# 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-XXXXXXmSrpNI/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_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  -366220.48     -15880.823     -369238.09     -16011.679      253.15         253.15         136824.59      136824.59      1008.1851      1021.5436    
      1000  -362488.74     -15718.999     -365588.37     -15853.412      260.03106      260.03106      145356.24      145356.24      607.37487      615.42259    
Loop time of 163.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.544 hours/ns, 6.099 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.99     | 145.99     | 145.99     |   0.0 | 89.04
Neigh   | 0.13739    | 0.13739    | 0.13739    |   0.0 |  0.08
Comm    | 0.037068   | 0.037068   | 0.037068   |   0.0 |  0.02
Output  | 0.00019608 | 0.00019608 | 0.00019608 |   0.0 |  0.00
Modify  | 17.778     | 17.778     | 17.778     |   0.0 | 10.84
Other   |            | 0.02122    |            |       |  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:         496277 ave      496277 max      496277 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496277
Ave neighs/atom = 124.06925
Neighbor list builds = 3
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) = 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   
      1000  -362488.74     -15718.999     -365588.37     -15853.412      260.03106      260.03106      145356.24      145356.24      607.37487      615.42259    
      2000  -362979.67     -15740.288     -366111.33     -15876.09       262.71724      262.71724      159730.75      159730.75     -583.46656     -591.19749    
Loop time of 143.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.866 hours/ns, 6.968 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    | 128.97     | 128.97     | 128.97     |   0.0 | 89.86
Neigh   | 0.25393    | 0.25393    | 0.25393    |   0.0 |  0.18
Comm    | 0.036181   | 0.036181   | 0.036181   |   0.0 |  0.03
Output  | 0.00012352 | 0.00012352 | 0.00012352 |   0.0 |  0.00
Modify  | 14.237     | 14.237     | 14.237     |   0.0 |  9.92
Other   |            | 0.02012    |            |       |  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:         449023 ave      449023 max      449023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449023
Ave neighs/atom = 112.25575
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) = 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   
      2000  -362979.67     -15740.288     -366111.33     -15876.09       262.71724      262.71724      159730.75      159730.75     -583.46656     -591.19749    
      3000  -363349.34     -15756.319     -366288.18     -15883.759      246.54166      246.54166      160351.77      160351.77     -63.020798     -63.855824    
Loop time of 140.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.925 hours/ns, 7.136 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    | 126.33     | 126.33     | 126.33     |   0.0 | 90.15
Neigh   | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.11
Comm    | 0.035732   | 0.035732   | 0.035732   |   0.0 |  0.03
Output  | 0.00012228 | 0.00012228 | 0.00012228 |   0.0 |  0.00
Modify  | 13.594     | 13.594     | 13.594     |   0.0 |  9.70
Other   |            | 0.02039    |            |       |  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:         448573 ave      448573 max      448573 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448573
Ave neighs/atom = 112.14325
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 = 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  -363349.34     -15756.319     -366288.18     -15883.759      246.54166      246.54166      160351.77      160351.77     -63.020798     -63.855824    
      4000  -363319.97     -15755.045     -366300.53     -15884.294      250.04153      250.04153      160472.97      160472.97     -236.10351     -239.23188    
Loop time of 139.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.843 hours/ns, 7.151 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    | 126.1      | 126.1      | 126.1      |   0.0 | 90.18
Neigh   | 0.15089    | 0.15089    | 0.15089    |   0.0 |  0.11
Comm    | 0.035741   | 0.035741   | 0.035741   |   0.0 |  0.03
Output  | 0.00011563 | 0.00011563 | 0.00011563 |   0.0 |  0.00
Modify  | 13.529     | 13.529     | 13.529     |   0.0 |  9.67
Other   |            | 0.02006    |            |       |  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:         447439 ave      447439 max      447439 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447439
Ave neighs/atom = 111.85975
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 = 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  -363319.97     -15755.045     -366300.53     -15884.294      250.04153      250.04153      160472.97      160472.97     -236.10351     -239.23188    
      5000  -363195.62     -15749.653     -366258.87     -15882.488      256.97875      256.97875      160557.92      160557.92     -131.11202     -132.84925    
Loop time of 139.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.818 hours/ns, 7.156 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    | 126.05     | 126.05     | 126.05     |   0.0 | 90.20
Neigh   | 0.1508     | 0.1508     | 0.1508     |   0.0 |  0.11
Comm    | 0.036049   | 0.036049   | 0.036049   |   0.0 |  0.03
Output  | 8.5301e-05 | 8.5301e-05 | 8.5301e-05 |   0.0 |  0.00
Modify  | 13.493     | 13.493     | 13.493     |   0.0 |  9.66
Other   |            | 0.02017    |            |       |  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:         447472 ave      447472 max      447472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447472
Ave neighs/atom = 111.868
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 = 254.995015210525, Press = -104.22192641557
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  -363195.62     -15749.653     -366258.87     -15882.488      256.97875      256.97875      160557.92      160557.92     -131.11202     -132.84925    
      6000  -363264.93     -15752.658     -366306.35     -15884.547      255.14668      255.14668      160731.7       160731.7       81.075893      82.150149    
Loop time of 139.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.714 hours/ns, 7.175 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    | 125.69     | 125.69     | 125.69     |   0.0 | 90.18
Neigh   | 0.15071    | 0.15071    | 0.15071    |   0.0 |  0.11
Comm    | 0.034998   | 0.034998   | 0.034998   |   0.0 |  0.03
Output  | 7.1395e-05 | 7.1395e-05 | 7.1395e-05 |   0.0 |  0.00
Modify  | 13.48      | 13.48      | 13.48      |   0.0 |  9.67
Other   |            | 0.01747    |            |       |  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:         446884 ave      446884 max      446884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446884
Ave neighs/atom = 111.721
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 = 253.32982323145, Press = -10.0946822841899
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  -363264.93     -15752.658     -366306.35     -15884.547      255.14668      255.14668      160731.7       160731.7       81.075893      82.150149    
      7000  -363255.13     -15752.233     -366253.47     -15882.254      251.53325      251.53325      160750.81      160750.81     -296.3165      -300.24269    
Loop time of 139.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.694 hours/ns, 7.179 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    | 125.64     | 125.64     | 125.64     |   0.0 | 90.19
Neigh   | 0.15098    | 0.15098    | 0.15098    |   0.0 |  0.11
Comm    | 0.034493   | 0.034493   | 0.034493   |   0.0 |  0.02
Output  | 6.2187e-05 | 6.2187e-05 | 6.2187e-05 |   0.0 |  0.00
Modify  | 13.457     | 13.457     | 13.457     |   0.0 |  9.66
Other   |            | 0.01736    |            |       |  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:         446545 ave      446545 max      446545 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446545
Ave neighs/atom = 111.63625
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 = 253.283982832741, Press = -6.78750254768246
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  -363255.13     -15752.233     -366253.47     -15882.254      251.53325      251.53325      160750.81      160750.81     -296.3165      -300.24269    
      8000  -363187.07     -15749.282     -366207.6      -15880.264      253.39506      253.39506      160770.24      160770.24     -671.73666     -680.63717    
Loop time of 139.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.672 hours/ns, 7.183 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    | 125.56     | 125.56     | 125.56     |   0.0 | 90.19
Neigh   | 0.15114    | 0.15114    | 0.15114    |   0.0 |  0.11
Comm    | 0.034533   | 0.034533   | 0.034533   |   0.0 |  0.02
Output  | 6.0394e-05 | 6.0394e-05 | 6.0394e-05 |   0.0 |  0.00
Modify  | 13.458     | 13.458     | 13.458     |   0.0 |  9.67
Other   |            | 0.01722    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         446974 ave      446974 max      446974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446974
Ave neighs/atom = 111.7435
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 = 253.270736511613, Press = -1.87223435535569
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  -363187.07     -15749.282     -366207.6      -15880.264      253.39506      253.39506      160770.24      160770.24     -671.73666     -680.63717    
      9000  -363286.71     -15753.603     -366291.2      -15883.89       252.04932      252.04932      160780.63      160780.63      99.937137      101.2613     
Loop time of 139.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.678 hours/ns, 7.182 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    | 125.55     | 125.55     | 125.55     |   0.0 | 90.17
Neigh   | 0.15087    | 0.15087    | 0.15087    |   0.0 |  0.11
Comm    | 0.034646   | 0.034646   | 0.034646   |   0.0 |  0.02
Output  | 7.1023e-05 | 7.1023e-05 | 7.1023e-05 |   0.0 |  0.00
Modify  | 13.487     | 13.487     | 13.487     |   0.0 |  9.69
Other   |            | 0.01727    |            |       |  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:         446879 ave      446879 max      446879 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446879
Ave neighs/atom = 111.71975
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 = 253.363582582297, Press = 1.0889753868534
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   
      9000  -363286.71     -15753.603     -366291.2      -15883.89       252.04932      252.04932      160780.63      160780.63      99.937137      101.2613     
     10000  -363332.04     -15755.568     -366337.34     -15885.891      252.11716      252.11716      160694.9       160694.9       724.36543      733.96328    
Loop time of 139.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.649 hours/ns, 7.187 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    | 125.51     | 125.51     | 125.51     |   0.0 | 90.20
Neigh   | 0.1512     | 0.1512     | 0.1512     |   0.0 |  0.11
Comm    | 0.034592   | 0.034592   | 0.034592   |   0.0 |  0.02
Output  | 7.2988e-05 | 7.2988e-05 | 7.2988e-05 |   0.0 |  0.00
Modify  | 13.426     | 13.426     | 13.426     |   0.0 |  9.65
Other   |            | 0.01727    |            |       |  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:         446171 ave      446171 max      446171 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 446171
Ave neighs/atom = 111.54275
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160707.534364708

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0