# 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-XXXXXXam7MfP/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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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  -308217.55     -13365.578     -312188.79     -13537.787      333.15         333.15         168774.81      168774.81      1075.5812      1089.8326    
      1000  -303752.45     -13171.953     -307852.37     -13349.742      343.94612      343.94612      169805.22      169805.22     -525.79215     -532.7589     
Loop time of 389.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.226 hours/ns, 2.567 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 353.84     | 353.84     | 353.84     |   0.0 | 90.82
Neigh   | 0.6557     | 0.6557     | 0.6557     |   0.0 |  0.17
Comm    | 0.078483   | 0.078483   | 0.078483   |   0.0 |  0.02
Output  | 0.00019938 | 0.00019938 | 0.00019938 |   0.0 |  0.00
Modify  | 35.009     | 35.009     | 35.009     |   0.0 |  8.99
Other   |            | 0.0322     |            |       |  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:         420376 ave      420376 max      420376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420376
Ave neighs/atom = 105.094
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  -303752.45     -13171.953     -307852.37     -13349.742      343.94612      343.94612      169805.22      169805.22     -525.79215     -532.7589     
      2000  -304131.93     -13188.408     -308093.74     -13360.209      332.3599       332.3599       169539         169539         845.54149      856.74491    
Loop time of 468.667 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.184 ns/day, 130.185 hours/ns, 2.134 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 426.37     | 426.37     | 426.37     |   0.0 | 90.97
Neigh   | 0.79994    | 0.79994    | 0.79994    |   0.0 |  0.17
Comm    | 0.097817   | 0.097817   | 0.097817   |   0.0 |  0.02
Output  | 0.00011612 | 0.00011612 | 0.00011612 |   0.0 |  0.00
Modify  | 41.34      | 41.34      | 41.34      |   0.0 |  8.82
Other   |            | 0.06189    |            |       |  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:         421084 ave      421084 max      421084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421084
Ave neighs/atom = 105.271
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  -304131.93     -13188.408     -308093.74     -13360.209      332.3599       332.3599       169539         169539         845.54149      856.74491    
      3000  -304094.07     -13186.767     -308075.89     -13359.435      334.03755      334.03755      169718.2       169718.2      -400.56962     -405.87717    
Loop time of 431.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 119.855 hours/ns, 2.318 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 391.25     | 391.25     | 391.25     |   0.0 | 90.68
Neigh   | 1.3825     | 1.3825     | 1.3825     |   0.0 |  0.32
Comm    | 0.13903    | 0.13903    | 0.13903    |   0.0 |  0.03
Output  | 0.0001181  | 0.0001181  | 0.0001181  |   0.0 |  0.00
Modify  | 38.626     | 38.626     | 38.626     |   0.0 |  8.95
Other   |            | 0.07881    |            |       |  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:         420667 ave      420667 max      420667 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420667
Ave neighs/atom = 105.16675
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   
      3000  -304094.07     -13186.767     -308075.89     -13359.435      334.03755      334.03755      169718.2       169718.2      -400.56962     -405.87717    
      4000  -304082.1      -13186.248     -308080.42     -13359.631      335.42162      335.42162      169570.77      169570.77     -201.95142     -204.62727    
Loop time of 312.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.277 ns/day, 86.730 hours/ns, 3.203 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 283.69     | 283.69     | 283.69     |   0.0 | 90.86
Neigh   | 0.70322    | 0.70322    | 0.70322    |   0.0 |  0.23
Comm    | 0.054541   | 0.054541   | 0.054541   |   0.0 |  0.02
Output  | 0.00012007 | 0.00012007 | 0.00012007 |   0.0 |  0.00
Modify  | 27.742     | 27.742     | 27.742     |   0.0 |  8.89
Other   |            | 0.04018    |            |       |  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:         421570 ave      421570 max      421570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421570
Ave neighs/atom = 105.3925
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  -304082.1      -13186.248     -308080.42     -13359.631      335.42162      335.42162      169570.77      169570.77     -201.95142     -204.62727    
      5000  -304167.36     -13189.945     -308128.48     -13361.715      332.30188      332.30188      169491.76      169491.76      582.02995      589.74184    
Loop time of 283.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 78.841 hours/ns, 3.523 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.02     | 258.02     | 258.02     |   0.0 | 90.91
Neigh   | 0.52045    | 0.52045    | 0.52045    |   0.0 |  0.18
Comm    | 0.053838   | 0.053838   | 0.053838   |   0.0 |  0.02
Output  | 8.1543e-05 | 8.1543e-05 | 8.1543e-05 |   0.0 |  0.00
Modify  | 25.218     | 25.218     | 25.218     |   0.0 |  8.89
Other   |            | 0.01804    |            |       |  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:         421405 ave      421405 max      421405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421405
Ave neighs/atom = 105.35125
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 = 329.847027507888, Press = -29.3922815798357
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  -304167.36     -13189.945     -308128.48     -13361.715      332.30188      332.30188      169491.76      169491.76      582.02995      589.74184    
      6000  -304104.68     -13187.227     -308025.1      -13357.233      328.8871       328.8871       169717.59      169717.59     -933.57416     -945.94402    
Loop time of 230.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.906 hours/ns, 4.347 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.89     | 208.89     | 208.89     |   0.0 | 90.80
Neigh   | 0.66395    | 0.66395    | 0.66395    |   0.0 |  0.29
Comm    | 0.096236   | 0.096236   | 0.096236   |   0.0 |  0.04
Output  | 8.0801e-05 | 8.0801e-05 | 8.0801e-05 |   0.0 |  0.00
Modify  | 20.397     | 20.397     | 20.397     |   0.0 |  8.87
Other   |            | 0.01824    |            |       |  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:         421172 ave      421172 max      421172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421172
Ave neighs/atom = 105.293
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 = 333.156836122682, Press = -3.46976261281689
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  -304104.68     -13187.227     -308025.1      -13357.233      328.8871       328.8871       169717.59      169717.59     -933.57416     -945.94402    
      7000  -304077.72     -13186.058     -308030.04     -13357.447      331.56285      331.56285      169802.96      169802.96     -1206.8029     -1222.7931    
Loop time of 184.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.467 ns/day, 51.368 hours/ns, 5.408 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.99     | 167.99     | 167.99     |   0.0 | 90.85
Neigh   | 0.38351    | 0.38351    | 0.38351    |   0.0 |  0.21
Comm    | 0.037059   | 0.037059   | 0.037059   |   0.0 |  0.02
Output  | 7.6854e-05 | 7.6854e-05 | 7.6854e-05 |   0.0 |  0.00
Modify  | 16.48      | 16.48      | 16.48      |   0.0 |  8.91
Other   |            | 0.02894    |            |       |  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:         420961 ave      420961 max      420961 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420961
Ave neighs/atom = 105.24025
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 = 333.288973971151, Press = 4.6119096301539
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  -304077.72     -13186.058     -308030.04     -13357.447      331.56285      331.56285      169802.96      169802.96     -1206.8029     -1222.7931    
      8000  -304169.71     -13190.047     -308094.25     -13360.231      329.23296      329.23296      169576.93      169576.93      550.15313      557.44266    
Loop time of 166.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.376 hours/ns, 5.990 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.56     | 151.56     | 151.56     |   0.0 | 90.78
Neigh   | 0.41653    | 0.41653    | 0.41653    |   0.0 |  0.25
Comm    | 0.039216   | 0.039216   | 0.039216   |   0.0 |  0.02
Output  | 7.2997e-05 | 7.2997e-05 | 7.2997e-05 |   0.0 |  0.00
Modify  | 14.924     | 14.924     | 14.924     |   0.0 |  8.94
Other   |            | 0.01916    |            |       |  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:         421435 ave      421435 max      421435 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421435
Ave neighs/atom = 105.35875
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 = 332.973452571436, Press = 8.21238182917298
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  -304169.71     -13190.047     -308094.25     -13360.231      329.23296      329.23296      169576.93      169576.93      550.15313      557.44266    
      9000  -304112.58     -13187.569     -308090.33     -13360.061      333.6968       333.6968       169678.22      169678.22     -450.90574     -456.88024    
Loop time of 164.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.524 ns/day, 45.789 hours/ns, 6.067 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.59     | 149.59     | 149.59     |   0.0 | 90.75
Neigh   | 0.41357    | 0.41357    | 0.41357    |   0.0 |  0.25
Comm    | 0.039323   | 0.039323   | 0.039323   |   0.0 |  0.02
Output  | 8.003e-05  | 8.003e-05  | 8.003e-05  |   0.0 |  0.00
Modify  | 14.778     | 14.778     | 14.778     |   0.0 |  8.96
Other   |            | 0.01921    |            |       |  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:         421468 ave      421468 max      421468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421468
Ave neighs/atom = 105.367
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 = 332.991994938593, Press = 2.0700896734939
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  -304112.58     -13187.569     -308090.33     -13360.061      333.6968       333.6968       169678.22      169678.22     -450.90574     -456.88024    
     10000  -304151.73     -13189.267     -308059.69     -13358.732      327.84118      327.84118      169802.85      169802.85     -871.13838     -882.68097    
Loop time of 163.599 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.444 hours/ns, 6.112 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    | 148.49     | 148.49     | 148.49     |   0.0 | 90.76
Neigh   | 0.42624    | 0.42624    | 0.42624    |   0.0 |  0.26
Comm    | 0.040197   | 0.040197   | 0.040197   |   0.0 |  0.02
Output  | 7.7996e-05 | 7.7996e-05 | 7.7996e-05 |   0.0 |  0.00
Modify  | 14.623     | 14.623     | 14.623     |   0.0 |  8.94
Other   |            | 0.01965    |            |       |  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:         420831 ave      420831 max      420831 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420831
Ave neighs/atom = 105.20775
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 = 333.137606351193, Press = -1.59093174115612
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  -304151.73     -13189.267     -308059.69     -13358.732      327.84118      327.84118      169802.85      169802.85     -871.13838     -882.68097    
     11000  -304094.19     -13186.772     -308004.37     -13356.334      328.02806      328.02806      169718.25      169718.25     -728.78302     -738.4394     
Loop time of 163.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.554 hours/ns, 6.098 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    | 148.92     | 148.92     | 148.92     |   0.0 | 90.81
Neigh   | 0.42375    | 0.42375    | 0.42375    |   0.0 |  0.26
Comm    | 0.039968   | 0.039968   | 0.039968   |   0.0 |  0.02
Output  | 7.0833e-05 | 7.0833e-05 | 7.0833e-05 |   0.0 |  0.00
Modify  | 14.588     | 14.588     | 14.588     |   0.0 |  8.90
Other   |            | 0.01975    |            |       |  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:         420557 ave      420557 max      420557 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420557
Ave neighs/atom = 105.13925
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 = 333.171169228604, Press = 1.61420095832111
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  -304094.19     -13186.772     -308004.37     -13356.334      328.02806      328.02806      169718.25      169718.25     -728.78302     -738.4394     
     12000  -304158.68     -13189.569     -308037.5      -13357.77       325.39751      325.39751      169688.3       169688.3      -355.31546     -360.02339    
Loop time of 150.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.802 hours/ns, 6.645 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    | 136.67     | 136.67     | 136.67     |   0.0 | 90.82
Neigh   | 0.34932    | 0.34932    | 0.34932    |   0.0 |  0.23
Comm    | 0.037235   | 0.037235   | 0.037235   |   0.0 |  0.02
Output  | 6.0484e-05 | 6.0484e-05 | 6.0484e-05 |   0.0 |  0.00
Modify  | 13.412     | 13.412     | 13.412     |   0.0 |  8.91
Other   |            | 0.01853    |            |       |  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:         421399 ave      421399 max      421399 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421399
Ave neighs/atom = 105.34975
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 = 333.296951899029, Press = -1.567418560739
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  -304158.68     -13189.569     -308037.5      -13357.77       325.39751      325.39751      169688.3       169688.3      -355.31546     -360.02339    
     13000  -304292.17     -13195.357     -308204.43     -13365.009      328.20303      328.20303      169557.52      169557.52      309.69748      313.80097    
Loop time of 144.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.190 hours/ns, 6.912 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    | 131.35     | 131.35     | 131.35     |   0.0 | 90.79
Neigh   | 0.37586    | 0.37586    | 0.37586    |   0.0 |  0.26
Comm    | 0.035348   | 0.035348   | 0.035348   |   0.0 |  0.02
Output  | 6.8318e-05 | 6.8318e-05 | 6.8318e-05 |   0.0 |  0.00
Modify  | 12.9       | 12.9       | 12.9       |   0.0 |  8.92
Other   |            | 0.01756    |            |       |  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:         421415 ave      421415 max      421415 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421415
Ave neighs/atom = 105.35375
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 = 333.29520741011, Press = -0.364186052887503
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  -304292.17     -13195.357     -308204.43     -13365.009      328.20303      328.20303      169557.52      169557.52      309.69748      313.80097    
     14000  -304128.41     -13188.256     -308099.11     -13360.442      333.10457      333.10457      169573.2       169573.2       227.79935      230.81769    
Loop time of 143.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.781 hours/ns, 6.983 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    | 129.94     | 129.94     | 129.94     |   0.0 | 90.73
Neigh   | 0.37618    | 0.37618    | 0.37618    |   0.0 |  0.26
Comm    | 0.035232   | 0.035232   | 0.035232   |   0.0 |  0.02
Output  | 6.4791e-05 | 6.4791e-05 | 6.4791e-05 |   0.0 |  0.00
Modify  | 12.844     | 12.844     | 12.844     |   0.0 |  8.97
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:         421175 ave      421175 max      421175 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421175
Ave neighs/atom = 105.29375
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 = 332.992363537962, Press = 0.275356577409671
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  -304128.41     -13188.256     -308099.11     -13360.442      333.10457      333.10457      169573.2       169573.2       227.79935      230.81769    
     15000  -304143.43     -13188.907     -308077.3      -13359.496      330.01594      330.01594      169570.86      169570.86      114.8128       116.33407    
Loop time of 142.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.608 hours/ns, 7.013 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    | 129.31     | 129.31     | 129.31     |   0.0 | 90.69
Neigh   | 0.3757     | 0.3757     | 0.3757     |   0.0 |  0.26
Comm    | 0.035148   | 0.035148   | 0.035148   |   0.0 |  0.02
Output  | 6.1855e-05 | 6.1855e-05 | 6.1855e-05 |   0.0 |  0.00
Modify  | 12.85      | 12.85      | 12.85      |   0.0 |  9.01
Other   |            | 0.01732    |            |       |  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:         421197 ave      421197 max      421197 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421197
Ave neighs/atom = 105.29925
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"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
169627.372983136

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0