# 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-XXXXXXAZtAsp/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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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  -308694.36     -13386.255     -312188.79     -13537.787      293.15         293.15         168774.81      168774.81      946.43814      958.97845    
      1000  -304809.7      -13217.799     -308402.38     -13373.593      301.39292      301.39292      169618.78      169618.78     -424.83822     -430.46732    
Loop time of 419.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.605 hours/ns, 2.382 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.68     | 383.68     | 383.68     |   0.0 | 91.40
Neigh   | 0.5876     | 0.5876     | 0.5876     |   0.0 |  0.14
Comm    | 0.058815   | 0.058815   | 0.058815   |   0.0 |  0.01
Output  | 0.00019552 | 0.00019552 | 0.00019552 |   0.0 |  0.00
Modify  | 35.386     | 35.386     | 35.386     |   0.0 |  8.43
Other   |            | 0.06253    |            |       |  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:         421713 ave      421713 max      421713 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421713
Ave neighs/atom = 105.42825
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) = 442.7 | 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  -304809.7      -13217.799     -308402.38     -13373.593      301.39292      301.39292      169618.78      169618.78     -424.83822     -430.46732    
      2000  -305089.98     -13229.954     -308598.66     -13382.104      294.34548      294.34548      169546.11      169546.11     -389.85809     -395.02371    
Loop time of 504.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.171 ns/day, 140.193 hours/ns, 1.981 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 459.93     | 459.93     | 459.93     |   0.0 | 91.13
Neigh   | 1.0776     | 1.0776     | 1.0776     |   0.0 |  0.21
Comm    | 0.10602    | 0.10602    | 0.10602    |   0.0 |  0.02
Output  | 0.00011654 | 0.00011654 | 0.00011654 |   0.0 |  0.00
Modify  | 43.527     | 43.527     | 43.527     |   0.0 |  8.62
Other   |            | 0.05063    |            |       |  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:         422515 ave      422515 max      422515 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422515
Ave neighs/atom = 105.62875
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   
      2000  -305089.98     -13229.954     -308598.66     -13382.104      294.34548      294.34548      169546.11      169546.11     -389.85809     -395.02371    
      3000  -305102.45     -13230.494     -308630.44     -13383.482      295.96598      295.96598      169440.7       169440.7       409.88719      415.31819    
Loop time of 400.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.271 hours/ns, 2.496 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 365.07     | 365.07     | 365.07     |   0.0 | 91.13
Neigh   | 0.91003    | 0.91003    | 0.91003    |   0.0 |  0.23
Comm    | 0.1127     | 0.1127     | 0.1127     |   0.0 |  0.03
Output  | 0.00011033 | 0.00011033 | 0.00011033 |   0.0 |  0.00
Modify  | 34.44      | 34.44      | 34.44      |   0.0 |  8.60
Other   |            | 0.04888    |            |       |  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:         422423 ave      422423 max      422423 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422423
Ave neighs/atom = 105.60575
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) = 442.8 | 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  -305102.45     -13230.494     -308630.44     -13383.482      295.96598      295.96598      169440.7       169440.7       409.88719      415.31819    
      4000  -305106.58     -13230.673     -308580.84     -13381.332      291.45913      291.45913      169453.03      169453.03      43.391242      43.966176    
Loop time of 305.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.283 ns/day, 84.951 hours/ns, 3.270 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.89     | 278.89     | 278.89     |   0.0 | 91.19
Neigh   | 0.6445     | 0.6445     | 0.6445     |   0.0 |  0.21
Comm    | 0.10307    | 0.10307    | 0.10307    |   0.0 |  0.03
Output  | 0.0001232  | 0.0001232  | 0.0001232  |   0.0 |  0.00
Modify  | 26.148     | 26.148     | 26.148     |   0.0 |  8.55
Other   |            | 0.03642    |            |       |  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:         421929 ave      421929 max      421929 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421929
Ave neighs/atom = 105.48225
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   
      4000  -305106.58     -13230.673     -308580.84     -13381.332      291.45913      291.45913      169453.03      169453.03      43.391242      43.966176    
      5000  -305114.1      -13231         -308647.76     -13384.234      296.44185      296.44185      169599.79      169599.79     -1070.3304     -1084.5123    
Loop time of 306.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.282 ns/day, 85.093 hours/ns, 3.264 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 279.28     | 279.28     | 279.28     |   0.0 | 91.17
Neigh   | 0.52961    | 0.52961    | 0.52961    |   0.0 |  0.17
Comm    | 0.064557   | 0.064557   | 0.064557   |   0.0 |  0.02
Output  | 7.6083e-05 | 7.6083e-05 | 7.6083e-05 |   0.0 |  0.00
Modify  | 26.447     | 26.447     | 26.447     |   0.0 |  8.63
Other   |            | 0.01895    |            |       |  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:         421900 ave      421900 max      421900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421900
Ave neighs/atom = 105.475
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 = 291.112764930955, Press = -111.585291049292
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  -305114.1      -13231         -308647.76     -13384.234      296.44185      296.44185      169599.79      169599.79     -1070.3304     -1084.5123    
      6000  -305106.82     -13230.684     -308593.84     -13381.895      292.52914      292.52914      169471.96      169471.96      67.852873      68.751924    
Loop time of 219.473 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.965 hours/ns, 4.556 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.3      | 200.3      | 200.3      |   0.0 | 91.26
Neigh   | 0.44858    | 0.44858    | 0.44858    |   0.0 |  0.20
Comm    | 0.052541   | 0.052541   | 0.052541   |   0.0 |  0.02
Output  | 8.2845e-05 | 8.2845e-05 | 8.2845e-05 |   0.0 |  0.00
Modify  | 18.659     | 18.659     | 18.659     |   0.0 |  8.50
Other   |            | 0.01768    |            |       |  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:         422337 ave      422337 max      422337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422337
Ave neighs/atom = 105.58425
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 = 293.243618192365, Press = 4.97382877994473
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  -305106.82     -13230.684     -308593.84     -13381.895      292.52914      292.52914      169471.96      169471.96      67.852873      68.751924    
      7000  -305066.38     -13228.93      -308583.29     -13381.438      295.03629      295.03629      169467.8       169467.8       393.5513       398.76586    
Loop time of 178.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.710 hours/ns, 5.588 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.07     | 163.07     | 163.07     |   0.0 | 91.12
Neigh   | 0.44362    | 0.44362    | 0.44362    |   0.0 |  0.25
Comm    | 0.048496   | 0.048496   | 0.048496   |   0.0 |  0.03
Output  | 6.9861e-05 | 6.9861e-05 | 6.9861e-05 |   0.0 |  0.00
Modify  | 15.376     | 15.376     | 15.376     |   0.0 |  8.59
Other   |            | 0.01888    |            |       |  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:         422119 ave      422119 max      422119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422119
Ave neighs/atom = 105.52975
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 = 293.220486980107, Press = 1.63870333709351
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  -305066.38     -13228.93      -308583.29     -13381.438      295.03629      295.03629      169467.8       169467.8       393.5513       398.76586    
      8000  -305069.55     -13229.068     -308574.56     -13381.059      294.03795      294.03795      169463.99      169463.99      131.20514      132.94361    
Loop time of 172.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.500 ns/day, 47.968 hours/ns, 5.791 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.24     | 157.24     | 157.24     |   0.0 | 91.05
Neigh   | 0.40001    | 0.40001    | 0.40001    |   0.0 |  0.23
Comm    | 0.048526   | 0.048526   | 0.048526   |   0.0 |  0.03
Output  | 7.9258e-05 | 7.9258e-05 | 7.9258e-05 |   0.0 |  0.00
Modify  | 14.971     | 14.971     | 14.971     |   0.0 |  8.67
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:         422033 ave      422033 max      422033 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422033
Ave neighs/atom = 105.50825
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 = 293.130313901869, Press = -1.84565930923965
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  -305069.55     -13229.068     -308574.56     -13381.059      294.03795      294.03795      169463.99      169463.99      131.20514      132.94361    
      9000  -305062.09     -13228.744     -308591.1      -13381.777      296.05142      296.05142      169601.22      169601.22     -1107.4072     -1122.0803    
Loop time of 164.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.740 hours/ns, 6.073 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.93     | 149.93     | 149.93     |   0.0 | 91.06
Neigh   | 0.3768     | 0.3768     | 0.3768     |   0.0 |  0.23
Comm    | 0.03876    | 0.03876    | 0.03876    |   0.0 |  0.02
Output  | 8.2144e-05 | 8.2144e-05 | 8.2144e-05 |   0.0 |  0.00
Modify  | 14.293     | 14.293     | 14.293     |   0.0 |  8.68
Other   |            | 0.01931    |            |       |  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:         421518 ave      421518 max      421518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421518
Ave neighs/atom = 105.3795
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 = 292.748767796578, Press = 5.83550632169278
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  -305062.09     -13228.744     -308591.1      -13381.777      296.05142      296.05142      169601.22      169601.22     -1107.4072     -1122.0803    
     10000  -305079.11     -13229.482     -308521.4      -13378.754      288.77635      288.77635      169522.56      169522.56      88.583608      89.757341    
Loop time of 166.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.339 hours/ns, 5.994 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    | 151.89     | 151.89     | 151.89     |   0.0 | 91.05
Neigh   | 0.38241    | 0.38241    | 0.38241    |   0.0 |  0.23
Comm    | 0.039582   | 0.039582   | 0.039582   |   0.0 |  0.02
Output  | 6.7015e-05 | 6.7015e-05 | 6.7015e-05 |   0.0 |  0.00
Modify  | 14.493     | 14.493     | 14.493     |   0.0 |  8.69
Other   |            | 0.01933    |            |       |  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:         422322 ave      422322 max      422322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422322
Ave neighs/atom = 105.5805
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 = 292.482010465129, Press = 0.550405614620125
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  -305079.11     -13229.482     -308521.4      -13378.754      288.77635      288.77635      169522.56      169522.56      88.583608      89.757341    
     11000  -305092.63     -13230.068     -308578.12     -13381.214      292.4005       292.4005       169499.64      169499.64     -177.97284     -180.33098    
Loop time of 171.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.520 hours/ns, 5.845 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.85     | 155.85     | 155.85     |   0.0 | 91.10
Neigh   | 0.42254    | 0.42254    | 0.42254    |   0.0 |  0.25
Comm    | 0.039237   | 0.039237   | 0.039237   |   0.0 |  0.02
Output  | 6.0303e-05 | 6.0303e-05 | 6.0303e-05 |   0.0 |  0.00
Modify  | 14.739     | 14.739     | 14.739     |   0.0 |  8.62
Other   |            | 0.01931    |            |       |  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:         422203 ave      422203 max      422203 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422203
Ave neighs/atom = 105.55075
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 = 292.945615399375, Press = -0.634728682136812
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  -305092.63     -13230.068     -308578.12     -13381.214      292.4005       292.4005       169499.64      169499.64     -177.97284     -180.33098    
     12000  -305134.76     -13231.895     -308580.8      -13381.33       289.09141      289.09141      169352.18      169352.18      1216.055       1232.1677    
Loop time of 149.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.605 hours/ns, 6.677 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    | 136.51     | 136.51     | 136.51     |   0.0 | 91.14
Neigh   | 0.33985    | 0.33985    | 0.33985    |   0.0 |  0.23
Comm    | 0.036295   | 0.036295   | 0.036295   |   0.0 |  0.02
Output  | 6.8148e-05 | 6.8148e-05 | 6.8148e-05 |   0.0 |  0.00
Modify  | 12.869     | 12.869     | 12.869     |   0.0 |  8.59
Other   |            | 0.01791    |            |       |  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:         421929 ave      421929 max      421929 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421929
Ave neighs/atom = 105.48225
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 = 293.034681263758, Press = 1.38274023744403
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  -305134.76     -13231.895     -308580.8      -13381.33       289.09141      289.09141      169352.18      169352.18      1216.055       1232.1677    
     13000  -305051.32     -13228.277     -308550.91     -13380.034      293.58313      293.58313      169450.65      169450.65      280.97259      284.69548    
Loop time of 149.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.579 ns/day, 41.440 hours/ns, 6.703 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    | 135.98     | 135.98     | 135.98     |   0.0 | 91.15
Neigh   | 0.33871    | 0.33871    | 0.33871    |   0.0 |  0.23
Comm    | 0.035262   | 0.035262   | 0.035262   |   0.0 |  0.02
Output  | 6.4351e-05 | 6.4351e-05 | 6.4351e-05 |   0.0 |  0.00
Modify  | 12.816     | 12.816     | 12.816     |   0.0 |  8.59
Other   |            | 0.01704    |            |       |  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:         422055 ave      422055 max      422055 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422055
Ave neighs/atom = 105.51375
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
169488.289391892

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0