# 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-XXXXXXZFX0zy/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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/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  -308455.96     -13375.916     -312188.79     -13537.787      313.15         313.15         168774.81      168774.81      1011.0097      1024.4055    
      1000  -304281.97     -13194.915     -308125.03     -13361.566      322.39743      322.39743      169670.88      169670.88     -152.23064     -154.24769    
Loop time of 373.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.232 ns/day, 103.650 hours/ns, 2.680 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338        | 338        | 338        |   0.0 | 90.58
Neigh   | 0.84529    | 0.84529    | 0.84529    |   0.0 |  0.23
Comm    | 0.25633    | 0.25633    | 0.25633    |   0.0 |  0.07
Output  | 0.00015719 | 0.00015719 | 0.00015719 |   0.0 |  0.00
Modify  | 34.022     | 34.022     | 34.022     |   0.0 |  9.12
Other   |            | 0.01774    |            |       |  0.00

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:         420520 ave      420520 max      420520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420520
Ave neighs/atom = 105.13
Neighbor list builds = 6
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) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -304281.97     -13194.915     -308125.03     -13361.566      322.39743      322.39743      169670.88      169670.88     -152.23064     -154.24769    
      2000  -304607.98     -13209.052     -308347.14     -13371.197      313.68117      313.68117      169550.6       169550.6       158.10853      160.20347    
Loop time of 402.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.785 hours/ns, 2.485 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 367.14     | 367.14     | 367.14     |   0.0 | 91.23
Neigh   | 0.74151    | 0.74151    | 0.74151    |   0.0 |  0.18
Comm    | 0.10097    | 0.10097    | 0.10097    |   0.0 |  0.03
Output  | 0.00010101 | 0.00010101 | 0.00010101 |   0.0 |  0.00
Modify  | 34.427     | 34.427     | 34.427     |   0.0 |  8.55
Other   |            | 0.0176     |            |       |  0.00

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:         421815 ave      421815 max      421815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421815
Ave neighs/atom = 105.45375
Neighbor list builds = 10
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) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -304607.98     -13209.052     -308347.14     -13371.197      313.68117      313.68117      169550.6       169550.6       158.10853      160.20347    
      3000  -304595        -13208.489     -308316.8      -13369.882      312.22528      312.22528      169721.73      169721.73     -1337.7525     -1355.4777    
Loop time of 325.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.265 ns/day, 90.522 hours/ns, 3.069 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.72     | 296.72     | 296.72     |   0.0 | 91.05
Neigh   | 0.59393    | 0.59393    | 0.59393    |   0.0 |  0.18
Comm    | 0.1548     | 0.1548     | 0.1548     |   0.0 |  0.05
Output  | 0.00010538 | 0.00010538 | 0.00010538 |   0.0 |  0.00
Modify  | 28.335     | 28.335     | 28.335     |   0.0 |  8.69
Other   |            | 0.07482    |            |       |  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:         421955 ave      421955 max      421955 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421955
Ave neighs/atom = 105.48875
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -304595        -13208.489     -308316.8      -13369.882      312.22528      312.22528      169721.73      169721.73     -1337.7525     -1355.4777    
      4000  -304611.71     -13209.214     -308298.26     -13369.078      309.26712      309.26712      169539.5       169539.5       598.58896      606.52027    
Loop time of 288.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.299 ns/day, 80.250 hours/ns, 3.461 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.23     | 263.23     | 263.23     |   0.0 | 91.11
Neigh   | 0.78425    | 0.78425    | 0.78425    |   0.0 |  0.27
Comm    | 0.097799   | 0.097799   | 0.097799   |   0.0 |  0.03
Output  | 9.8154e-05 | 9.8154e-05 | 9.8154e-05 |   0.0 |  0.00
Modify  | 24.763     | 24.763     | 24.763     |   0.0 |  8.57
Other   |            | 0.02462    |            |       |  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:         421649 ave      421649 max      421649 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421649
Ave neighs/atom = 105.41225
Neighbor list builds = 10
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) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -304611.71     -13209.214     -308298.26     -13369.078      309.26712      309.26712      169539.5       169539.5       598.58896      606.52027    
      5000  -304544.62     -13206.304     -308396.4      -13373.333      323.12911      323.12911      169581.15      169581.15     -298.3264      -302.27923    
Loop time of 267.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.178 hours/ns, 3.745 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.26     | 243.26     | 243.26     |   0.0 | 91.10
Neigh   | 0.75285    | 0.75285    | 0.75285    |   0.0 |  0.28
Comm    | 0.05852    | 0.05852    | 0.05852    |   0.0 |  0.02
Output  | 7.8186e-05 | 7.8186e-05 | 7.8186e-05 |   0.0 |  0.00
Modify  | 22.948     | 22.948     | 22.948     |   0.0 |  8.59
Other   |            | 0.01778    |            |       |  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:         421440 ave      421440 max      421440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421440
Ave neighs/atom = 105.36
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 = 314.243699166643, Press = -30.5843438504986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -304544.62     -13206.304     -308396.4      -13373.333      323.12911      323.12911      169581.15      169581.15     -298.3264      -302.27923    
      6000  -304696.17     -13212.876     -308462.55     -13376.202      315.96449      315.96449      169607.1       169607.1      -511.25779     -518.03195    
Loop time of 258.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.935 hours/ns, 3.862 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.24     | 235.24     | 235.24     |   0.0 | 90.84
Neigh   | 0.63117    | 0.63117    | 0.63117    |   0.0 |  0.24
Comm    | 0.03734    | 0.03734    | 0.03734    |   0.0 |  0.01
Output  | 6.416e-05  | 6.416e-05  | 6.416e-05  |   0.0 |  0.00
Modify  | 23.033     | 23.033     | 23.033     |   0.0 |  8.89
Other   |            | 0.02587    |            |       |  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:         422452 ave      422452 max      422452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422452
Ave neighs/atom = 105.613
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 = 313.810106547078, Press = -6.0260451436561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -304696.17     -13212.876     -308462.55     -13376.202      315.96449      315.96449      169607.1       169607.1      -511.25779     -518.03195    
      7000  -304511.91     -13204.886     -308279.32     -13368.257      316.05142      316.05142      169608.43      169608.43     -242.99882     -246.21855    
Loop time of 264.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.549 hours/ns, 3.777 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.33     | 241.33     | 241.33     |   0.0 | 91.14
Neigh   | 0.56958    | 0.56958    | 0.56958    |   0.0 |  0.22
Comm    | 0.05445    | 0.05445    | 0.05445    |   0.0 |  0.02
Output  | 7.3208e-05 | 7.3208e-05 | 7.3208e-05 |   0.0 |  0.00
Modify  | 22.784     | 22.784     | 22.784     |   0.0 |  8.60
Other   |            | 0.04085    |            |       |  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:         421329 ave      421329 max      421329 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421329
Ave neighs/atom = 105.33225
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.25479171374, Press = -8.13519366487639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -304511.91     -13204.886     -308279.32     -13368.257      316.05142      316.05142      169608.43      169608.43     -242.99882     -246.21855    
      8000  -304702.95     -13213.17      -308439.73     -13375.213      313.48186      313.48186      169483.75      169483.75      581.90919      589.61948    
Loop time of 180.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.271 hours/ns, 5.526 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.04     | 165.04     | 165.04     |   0.0 | 91.19
Neigh   | 0.40645    | 0.40645    | 0.40645    |   0.0 |  0.22
Comm    | 0.037798   | 0.037798   | 0.037798   |   0.0 |  0.02
Output  | 8.012e-05  | 8.012e-05  | 8.012e-05  |   0.0 |  0.00
Modify  | 15.475     | 15.475     | 15.475     |   0.0 |  8.55
Other   |            | 0.01798    |            |       |  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:         421490 ave      421490 max      421490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421490
Ave neighs/atom = 105.3725
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 = 312.990420190036, Press = 6.43965729792607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -304702.95     -13213.17      -308439.73     -13375.213      313.48186      313.48186      169483.75      169483.75      581.90919      589.61948    
      9000  -304615.84     -13209.393     -308331.58     -13370.523      311.71657      311.71657      169520.94      169520.94      117.06934      118.6205     
Loop time of 170.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.322 hours/ns, 5.870 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.58     | 155.58     | 155.58     |   0.0 | 91.33
Neigh   | 0.38504    | 0.38504    | 0.38504    |   0.0 |  0.23
Comm    | 0.038808   | 0.038808   | 0.038808   |   0.0 |  0.02
Output  | 8.2996e-05 | 8.2996e-05 | 8.2996e-05 |   0.0 |  0.00
Modify  | 14.324     | 14.324     | 14.324     |   0.0 |  8.41
Other   |            | 0.02895    |            |       |  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:         421946 ave      421946 max      421946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421946
Ave neighs/atom = 105.4865
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 = 312.752042194072, Press = -0.789679484939873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -304615.84     -13209.393     -308331.58     -13370.523      311.71657      311.71657      169520.94      169520.94      117.06934      118.6205     
     10000  -304723.77     -13214.073     -308396.96     -13373.358      308.1468       308.1468       169514.08      169514.08      143.99733      145.90529    
Loop time of 171.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.613 hours/ns, 5.834 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.12     | 156.12     | 156.12     |   0.0 | 91.08
Neigh   | 0.38349    | 0.38349    | 0.38349    |   0.0 |  0.22
Comm    | 0.039369   | 0.039369   | 0.039369   |   0.0 |  0.02
Output  | 0.00011122 | 0.00011122 | 0.00011122 |   0.0 |  0.00
Modify  | 14.849     | 14.849     | 14.849     |   0.0 |  8.66
Other   |            | 0.0185     |            |       |  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:         421886 ave      421886 max      421886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421886
Ave neighs/atom = 105.4715
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 = 312.760393322222, Press = -1.08720964296276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -304723.77     -13214.073     -308396.96     -13373.358      308.1468       308.1468       169514.08      169514.08      143.99733      145.90529    
     11000  -304694.53     -13212.805     -308365.42     -13371.99       307.95356      307.95356      169376.59      169376.59      1420.8429      1439.6691    
Loop time of 171.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.621 hours/ns, 5.833 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    | 156.09     | 156.09     | 156.09     |   0.0 | 91.05
Neigh   | 0.38915    | 0.38915    | 0.38915    |   0.0 |  0.23
Comm    | 0.040019   | 0.040019   | 0.040019   |   0.0 |  0.02
Output  | 8.2715e-05 | 8.2715e-05 | 8.2715e-05 |   0.0 |  0.00
Modify  | 14.896     | 14.896     | 14.896     |   0.0 |  8.69
Other   |            | 0.0188     |            |       |  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:         422043 ave      422043 max      422043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422043
Ave neighs/atom = 105.51075
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 = 312.748272228682, Press = 1.33116972879948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -304694.53     -13212.805     -308365.42     -13371.99       307.95356      307.95356      169376.59      169376.59      1420.8429      1439.6691    
     12000  -304514.71     -13205.008     -308338.34     -13370.816      320.76718      320.76718      169554         169554        -105.84949     -107.25199    
Loop time of 167.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.514 ns/day, 46.657 hours/ns, 5.954 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    | 152.99     | 152.99     | 152.99     |   0.0 | 91.08
Neigh   | 0.38096    | 0.38096    | 0.38096    |   0.0 |  0.23
Comm    | 0.039793   | 0.039793   | 0.039793   |   0.0 |  0.02
Output  | 7.9989e-05 | 7.9989e-05 | 7.9989e-05 |   0.0 |  0.00
Modify  | 14.536     | 14.536     | 14.536     |   0.0 |  8.65
Other   |            | 0.01875    |            |       |  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:         421629 ave      421629 max      421629 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421629
Ave neighs/atom = 105.40725
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 = 312.877189088578, Press = -0.204380359713861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -304514.71     -13205.008     -308338.34     -13370.816      320.76718      320.76718      169554         169554        -105.84949     -107.25199    
     13000  -304772.47     -13216.185     -308504.95     -13378.041      313.12039      313.12039      169542.11      169542.11      193.00191      195.55918    
Loop time of 153.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.519 hours/ns, 6.533 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    | 139.79     | 139.79     | 139.79     |   0.0 | 91.33
Neigh   | 0.33781    | 0.33781    | 0.33781    |   0.0 |  0.22
Comm    | 0.03525    | 0.03525    | 0.03525    |   0.0 |  0.02
Output  | 6.7697e-05 | 6.7697e-05 | 6.7697e-05 |   0.0 |  0.00
Modify  | 12.884     | 12.884     | 12.884     |   0.0 |  8.42
Other   |            | 0.01739    |            |       |  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:         421842 ave      421842 max      421842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421842
Ave neighs/atom = 105.4605
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 = 312.831758398974, Press = -1.74757777377437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -304772.47     -13216.185     -308504.95     -13378.041      313.12039      313.12039      169542.11      169542.11      193.00191      195.55918    
     14000  -304610.12     -13209.145     -308390.53     -13373.079      317.14129      317.14129      169558.08      169558.08      61.311089      62.12346     
Loop time of 147.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.008 hours/ns, 6.774 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    | 134.46     | 134.46     | 134.46     |   0.0 | 91.08
Neigh   | 0.33774    | 0.33774    | 0.33774    |   0.0 |  0.23
Comm    | 0.034007   | 0.034007   | 0.034007   |   0.0 |  0.02
Output  | 8.1002e-05 | 8.1002e-05 | 8.1002e-05 |   0.0 |  0.00
Modify  | 12.784     | 12.784     | 12.784     |   0.0 |  8.66
Other   |            | 0.01615    |            |       |  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:         421602 ave      421602 max      421602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421602
Ave neighs/atom = 105.4005
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 = 312.751055133138, Press = -1.37975231936744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -304610.12     -13209.145     -308390.53     -13373.079      317.14129      317.14129      169558.08      169558.08      61.311089      62.12346     
     15000  -304624.97     -13209.789     -308318.37     -13369.95       309.84191      309.84191      169430.27      169430.27      1013.9082      1027.3425    
Loop time of 147.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.056 hours/ns, 6.766 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    | 134.64     | 134.64     | 134.64     |   0.0 | 91.10
Neigh   | 0.33748    | 0.33748    | 0.33748    |   0.0 |  0.23
Comm    | 0.033852   | 0.033852   | 0.033852   |   0.0 |  0.02
Output  | 8.6342e-05 | 8.6342e-05 | 8.6342e-05 |   0.0 |  0.00
Modify  | 12.773     | 12.773     | 12.773     |   0.0 |  8.64
Other   |            | 0.0161     |            |       |  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:         421349 ave      421349 max      421349 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421349
Ave neighs/atom = 105.33725
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 = 312.724201285205, Press = -0.0688064168505543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -304624.97     -13209.789     -308318.37     -13369.95       309.84191      309.84191      169430.27      169430.27      1013.9082      1027.3425    
     16000  -304648.96     -13210.829     -308400.92     -13373.529      314.75455      314.75455      169400.82      169400.82      1232.265       1248.5925    
Loop time of 147.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.109 hours/ns, 6.757 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    | 134.81     | 134.81     | 134.81     |   0.0 | 91.09
Neigh   | 0.33794    | 0.33794    | 0.33794    |   0.0 |  0.23
Comm    | 0.034322   | 0.034322   | 0.034322   |   0.0 |  0.02
Output  | 7.9769e-05 | 7.9769e-05 | 7.9769e-05 |   0.0 |  0.00
Modify  | 12.796     | 12.796     | 12.796     |   0.0 |  8.65
Other   |            | 0.01576    |            |       |  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:         422191 ave      422191 max      422191 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422191
Ave neighs/atom = 105.54775
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
169558.830412643

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0