# 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 5.580486714839936*${_u_distance}
variable latticeconst_converted equal 5.580486714839936*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.58048671483994
Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  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 (55.804867 55.804867 55.804867)
  create_atoms CPU = 0.003 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 ==================================
pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
pair_coeff * * Ca
#=== 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 173786.579609503    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173786.579609503*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173786.579609503 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_708495328010_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -7208.4674     -7208.4674     -7360          -7360           293.15         293.15         173786.58      173786.58      931.33989      931.33989    
      1000  -7067.2616     -7067.2616     -7223.459      -7223.459       302.17446      302.17446      177864.41      177864.41     -30.206528     -30.206528    
Loop time of 210.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.388 hours/ns, 4.757 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    | 209.06     | 209.06     | 209.06     |   0.0 | 99.46
Neigh   | 0.27985    | 0.27985    | 0.27985    |   0.0 |  0.13
Comm    | 0.10848    | 0.10848    | 0.10848    |   0.0 |  0.05
Output  | 0.00023508 | 0.00023508 | 0.00023508 |   0.0 |  0.00
Modify  | 0.65547    | 0.65547    | 0.65547    |   0.0 |  0.31
Other   |            | 0.09075    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       195318 ave      195318 max      195318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195318
Ave neighs/atom = 48.8295
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7067.2616     -7067.2616     -7223.459      -7223.459       302.17446      302.17446      177864.41      177864.41     -30.206528     -30.206528    
      2000  -7070.1124     -7070.1124     -7219.6927     -7219.6927      289.37329      289.37329      177950.34      177950.34     -93.080963     -93.080963    
Loop time of 233.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 64.973 hours/ns, 4.275 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    | 232.58     | 232.58     | 232.58     |   0.0 | 99.43
Neigh   | 0.32969    | 0.32969    | 0.32969    |   0.0 |  0.14
Comm    | 0.11915    | 0.11915    | 0.11915    |   0.0 |  0.05
Output  | 0.00027196 | 0.00027196 | 0.00027196 |   0.0 |  0.00
Modify  | 0.77424    | 0.77424    | 0.77424    |   0.0 |  0.33
Other   |            | 0.09912    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       195940 ave      195940 max      195940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195940
Ave neighs/atom = 48.985
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7070.1124     -7070.1124     -7219.6927     -7219.6927      289.37329      289.37329      177950.34      177950.34     -93.080963     -93.080963    
      3000  -7077.1035     -7077.1035     -7221.4676     -7221.4676      279.28212      279.28212      177741.42      177741.42      55.217534      55.217534    
Loop time of 240.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.359 ns/day, 66.772 hours/ns, 4.160 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    | 239.05     | 239.05     | 239.05     |   0.0 | 99.45
Neigh   | 0.29706    | 0.29706    | 0.29706    |   0.0 |  0.12
Comm    | 0.12073    | 0.12073    | 0.12073    |   0.0 |  0.05
Output  | 0.00027467 | 0.00027467 | 0.00027467 |   0.0 |  0.00
Modify  | 0.80915    | 0.80915    | 0.80915    |   0.0 |  0.34
Other   |            | 0.09936    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196530 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 49.1325
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7077.1035     -7077.1035     -7221.4676     -7221.4676      279.28212      279.28212      177741.42      177741.42      55.217534      55.217534    
      4000  -7064.5151     -7064.5151     -7219.1079     -7219.1079      299.07041      299.07041      177843.31      177843.31      44.440235      44.440235    
Loop time of 240.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.359 ns/day, 66.808 hours/ns, 4.158 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    | 239.2      | 239.2      | 239.2      |   0.0 | 99.45
Neigh   | 0.29636    | 0.29636    | 0.29636    |   0.0 |  0.12
Comm    | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.05
Output  | 0.00023326 | 0.00023326 | 0.00023326 |   0.0 |  0.00
Modify  | 0.79655    | 0.79655    | 0.79655    |   0.0 |  0.33
Other   |            | 0.09862    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3821 ave        3821 max        3821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196232 ave      196232 max      196232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196232
Ave neighs/atom = 49.058
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7064.5151     -7064.5151     -7219.1079     -7219.1079      299.07041      299.07041      177843.31      177843.31      44.440235      44.440235    
      5000  -7072.5119     -7072.5119     -7228.3369     -7228.3369      301.45401      301.45401      177576.92      177576.92      138.29285      138.29285    
Loop time of 240.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.359 ns/day, 66.785 hours/ns, 4.159 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    | 239.1      | 239.1      | 239.1      |   0.0 | 99.45
Neigh   | 0.29569    | 0.29569    | 0.29569    |   0.0 |  0.12
Comm    | 0.12197    | 0.12197    | 0.12197    |   0.0 |  0.05
Output  | 0.00018921 | 0.00018921 | 0.00018921 |   0.0 |  0.00
Modify  | 0.80881    | 0.80881    | 0.80881    |   0.0 |  0.34
Other   |            | 0.1001     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196014 ave      196014 max      196014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196014
Ave neighs/atom = 49.0035
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 = 288.910633610061, Press = 69.9272257276751
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7072.5119     -7072.5119     -7228.3369     -7228.3369      301.45401      301.45401      177576.92      177576.92      138.29285      138.29285    
      6000  -7068.4715     -7068.4715     -7217.1692     -7217.1692      287.66581      287.66581      177913.96      177913.96     -43.392222     -43.392222    
Loop time of 240.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.359 ns/day, 66.767 hours/ns, 4.160 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    | 238.97     | 238.97     | 238.97     |   0.0 | 99.42
Neigh   | 0.33315    | 0.33315    | 0.33315    |   0.0 |  0.14
Comm    | 0.12316    | 0.12316    | 0.12316    |   0.0 |  0.05
Output  | 0.00019081 | 0.00019081 | 0.00019081 |   0.0 |  0.00
Modify  | 0.84094    | 0.84094    | 0.84094    |   0.0 |  0.35
Other   |            | 0.09995    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       195604 ave      195604 max      195604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195604
Ave neighs/atom = 48.901
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 = 292.720461301724, Press = -5.1860555686958
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7068.4715     -7068.4715     -7217.1692     -7217.1692      287.66581      287.66581      177913.96      177913.96     -43.392222     -43.392222    
      7000  -7071.9412     -7071.9412     -7222.8485     -7222.8485      291.94031      291.94031      178172.04      178172.04     -390.61505     -390.61505    
Loop time of 231.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.400 hours/ns, 4.313 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.54     | 230.54     | 230.54     |   0.0 | 99.44
Neigh   | 0.29007    | 0.29007    | 0.29007    |   0.0 |  0.13
Comm    | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.05
Output  | 0.0002858  | 0.0002858  | 0.0002858  |   0.0 |  0.00
Modify  | 0.79634    | 0.79634    | 0.79634    |   0.0 |  0.34
Other   |            | 0.0966     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196482 ave      196482 max      196482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196482
Ave neighs/atom = 49.1205
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 = 292.94121287135, Press = 1.7831779180796
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7071.9412     -7071.9412     -7222.8485     -7222.8485      291.94031      291.94031      178172.04      178172.04     -390.61505     -390.61505    
      8000  -7068.3471     -7068.3471     -7223.8864     -7223.8864      300.90145      300.90145      177888.98      177888.98     -71.335328     -71.335328    
Loop time of 239.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.361 ns/day, 66.502 hours/ns, 4.177 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    | 238.03     | 238.03     | 238.03     |   0.0 | 99.43
Neigh   | 0.33088    | 0.33088    | 0.33088    |   0.0 |  0.14
Comm    | 0.12176    | 0.12176    | 0.12176    |   0.0 |  0.05
Output  | 0.00019135 | 0.00019135 | 0.00019135 |   0.0 |  0.00
Modify  | 0.82579    | 0.82579    | 0.82579    |   0.0 |  0.34
Other   |            | 0.0975     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196634 ave      196634 max      196634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196634
Ave neighs/atom = 49.1585
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 = 293.19859396562, Press = 7.12003089545143
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7068.3471     -7068.3471     -7223.8864     -7223.8864      300.90145      300.90145      177888.98      177888.98     -71.335328     -71.335328    
      9000  -7070.3315     -7070.3315     -7224.0996     -7224.0996      297.4748       297.4748       177659.08      177659.08      119.05111      119.05111    
Loop time of 238.918 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.362 ns/day, 66.366 hours/ns, 4.186 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    | 237.53     | 237.53     | 237.53     |   0.0 | 99.42
Neigh   | 0.33393    | 0.33393    | 0.33393    |   0.0 |  0.14
Comm    | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.05
Output  | 0.00019016 | 0.00019016 | 0.00019016 |   0.0 |  0.00
Modify  | 0.83479    | 0.83479    | 0.83479    |   0.0 |  0.35
Other   |            | 0.09906    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196290 ave      196290 max      196290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196290
Ave neighs/atom = 49.0725
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 = 293.357289078094, Press = 2.65933282479526
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7070.3315     -7070.3315     -7224.0996     -7224.0996      297.4748       297.4748       177659.08      177659.08      119.05111      119.05111    
     10000  -7070.1072     -7070.1072     -7222.7105     -7222.7105      295.22158      295.22158      177763.32      177763.32      43.184196      43.184196    
Loop time of 238.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.362 ns/day, 66.267 hours/ns, 4.192 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    | 237.17     | 237.17     | 237.17     |   0.0 | 99.42
Neigh   | 0.32889    | 0.32889    | 0.32889    |   0.0 |  0.14
Comm    | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.05
Output  | 0.00018951 | 0.00018951 | 0.00018951 |   0.0 |  0.00
Modify  | 0.83605    | 0.83605    | 0.83605    |   0.0 |  0.35
Other   |            | 0.1        |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196404 ave      196404 max      196404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196404
Ave neighs/atom = 49.101
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
177809.455911363

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0