metal equal 168774.809224151/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 168774.809224151*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 168774.809224151 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 10 10 10
  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) = 443 | 443 | 443 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -309171.18     -13406.931     -312188.79     -13537.787      253.15         253.15         168774.81      168774.81      817.29513      828.12429    
      1000  -305845.68     -13262.724     -308939.91     -13396.903      259.57782      259.57782      169379.55      169379.55      350.77944      355.42727    
Loop time of 345.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.250 ns/day, 95.960 hours/ns, 2.895 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 313.52     | 313.52     | 313.52     |   0.0 | 90.76
Neigh   | 0.78163    | 0.78163    | 0.78163    |   0.0 |  0.23
Comm    | 0.081787   | 0.081787   | 0.081787   |   0.0 |  0.02
Output  | 0.00019575 | 0.00019575 | 0.00019575 |   0.0 |  0.00
Modify  | 31.01      | 31.01      | 31.01      |   0.0 |  8.98
Other   |            | 0.05962    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422775 ave      422775 max      422775 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422775
Ave neighs/atom = 105.69375
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) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -305845.68     -13262.724     -308939.91     -13396.903      259.57782      259.57782      169379.55      169379.55      350.77944      355.42727    
      2000  -306096.6      -13273.605     -309119.38     -13404.685      253.58408      253.58408      169441.25      169441.25     -631.79912     -640.17046    
Loop time of 295.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.292 ns/day, 82.077 hours/ns, 3.384 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.97     | 267.97     | 267.97     |   0.0 | 90.69
Neigh   | 0.62889    | 0.62889    | 0.62889    |   0.0 |  0.21
Comm    | 0.070374   | 0.070374   | 0.070374   |   0.0 |  0.02
Output  | 0.0001053  | 0.0001053  | 0.0001053  |   0.0 |  0.00
Modify  | 26.766     | 26.766     | 26.766     |   0.0 |  9.06
Other   |            | 0.04296    |            |       |  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:         423465 ave      423465 max      423465 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423465
Ave neighs/atom = 105.86625
Neighbor list builds = 8
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) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -306096.6      -13273.605     -309119.38     -13404.685      253.58408      253.58408      169441.25      169441.25     -631.79912     -640.17046    
      3000  -306056.63     -13271.871     -309121.84     -13404.791      257.14285      257.14285      169379.89      169379.89     -420.25914     -425.82757    
Loop time of 326.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.265 ns/day, 90.711 hours/ns, 3.062 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 295.22     | 295.22     | 295.22     |   0.0 | 90.40
Neigh   | 0.64974    | 0.64974    | 0.64974    |   0.0 |  0.20
Comm    | 0.045997   | 0.045997   | 0.045997   |   0.0 |  0.01
Output  | 0.00010368 | 0.00010368 | 0.00010368 |   0.0 |  0.00
Modify  | 30.62      | 30.62      | 30.62      |   0.0 |  9.38
Other   |            | 0.02667    |            |       |  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:         424073 ave      424073 max      424073 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424073
Ave neighs/atom = 106.01825
Neighbor list builds = 8
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) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -306056.63     -13271.871     -309121.84     -13404.791      257.14285      257.14285      169379.89      169379.89     -420.25914     -425.82757    
      4000  -306077.93     -13272.795     -309126.23     -13404.982      255.72488      255.72488      169417.36      169417.36     -458.06272     -464.13205    
Loop time of 290.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.297 ns/day, 80.753 hours/ns, 3.440 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.22     | 263.22     | 263.22     |   0.0 | 90.54
Neigh   | 0.65537    | 0.65537    | 0.65537    |   0.0 |  0.23
Comm    | 0.046112   | 0.046112   | 0.046112   |   0.0 |  0.02
Output  | 0.00011171 | 0.00011171 | 0.00011171 |   0.0 |  0.00
Modify  | 26.772     | 26.772     | 26.772     |   0.0 |  9.21
Other   |            | 0.01702    |            |       |  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:         423867 ave      423867 max      423867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423867
Ave neighs/atom = 105.96675
Neighbor list builds = 8
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) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -306077.93     -13272.795     -309126.23     -13404.982      255.72488      255.72488      169417.36      169417.36     -458.06272     -464.13205    
      5000  -306122.12     -13274.711     -309102.87     -13403.969      250.05759      250.05759      169452.72      169452.72     -586.22711     -593.99461    
Loop time of 259.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.979 hours/ns, 3.859 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.02     | 235.02     | 235.02     |   0.0 | 90.70
Neigh   | 0.40037    | 0.40037    | 0.40037    |   0.0 |  0.15
Comm    | 0.096364   | 0.096364   | 0.096364   |   0.0 |  0.04
Output  | 6.8578e-05 | 6.8578e-05 | 6.8578e-05 |   0.0 |  0.00
Modify  | 23.568     | 23.568     | 23.568     |   0.0 |  9.10
Other   |            | 0.03935    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423537 ave      423537 max      423537 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423537
Ave neighs/atom = 105.88425
Neighbor list builds = 8
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 = 253.362417770987, Press = -76.8786398232196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -306122.12     -13274.711     -309102.87     -13403.969      250.05759      250.05759      169452.72      169452.72     -586.22711     -593.99461    
      6000  -306071.03     -13272.496     -309100.2      -13403.853      254.11906      254.11906      169502.08      169502.08     -1219.1256     -1235.279     
Loop time of 239.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.361 ns/day, 66.395 hours/ns, 4.184 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.78     | 216.78     | 216.78     |   0.0 | 90.70
Neigh   | 0.59467    | 0.59467    | 0.59467    |   0.0 |  0.25
Comm    | 0.04598    | 0.04598    | 0.04598    |   0.0 |  0.02
Output  | 7.6714e-05 | 7.6714e-05 | 7.6714e-05 |   0.0 |  0.00
Modify  | 21.583     | 21.583     | 21.583     |   0.0 |  9.03
Other   |            | 0.01678    |            |       |  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:         423652 ave      423652 max      423652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423652
Ave neighs/atom = 105.913
Neighbor list builds = 8
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 = 252.636614022856, Press = -9.28018725746485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -306071.03     -13272.496     -309100.2      -13403.853      254.11906      254.11906      169502.08      169502.08     -1219.1256     -1235.279     
      7000  -306029.19     -13270.681     -309124.03     -13404.886      259.62862      259.62862      169270.97      169270.97      582.48134      590.19922    
Loop time of 229.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.816 hours/ns, 4.353 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.09     | 208.09     | 208.09     |   0.0 | 90.58
Neigh   | 0.47711    | 0.47711    | 0.47711    |   0.0 |  0.21
Comm    | 0.035516   | 0.035516   | 0.035516   |   0.0 |  0.02
Output  | 6.0563e-05 | 6.0563e-05 | 6.0563e-05 |   0.0 |  0.00
Modify  | 21.105     | 21.105     | 21.105     |   0.0 |  9.19
Other   |            | 0.03347    |            |       |  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:         423470 ave      423470 max      423470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423470
Ave neighs/atom = 105.8675
Neighbor list builds = 8
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 = 253.238769393731, Press = -2.9077651903914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -306029.19     -13270.681     -309124.03     -13404.886      259.62862      259.62862      169270.97      169270.97      582.48134      590.19922    
      8000  -306161.71     -13276.428     -309176.2      -13407.149      252.88791      252.88791      169231.4       169231.4       767.31489      777.48181    
Loop time of 224.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.385 ns/day, 62.377 hours/ns, 4.453 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.4      | 203.4      | 203.4      |   0.0 | 90.58
Neigh   | 0.53222    | 0.53222    | 0.53222    |   0.0 |  0.24
Comm    | 0.11807    | 0.11807    | 0.11807    |   0.0 |  0.05
Output  | 8.1994e-05 | 8.1994e-05 | 8.1994e-05 |   0.0 |  0.00
Modify  | 20.473     | 20.473     | 20.473     |   0.0 |  9.12
Other   |            | 0.0345     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         424207 ave      424207 max      424207 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424207
Ave neighs/atom = 106.05175
Neighbor list builds = 8
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 = 253.210501299948, Press = -0.813187743621904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -306161.71     -13276.428     -309176.2      -13407.149      252.88791      252.88791      169231.4       169231.4       767.31489      777.48181    
      9000  -306023.53     -13270.436     -309034.1      -13400.987      252.55918      252.55918      169281.34      169281.34      549.7158       556.99953    
Loop time of 200.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.566 hours/ns, 4.999 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.14     | 181.14     | 181.14     |   0.0 | 90.55
Neigh   | 0.33396    | 0.33396    | 0.33396    |   0.0 |  0.17
Comm    | 0.036687   | 0.036687   | 0.036687   |   0.0 |  0.02
Output  | 8.519e-05  | 8.519e-05  | 8.519e-05  |   0.0 |  0.00
Modify  | 18.506     | 18.506     | 18.506     |   0.0 |  9.25
Other   |            | 0.01733    |            |       |  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:         423479 ave      423479 max      423479 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423479
Ave neighs/atom = 105.86975
Neighbor list builds = 8
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 = 253.075079354398, Press = -0.557488685634573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -306023.53     -13270.436     -309034.1      -13400.987      252.55918      252.55918      169281.34      169281.34      549.7158       556.99953    
     10000  -306034.12     -13270.895     -309040.72     -13401.274      252.22598      252.22598      169343.74      169343.74      387.86494      393.00415    
Loop time of 200.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.572 hours/ns, 4.999 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.59     | 181.59     | 181.59     |   0.0 | 90.77
Neigh   | 0.48071    | 0.48071    | 0.48071    |   0.0 |  0.24
Comm    | 0.036991   | 0.036991   | 0.036991   |   0.0 |  0.02
Output  | 8.3246e-05 | 8.3246e-05 | 8.3246e-05 |   0.0 |  0.00
Modify  | 17.934     | 17.934     | 17.934     |   0.0 |  8.96
Other   |            | 0.01745    |            |       |  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:         423736 ave      423736 max      423736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423736
Ave neighs/atom = 105.934
Neighbor list builds = 8
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 = 253.23184614796, Press = -0.869332313340219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -306034.12     -13270.895     -309040.72     -13401.274      252.22598      252.22598      169343.74      169343.74      387.86494      393.00415    
     11000  -306140.62     -13275.514     -309193.79     -13407.912      256.13245      256.13245      169282.14      169282.14      425.27493      430.90983    
Loop time of 197.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 54.989 hours/ns, 5.051 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.28     | 179.28     | 179.28     |   0.0 | 90.56
Neigh   | 0.43143    | 0.43143    | 0.43143    |   0.0 |  0.22
Comm    | 0.059611   | 0.059611   | 0.059611   |   0.0 |  0.03
Output  | 8.539e-05  | 8.539e-05  | 8.539e-05  |   0.0 |  0.00
Modify  | 18.169     | 18.169     | 18.169     |   0.0 |  9.18
Other   |            | 0.01749    |            |       |  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:         423510 ave      423510 max      423510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423510
Ave neighs/atom = 105.8775
Neighbor list builds = 8
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 = 253.100698375199, Press = 0.502674431757171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -306140.62     -13275.514     -309193.79     -13407.912      256.13245      256.13245      169282.14      169282.14      425.27493      430.90983    
     12000  -306201.65     -13278.16      -309161.74     -13406.522      248.32394      248.32394      169330.74      169330.74      359.04664      363.80401    
Loop time of 159.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.542 ns/day, 44.282 hours/ns, 6.273 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.3      | 144.3      | 144.3      |   0.0 | 90.52
Neigh   | 0.34711    | 0.34711    | 0.34711    |   0.0 |  0.22
Comm    | 0.038205   | 0.038205   | 0.038205   |   0.0 |  0.02
Output  | 8.3396e-05 | 8.3396e-05 | 8.3396e-05 |   0.0 |  0.00
Modify  | 14.714     | 14.714     | 14.714     |   0.0 |  9.23
Other   |            | 0.01722    |            |       |  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:         424352 ave      424352 max      424352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424352
Ave neighs/atom = 106.088
Neighbor list builds = 8
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 = 253.037935941493, Press = -0.495102765205151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -306201.65     -13278.16      -309161.74     -13406.522      248.32394      248.32394      169330.74      169330.74      359.04664      363.80401    
     13000  -306089.84     -13273.312     -309078.55     -13402.914      250.72495      250.72495      169414.74      169414.74     -213.08043     -215.90375    
Loop time of 148.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.232 hours/ns, 6.737 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.64     | 134.64     | 134.64     |   0.0 | 90.70
Neigh   | 0.35473    | 0.35473    | 0.35473    |   0.0 |  0.24
Comm    | 0.036929   | 0.036929   | 0.036929   |   0.0 |  0.02
Output  | 6.5933e-05 | 6.5933e-05 | 6.5933e-05 |   0.0 |  0.00
Modify  | 13.391     | 13.391     | 13.391     |   0.0 |  9.02
Other   |            | 0.01758    |            |       |  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:         423627 ave      423627 max      423627 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423627
Ave neighs/atom = 105.90675
Neighbor list builds = 9
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 = 252.960946279406, Press = 0.890447501664124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -306089.84     -13273.312     -309078.55     -13402.914      250.72495      250.72495      169414.74      169414.74     -213.08043     -215.90375    
     14000  -305988.15     -13268.902     -309041.49     -13401.307      256.14755      256.14755      169474.95      169474.95     -638.36969     -646.82808    
Loop time of 138.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.336 hours/ns, 7.246 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    | 124.97     | 124.97     | 124.97     |   0.0 | 90.55
Neigh   | 0.30203    | 0.30203    | 0.30203    |   0.0 |  0.22
Comm    | 0.033274   | 0.033274   | 0.033274   |   0.0 |  0.02
Output  | 7.2376e-05 | 7.2376e-05 | 7.2376e-05 |   0.0 |  0.00
Modify  | 12.692     | 12.692     | 12.692     |   0.0 |  9.20
Other   |            | 0.01554    |            |       |  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:         423782 ave      423782 max      423782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423782
Ave neighs/atom = 105.9455
Neighbor list builds = 8
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
169364.248484157

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0