# 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 5.177553474903107*${_u_distance}
variable latticeconst_converted equal 5.177553474903107*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17755347490311
Lattice spacing in x,y,z = 5.1775535 5.1775535 5.1775535
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (51.775535 51.775535 51.775535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138794.986579765    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*1*${_u_distance})
variable      V0_metal equal 138794.986579765/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138794.986579765*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138794.986579765 Angstroms^3

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

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*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# 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 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
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/1
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/MO_800412945727_005#item-citation

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: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -27132.711   -27132.711   -27435.814   -27435.814       293.15       293.15    138794.99    138794.99    2332.5759    2332.5759 
    1000   -26804.098   -26804.098   -27117.336   -27117.336    302.95235    302.95235    139305.93    139305.93   -169.71345   -169.71345 
Loop time of 8.3046 on 1 procs for 1000 steps with 8000 atoms

Performance: 10.404 ns/day, 2.307 hours/ns, 120.415 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    | 7.9516     | 7.9516     | 7.9516     |   0.0 | 95.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041637   | 0.041637   | 0.041637   |   0.0 |  0.50
Output  | 5.56e-05   | 5.56e-05   | 5.56e-05   |   0.0 |  0.00
Modify  | 0.28208    | 0.28208    | 0.28208    |   0.0 |  3.40
Other   |            | 0.02925    |            |       |  0.35

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -26804.098   -26804.098   -27117.336   -27117.336    302.95235    302.95235    139305.93    139305.93   -169.71345   -169.71345 
    2000    -26837.47    -26837.47   -27131.331   -27131.331    284.21195    284.21195    139361.52    139361.52   -828.69671   -828.69671 
Loop time of 9.40846 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.183 ns/day, 2.613 hours/ns, 106.287 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0508     | 9.0508     | 9.0508     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041846   | 0.041846   | 0.041846   |   0.0 |  0.44
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.28581    | 0.28581    | 0.28581    |   0.0 |  3.04
Other   |            | 0.02995    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      286692.0 ave      286692 max      286692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286692
Ave neighs/atom = 35.836500
Neighbor list builds = 0
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -26837.47    -26837.47   -27131.331   -27131.331    284.21195    284.21195    139361.52    139361.52   -828.69671   -828.69671 
    3000     -26818.3     -26818.3    -27122.41    -27122.41    294.12385    294.12385    139316.55    139316.55   -274.57023   -274.57023 
Loop time of 9.28686 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.303 ns/day, 2.580 hours/ns, 107.679 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9353     | 8.9353     | 8.9353     |   0.0 | 96.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040923   | 0.040923   | 0.040923   |   0.0 |  0.44
Output  | 5.51e-05   | 5.51e-05   | 5.51e-05   |   0.0 |  0.00
Modify  | 0.2816     | 0.2816     | 0.2816     |   0.0 |  3.03
Other   |            | 0.02899    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285842.0 ave      285842 max      285842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285842
Ave neighs/atom = 35.730250
Neighbor list builds = 0
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -26818.3     -26818.3    -27122.41    -27122.41    294.12385    294.12385    139316.55    139316.55   -274.57023   -274.57023 
    4000   -26831.181   -26831.181   -27125.528   -27125.528    284.68205    284.68205    139228.59    139228.59    253.92776    253.92776 
Loop time of 9.1489 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.444 ns/day, 2.541 hours/ns, 109.303 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8007     | 8.8007     | 8.8007     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040531   | 0.040531   | 0.040531   |   0.0 |  0.44
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.27903    | 0.27903    | 0.27903    |   0.0 |  3.05
Other   |            | 0.02855    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285854.0 ave      285854 max      285854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285854
Ave neighs/atom = 35.731750
Neighbor list builds = 0
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -26831.181   -26831.181   -27125.528   -27125.528    284.68205    284.68205    139228.59    139228.59    253.92776    253.92776 
    5000    -26823.78    -26823.78   -27129.022   -27129.022    295.21943    295.21943    139249.99    139249.99     104.9469     104.9469 
Loop time of 9.4157 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.176 ns/day, 2.615 hours/ns, 106.206 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0556     | 9.0556     | 9.0556     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042237   | 0.042237   | 0.042237   |   0.0 |  0.45
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.28798    | 0.28798    | 0.28798    |   0.0 |  3.06
Other   |            | 0.02981    |            |       |  0.32

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      286470.0 ave      286470 max      286470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286470
Ave neighs/atom = 35.808750
Neighbor list builds = 0
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 = 297.570696127954, Press = -76.6189549064673
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -26823.78    -26823.78   -27129.022   -27129.022    295.21943    295.21943    139249.99    139249.99     104.9469     104.9469 
    6000   -26824.751   -26824.751   -27114.838   -27114.838    280.56098    280.56098    139277.92    139277.92   -179.26309   -179.26309 
Loop time of 9.18911 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.402 ns/day, 2.553 hours/ns, 108.824 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8341     | 8.8341     | 8.8341     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040652   | 0.040652   | 0.040652   |   0.0 |  0.44
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.28548    | 0.28548    | 0.28548    |   0.0 |  3.11
Other   |            | 0.02882    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      286096.0 ave      286096 max      286096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286096
Ave neighs/atom = 35.762000
Neighbor list builds = 0
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 = 292.689130137688, Press = -25.7513595876964
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -26824.751   -26824.751   -27114.838   -27114.838    280.56098    280.56098    139277.92    139277.92   -179.26309   -179.26309 
    7000   -26830.745   -26830.745   -27130.441   -27130.441    289.85501    289.85501    139424.02    139424.02   -1052.2994   -1052.2994 
Loop time of 9.03798 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.560 ns/day, 2.511 hours/ns, 110.644 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6881     | 8.6881     | 8.6881     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040204   | 0.040204   | 0.040204   |   0.0 |  0.44
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28139    | 0.28139    | 0.28139    |   0.0 |  3.11
Other   |            | 0.02826    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      286976.0 ave      286976 max      286976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286976
Ave neighs/atom = 35.872000
Neighbor list builds = 0
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 = 293.298478467208, Press = 2.74655605196515
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -26830.745   -26830.745   -27130.441   -27130.441    289.85501    289.85501    139424.02    139424.02   -1052.2994   -1052.2994 
    8000   -26819.252   -26819.252   -27125.356   -27125.356    296.05258    296.05258       139242       139242    242.35175    242.35175 
Loop time of 8.82039 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.795 ns/day, 2.450 hours/ns, 113.374 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4756     | 8.4756     | 8.4756     |   0.0 | 96.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03977    | 0.03977    | 0.03977    |   0.0 |  0.45
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.2774     | 0.2774     | 0.2774     |   0.0 |  3.14
Other   |            | 0.02754    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      285810.0 ave      285810 max      285810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285810
Ave neighs/atom = 35.726250
Neighbor list builds = 0
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 = 293.090531263045, Press = 4.86643284643946
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -26819.252   -26819.252   -27125.356   -27125.356    296.05258    296.05258       139242       139242    242.35175    242.35175 
    9000   -26831.487   -26831.487   -27130.765   -27130.765    289.45052    289.45052    139195.29    139195.29    511.25322    511.25322 
Loop time of 8.96545 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.637 ns/day, 2.490 hours/ns, 111.539 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6154     | 8.6154     | 8.6154     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040019   | 0.040019   | 0.040019   |   0.0 |  0.45
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.28191    | 0.28191    | 0.28191    |   0.0 |  3.14
Other   |            | 0.02808    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      286276.0 ave      286276 max      286276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286276
Ave neighs/atom = 35.784500
Neighbor list builds = 0
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 = 293.09134165649, Press = -4.47184976140451
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5554692
  ghost atom cutoff = 5.5554692
  binsize = 2.7777346, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5554691701
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -26831.487   -26831.487   -27130.765   -27130.765    289.45052    289.45052    139195.29    139195.29    511.25322    511.25322 
   10000   -26821.565   -26821.565   -27129.401   -27129.401    297.72805    297.72805    139388.85    139388.85   -723.49376   -723.49376 
Loop time of 8.81321 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.803 ns/day, 2.448 hours/ns, 113.466 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4721     | 8.4721     | 8.4721     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039028   | 0.039028   | 0.039028   |   0.0 |  0.44
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.27482    | 0.27482    | 0.27482    |   0.0 |  3.12
Other   |            | 0.02725    |            |       |  0.31

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      286528.0 ave      286528 max      286528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286528
Ave neighs/atom = 35.816000
Neighbor list builds = 0
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
139277.139689183

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0