# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.152935631573201*${_u_distance}
variable latticeconst_converted equal 5.152935631573201*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.1529356315732
Lattice spacing in x,y,z = 5.1529356 5.1529356 5.1529356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ce

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

kim interactions Ce
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXDLTF19/ReaxFF_HOSiCeNaCl.txt Ce
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 140.116

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136824.58903756 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 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_282799919035_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 302 | 302 | 302 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -365505.26     -15849.808     -369238.09     -16011.679      313.15         313.15         136824.59      136824.59      1247.1343      1263.6589    
      1000  -361104.04     -15658.953     -365149.06     -15834.362      339.33952      339.33952      158507.86      158507.86      719.97356      729.51321    
Loop time of 168.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.514 ns/day, 46.697 hours/ns, 5.948 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    | 150.64     | 150.64     | 150.64     |   0.0 | 89.61
Neigh   | 0.31904    | 0.31904    | 0.31904    |   0.0 |  0.19
Comm    | 0.038387   | 0.038387   | 0.038387   |   0.0 |  0.02
Output  | 0.0002317  | 0.0002317  | 0.0002317  |   0.0 |  0.00
Modify  | 17.09      | 17.09      | 17.09      |   0.0 | 10.17
Other   |            | 0.02024    |            |       |  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:         457259 ave      457259 max      457259 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 457259
Ave neighs/atom = 114.31475
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301.1 | 301.1 | 301.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -361104.04     -15658.953     -365149.06     -15834.362      339.33952      339.33952      158507.86      158507.86      719.97356      729.51321    
      2000  -361463.85     -15674.556     -365281.07     -15840.086      320.23039      320.23039      159728.89      159728.89     -462.75979     -468.89136    
Loop time of 141.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.287 hours/ns, 7.071 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.37     | 127.37     | 127.37     |   0.0 | 90.05
Neigh   | 0.18775    | 0.18775    | 0.18775    |   0.0 |  0.13
Comm    | 0.034767   | 0.034767   | 0.034767   |   0.0 |  0.02
Output  | 0.00013317 | 0.00013317 | 0.00013317 |   0.0 |  0.00
Modify  | 13.825     | 13.825     | 13.825     |   0.0 |  9.78
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:         450058 ave      450058 max      450058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450058
Ave neighs/atom = 112.5145
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -361463.85     -15674.556     -365281.07     -15840.086      320.23039      320.23039      159728.89      159728.89     -462.75979     -468.89136    
      3000  -362019.69     -15698.659     -365670.39     -15856.969      306.26027      306.26027      160245.86      160245.86      50.906421      51.580931    
Loop time of 140.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.109 hours/ns, 7.103 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    | 126.86     | 126.86     | 126.86     |   0.0 | 90.10
Neigh   | 0.1883     | 0.1883     | 0.1883     |   0.0 |  0.13
Comm    | 0.035092   | 0.035092   | 0.035092   |   0.0 |  0.02
Output  | 0.00011948 | 0.00011948 | 0.00011948 |   0.0 |  0.00
Modify  | 13.694     | 13.694     | 13.694     |   0.0 |  9.73
Other   |            | 0.01782    |            |       |  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:         448567 ave      448567 max      448567 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448567
Ave neighs/atom = 112.14175
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -362019.69     -15698.659     -365670.39     -15856.969      306.26027      306.26027      160245.86      160245.86      50.906421      51.580931    
      4000  -361881.84     -15692.682     -365608.16     -15854.27       312.60334      312.60334      160252.18      160252.18      388.16287      393.30603    
Loop time of 140.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.087 hours/ns, 7.107 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    | 126.82     | 126.82     | 126.82     |   0.0 | 90.13
Neigh   | 0.18734    | 0.18734    | 0.18734    |   0.0 |  0.13
Comm    | 0.034819   | 0.034819   | 0.034819   |   0.0 |  0.02
Output  | 0.00013271 | 0.00013271 | 0.00013271 |   0.0 |  0.00
Modify  | 13.651     | 13.651     | 13.651     |   0.0 |  9.70
Other   |            | 0.01763    |            |       |  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:         448084 ave      448084 max      448084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448084
Ave neighs/atom = 112.021
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -361881.84     -15692.682     -365608.16     -15854.27       312.60334      312.60334      160252.18      160252.18      388.16287      393.30603    
      5000  -361844.79     -15691.075     -365562.48     -15852.289      311.88013      311.88013      160524.95      160524.95     -244.43        -247.6687     
Loop time of 140.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.017 hours/ns, 7.119 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    | 126.64     | 126.64     | 126.64     |   0.0 | 90.16
Neigh   | 0.15049    | 0.15049    | 0.15049    |   0.0 |  0.11
Comm    | 0.034537   | 0.034537   | 0.034537   |   0.0 |  0.02
Output  | 7.0483e-05 | 7.0483e-05 | 7.0483e-05 |   0.0 |  0.00
Modify  | 13.617     | 13.617     | 13.617     |   0.0 |  9.69
Other   |            | 0.01757    |            |       |  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:         447860 ave      447860 max      447860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447860
Ave neighs/atom = 111.965
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 310.686316385046, Press = -16.9876908118794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -361844.79     -15691.075     -365562.48     -15852.289      311.88013      311.88013      160524.95      160524.95     -244.43        -247.6687     
      6000  -361763.55     -15687.552     -365509.41     -15849.988      314.24295      314.24295      160490.43      160490.43     -78.160922     -79.196554    
Loop time of 140.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.010 hours/ns, 7.121 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    | 126.61     | 126.61     | 126.61     |   0.0 | 90.15
Neigh   | 0.1882     | 0.1882     | 0.1882     |   0.0 |  0.13
Comm    | 0.034673   | 0.034673   | 0.034673   |   0.0 |  0.02
Output  | 6.7056e-05 | 6.7056e-05 | 6.7056e-05 |   0.0 |  0.00
Modify  | 13.591     | 13.591     | 13.591     |   0.0 |  9.68
Other   |            | 0.0176     |            |       |  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:         447246 ave      447246 max      447246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447246
Ave neighs/atom = 111.8115
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 = 313.358860590015, Press = 3.34119375102229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -361763.55     -15687.552     -365509.41     -15849.988      314.24295      314.24295      160490.43      160490.43     -78.160922     -79.196554    
      7000  -361765.42     -15687.633     -365488.22     -15849.069      312.30866      312.30866      160512.7       160512.7      -197.23141     -199.84473    
Loop time of 140.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.011 hours/ns, 7.121 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    | 126.59     | 126.59     | 126.59     |   0.0 | 90.14
Neigh   | 0.18832    | 0.18832    | 0.18832    |   0.0 |  0.13
Comm    | 0.034547   | 0.034547   | 0.034547   |   0.0 |  0.02
Output  | 8.3848e-05 | 8.3848e-05 | 8.3848e-05 |   0.0 |  0.00
Modify  | 13.61      | 13.61      | 13.61      |   0.0 |  9.69
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:         447656 ave      447656 max      447656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447656
Ave neighs/atom = 111.914
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 = 313.314808983093, Press = -4.10733203179977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -361765.42     -15687.633     -365488.22     -15849.069      312.30866      312.30866      160512.7       160512.7      -197.23141     -199.84473    
      8000  -361847.66     -15691.2       -365554.18     -15851.93       310.94301      310.94301      160536.73      160536.73      90.41156       91.609513    
Loop time of 140.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.992 hours/ns, 7.124 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    | 126.52     | 126.52     | 126.52     |   0.0 | 90.13
Neigh   | 0.18814    | 0.18814    | 0.18814    |   0.0 |  0.13
Comm    | 0.03472    | 0.03472    | 0.03472    |   0.0 |  0.02
Output  | 8.7044e-05 | 8.7044e-05 | 8.7044e-05 |   0.0 |  0.00
Modify  | 13.61      | 13.61      | 13.61      |   0.0 |  9.70
Other   |            | 0.01744    |            |       |  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:         447804 ave      447804 max      447804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447804
Ave neighs/atom = 111.951
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 = 313.29108888143, Press = 3.64682544867523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -361847.66     -15691.2       -365554.18     -15851.93       310.94301      310.94301      160536.73      160536.73      90.41156       91.609513    
      9000  -361681.86     -15684.01      -365475.31     -15848.509      318.23537      318.23537      160372.34      160372.34      753.08808      763.06649    
Loop time of 140.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.014 hours/ns, 7.120 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    | 126.61     | 126.61     | 126.61     |   0.0 | 90.15
Neigh   | 0.1885     | 0.1885     | 0.1885     |   0.0 |  0.13
Comm    | 0.034592   | 0.034592   | 0.034592   |   0.0 |  0.02
Output  | 6.7307e-05 | 6.7307e-05 | 6.7307e-05 |   0.0 |  0.00
Modify  | 13.594     | 13.594     | 13.594     |   0.0 |  9.68
Other   |            | 0.01755    |            |       |  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:         447676 ave      447676 max      447676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447676
Ave neighs/atom = 111.919
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"
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
160494.590791627

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0