# 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 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834)
  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 (45.254834 45.254834 45.254834)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_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 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_611309973581_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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -6058.8057     -6058.8057     -6200          -6200           273.15         273.15         92681.9        92681.9        1627.1997      1627.1997    
      1000  -5918.0809     -5918.0809     -6060.5914     -6060.5914      275.69621      275.69621      94999.577      94999.577     -551.12042     -551.12042    
Loop time of 116.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.471 hours/ns, 8.555 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    | 116.63     | 116.63     | 116.63     |   0.0 | 99.78
Neigh   | 0.10568    | 0.10568    | 0.10568    |   0.0 |  0.09
Comm    | 0.024421   | 0.024421   | 0.024421   |   0.0 |  0.02
Output  | 0.00016306 | 0.00016306 | 0.00016306 |   0.0 |  0.00
Modify  | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.10
Other   |            | 0.01177    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6288 ave        6288 max        6288 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:       539950 ave      539950 max      539950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539950
Ave neighs/atom = 134.9875
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
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -5918.0809     -5918.0809     -6060.5914     -6060.5914      275.69621      275.69621      94999.577      94999.577     -551.12042     -551.12042    
      2000  -5927.384      -5927.384      -6068.1635     -6068.1635      272.34734      272.34734      94675.515      94675.515      136.85024      136.85024    
Loop time of 127.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.322 hours/ns, 7.864 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 | 99.77
Neigh   | 0.14155    | 0.14155    | 0.14155    |   0.0 |  0.11
Comm    | 0.025025   | 0.025025   | 0.025025   |   0.0 |  0.02
Output  | 6.5573e-05 | 6.5573e-05 | 6.5573e-05 |   0.0 |  0.00
Modify  | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.09
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6455 ave        6455 max        6455 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:       541078 ave      541078 max      541078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541078
Ave neighs/atom = 135.2695
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -5927.384      -5927.384      -6068.1635     -6068.1635      272.34734      272.34734      94675.515      94675.515      136.85024      136.85024    
      3000  -5915.7347     -5915.7347     -6061.2264     -6061.2264      281.46355      281.46355      94852.435      94852.435     -91.402099     -91.402099    
Loop time of 127.835 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.510 hours/ns, 7.823 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    | 127.54     | 127.54     | 127.54     |   0.0 | 99.77
Neigh   | 0.14234    | 0.14234    | 0.14234    |   0.0 |  0.11
Comm    | 0.024964   | 0.024964   | 0.024964   |   0.0 |  0.02
Output  | 7.6964e-05 | 7.6964e-05 | 7.6964e-05 |   0.0 |  0.00
Modify  | 0.11894    | 0.11894    | 0.11894    |   0.0 |  0.09
Other   |            | 0.01139    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6397 ave        6397 max        6397 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:       540622 ave      540622 max      540622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540622
Ave neighs/atom = 135.1555
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -5915.7347     -5915.7347     -6061.2264     -6061.2264      281.46355      281.46355      94852.435      94852.435     -91.402099     -91.402099    
      4000  -5927.095      -5927.095      -6065.9746     -6065.9746      268.67214      268.67214      94761.982      94761.982     -55.822486     -55.822486    
Loop time of 127.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.340 hours/ns, 7.860 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    | 126.94     | 126.94     | 126.94     |   0.0 | 99.78
Neigh   | 0.12414    | 0.12414    | 0.12414    |   0.0 |  0.10
Comm    | 0.025004   | 0.025004   | 0.025004   |   0.0 |  0.02
Output  | 8.1613e-05 | 8.1613e-05 | 8.1613e-05 |   0.0 |  0.00
Modify  | 0.11927    | 0.11927    | 0.11927    |   0.0 |  0.09
Other   |            | 0.01144    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6305 ave        6305 max        6305 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:       540982 ave      540982 max      540982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540982
Ave neighs/atom = 135.2455
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
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -5927.095      -5927.095      -6065.9746     -6065.9746      268.67214      268.67214      94761.982      94761.982     -55.822486     -55.822486    
      5000  -5918.8016     -5918.8016     -6061.8248     -6061.8248      276.68805      276.68805      94710.332      94710.332      243.94234      243.94234    
Loop time of 127.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.458 hours/ns, 7.834 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 | 99.78
Neigh   | 0.12454    | 0.12454    | 0.12454    |   0.0 |  0.10
Comm    | 0.024986   | 0.024986   | 0.024986   |   0.0 |  0.02
Output  | 4.8541e-05 | 4.8541e-05 | 4.8541e-05 |   0.0 |  0.00
Modify  | 0.11929    | 0.11929    | 0.11929    |   0.0 |  0.09
Other   |            | 0.01134    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6371 ave        6371 max        6371 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:       540474 ave      540474 max      540474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540474
Ave neighs/atom = 135.1185
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 = 274.63429460796, Press = -72.1422237273434
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -5918.8016     -5918.8016     -6061.8248     -6061.8248      276.68805      276.68805      94710.332      94710.332      243.94234      243.94234    
      6000  -5923.6679     -5923.6679     -6063.6837     -6063.6837      270.87001      270.87001      95006.877      95006.877     -617.95959     -617.95959    
Loop time of 127.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.307 hours/ns, 7.868 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    | 126.8      | 126.8      | 126.8      |   0.0 | 99.76
Neigh   | 0.14201    | 0.14201    | 0.14201    |   0.0 |  0.11
Comm    | 0.024966   | 0.024966   | 0.024966   |   0.0 |  0.02
Output  | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 |   0.0 |  0.00
Modify  | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.10
Other   |            | 0.01132    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6314 ave        6314 max        6314 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:       540580 ave      540580 max      540580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540580
Ave neighs/atom = 135.145
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 = 273.46020685362, Press = -3.4369628482537
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -5923.6679     -5923.6679     -6063.6837     -6063.6837      270.87001      270.87001      95006.877      95006.877     -617.95959     -617.95959    
      7000  -5918.3628     -5918.3628     -6061.2856     -6061.2856      276.49388      276.49388      94623.252      94623.252      502.13906      502.13906    
Loop time of 127.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.441 hours/ns, 7.838 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    | 127.28     | 127.28     | 127.28     |   0.0 | 99.76
Neigh   | 0.14193    | 0.14193    | 0.14193    |   0.0 |  0.11
Comm    | 0.025002   | 0.025002   | 0.025002   |   0.0 |  0.02
Output  | 4.7028e-05 | 4.7028e-05 | 4.7028e-05 |   0.0 |  0.00
Modify  | 0.12329    | 0.12329    | 0.12329    |   0.0 |  0.10
Other   |            | 0.01135    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6389 ave        6389 max        6389 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:       540840 ave      540840 max      540840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540840
Ave neighs/atom = 135.21
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 = 273.144764976829, Press = 13.1967181689291
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -5918.3628     -5918.3628     -6061.2856     -6061.2856      276.49388      276.49388      94623.252      94623.252      502.13906      502.13906    
      8000  -5923.5212     -5923.5212     -6064.267      -6064.267       272.28225      272.28225      94813.115      94813.115     -118.92801     -118.92801    
Loop time of 127.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.361 hours/ns, 7.856 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    | 126.98     | 126.98     | 126.98     |   0.0 | 99.75
Neigh   | 0.15925    | 0.15925    | 0.15925    |   0.0 |  0.13
Comm    | 0.025321   | 0.025321   | 0.025321   |   0.0 |  0.02
Output  | 7.1925e-05 | 7.1925e-05 | 7.1925e-05 |   0.0 |  0.00
Modify  | 0.12346    | 0.12346    | 0.12346    |   0.0 |  0.10
Other   |            | 0.01138    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6329 ave        6329 max        6329 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:       540812 ave      540812 max      540812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540812
Ave neighs/atom = 135.203
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 = 273.110505474122, Press = -5.71900761107625
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -5923.5212     -5923.5212     -6064.267      -6064.267       272.28225      272.28225      94813.115      94813.115     -118.92801     -118.92801    
      9000  -5918.9254     -5918.9254     -6061.7651     -6061.7651      276.3331       276.3331       94857.943      94857.943     -134.14404     -134.14404    
Loop time of 127.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.492 hours/ns, 7.827 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    | 127.47     | 127.47     | 127.47     |   0.0 | 99.76
Neigh   | 0.14241    | 0.14241    | 0.14241    |   0.0 |  0.11
Comm    | 0.025009   | 0.025009   | 0.025009   |   0.0 |  0.02
Output  | 5.4522e-05 | 5.4522e-05 | 5.4522e-05 |   0.0 |  0.00
Modify  | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.10
Other   |            | 0.01134    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6364 ave        6364 max        6364 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:       540818 ave      540818 max      540818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540818
Ave neighs/atom = 135.2045
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 = 273.494566424162, Press = 4.2061278719519
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -5918.9254     -5918.9254     -6061.7651     -6061.7651      276.3331       276.3331       94857.943      94857.943     -134.14404     -134.14404    
     10000  -5923.7413     -5923.7413     -6064.4428     -6064.4428      272.19652      272.19652      94680.784      94680.784      301.20865      301.20865    
Loop time of 127.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.466 hours/ns, 7.832 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    | 127.39     | 127.39     | 127.39     |   0.0 | 99.78
Neigh   | 0.1248     | 0.1248     | 0.1248     |   0.0 |  0.10
Comm    | 0.024886   | 0.024886   | 0.024886   |   0.0 |  0.02
Output  | 5.0044e-05 | 5.0044e-05 | 5.0044e-05 |   0.0 |  0.00
Modify  | 0.12337    | 0.12337    | 0.12337    |   0.0 |  0.10
Other   |            | 0.01134    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6384 ave        6384 max        6384 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:       540520 ave      540520 max      540520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540520
Ave neighs/atom = 135.13
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"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
94790.1091891098

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0