# 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 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.146559 3.146559 3.146559
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_380272712420_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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13539.085     -13539.085     -13620         -13620          313.15         313.15         31153.556      31153.556      2774.2349      2774.2349    
      1000  -13455.734     -13455.734     -13545.318     -13545.318      346.70069      346.70069      31371.543      31371.543     -4872.8131     -4872.8131    
Loop time of 49.5518 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.744 ns/day, 13.764 hours/ns, 20.181 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    | 49.466     | 49.466     | 49.466     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019639   | 0.019639   | 0.019639   |   0.0 |  0.04
Output  | 0.00012664 | 0.00012664 | 0.00012664 |   0.0 |  0.00
Modify  | 0.060284   | 0.060284   | 0.060284   |   0.0 |  0.12
Other   |            | 0.006103   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 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:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13455.734     -13455.734     -13545.318     -13545.318      346.70069      346.70069      31371.543      31371.543     -4872.8131     -4872.8131    
      2000  -13454.686     -13454.686     -13534.948     -13534.948      310.62298      310.62298      31299.228      31299.228      2706.959       2706.959     
Loop time of 51.3504 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.683 ns/day, 14.264 hours/ns, 19.474 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    | 51.265     | 51.265     | 51.265     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019434   | 0.019434   | 0.019434   |   0.0 |  0.04
Output  | 3.5577e-05 | 3.5577e-05 | 3.5577e-05 |   0.0 |  0.00
Modify  | 0.05965    | 0.05965    | 0.05965    |   0.0 |  0.12
Other   |            | 0.005927   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 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:       272078 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.039
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
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13454.686     -13454.686     -13534.948     -13534.948      310.62298      310.62298      31299.228      31299.228      2706.959       2706.959     
      3000  -13458.028     -13458.028     -13536.736     -13536.736      304.60714      304.60714      31324.917      31324.917     -39.511948     -39.511948    
Loop time of 51.5724 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.675 ns/day, 14.326 hours/ns, 19.390 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    | 51.487     | 51.487     | 51.487     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019497   | 0.019497   | 0.019497   |   0.0 |  0.04
Output  | 3.9926e-05 | 3.9926e-05 | 3.9926e-05 |   0.0 |  0.00
Modify  | 0.059696   | 0.059696   | 0.059696   |   0.0 |  0.12
Other   |            | 0.005908   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272142 ave      272142 max      272142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272142
Ave neighs/atom = 136.071
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
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13458.028     -13458.028     -13536.736     -13536.736      304.60714      304.60714      31324.917      31324.917     -39.511948     -39.511948    
      4000  -13453.418     -13453.418     -13540.274     -13540.274      336.14459      336.14459      31308.194      31308.194      1276.1189      1276.1189    
Loop time of 51.5388 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 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    | 51.454     | 51.454     | 51.454     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019379   | 0.019379   | 0.019379   |   0.0 |  0.04
Output  | 3.9414e-05 | 3.9414e-05 | 3.9414e-05 |   0.0 |  0.00
Modify  | 0.059541   | 0.059541   | 0.059541   |   0.0 |  0.12
Other   |            | 0.005882   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5460 ave        5460 max        5460 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:       272100 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05
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
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13453.418     -13453.418     -13540.274     -13540.274      336.14459      336.14459      31308.194      31308.194      1276.1189      1276.1189    
      5000  -13458.053     -13458.053     -13538.11      -13538.11       309.83136      309.83136      31346.637      31346.637     -2093.852      -2093.852     
Loop time of 51.7701 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.669 ns/day, 14.381 hours/ns, 19.316 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    | 51.685     | 51.685     | 51.685     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019404   | 0.019404   | 0.019404   |   0.0 |  0.04
Output  | 3.2401e-05 | 3.2401e-05 | 3.2401e-05 |   0.0 |  0.00
Modify  | 0.060067   | 0.060067   | 0.060067   |   0.0 |  0.12
Other   |            | 0.005903   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 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:       272090 ave      272090 max      272090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272090
Ave neighs/atom = 136.045
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 = 311.931548881414, Press = 535.888304505013
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13458.053     -13458.053     -13538.11      -13538.11       309.83136      309.83136      31346.637      31346.637     -2093.852      -2093.852     
      6000  -13454.063     -13454.063     -13536.263     -13536.263      318.12345      318.12345      31298.195      31298.195      2293.0892      2293.0892    
Loop time of 51.8212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 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    | 51.734     | 51.734     | 51.734     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019435   | 0.019435   | 0.019435   |   0.0 |  0.04
Output  | 3.8232e-05 | 3.8232e-05 | 3.8232e-05 |   0.0 |  0.00
Modify  | 0.062157   | 0.062157   | 0.062157   |   0.0 |  0.12
Other   |            | 0.005965   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272098 ave      272098 max      272098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272098
Ave neighs/atom = 136.049
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 = 312.282741573804, Press = -39.0056210977417
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13454.063     -13454.063     -13536.263     -13536.263      318.12345      318.12345      31298.195      31298.195      2293.0892      2293.0892    
      7000  -13456.063     -13456.063     -13538.015     -13538.015      317.16349      317.16349      31335.04       31335.04      -857.0035      -857.0035     
Loop time of 51.8026 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.390 hours/ns, 19.304 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    | 51.715     | 51.715     | 51.715     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019549   | 0.019549   | 0.019549   |   0.0 |  0.04
Output  | 3.745e-05  | 3.745e-05  | 3.745e-05  |   0.0 |  0.00
Modify  | 0.062227   | 0.062227   | 0.062227   |   0.0 |  0.12
Other   |            | 0.005981   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 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:       272178 ave      272178 max      272178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272178
Ave neighs/atom = 136.089
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 = 313.023386752726, Press = 35.4660927115245
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13456.063     -13456.063     -13538.015     -13538.015      317.16349      317.16349      31335.04       31335.04      -857.0035      -857.0035     
      8000  -13454.5       -13454.5       -13537.436     -13537.436      320.96866      320.96866      31321.311      31321.311      119.83556      119.83556    
Loop time of 51.6612 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.350 hours/ns, 19.357 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    | 51.574     | 51.574     | 51.574     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019483   | 0.019483   | 0.019483   |   0.0 |  0.04
Output  | 3.726e-05  | 3.726e-05  | 3.726e-05  |   0.0 |  0.00
Modify  | 0.062102   | 0.062102   | 0.062102   |   0.0 |  0.12
Other   |            | 0.005965   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 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:       272092 ave      272092 max      272092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272092
Ave neighs/atom = 136.046
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 = 313.006164403884, Press = -0.516928000762687
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13454.5       -13454.5       -13537.436     -13537.436      320.96866      320.96866      31321.311      31321.311      119.83556      119.83556    
      9000  -13456.663     -13456.663     -13536.395     -13536.395      308.56955      308.56955      31318.088      31318.088      616.73993      616.73993    
Loop time of 51.5918 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.675 ns/day, 14.331 hours/ns, 19.383 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    | 51.504     | 51.504     | 51.504     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019417   | 0.019417   | 0.019417   |   0.0 |  0.04
Output  | 3.3944e-05 | 3.3944e-05 | 3.3944e-05 |   0.0 |  0.00
Modify  | 0.061905   | 0.061905   | 0.061905   |   0.0 |  0.12
Other   |            | 0.005929   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 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:       272122 ave      272122 max      272122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272122
Ave neighs/atom = 136.061
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 = 313.674279577369, Press = 9.53785189837881
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13456.663     -13456.663     -13536.395     -13536.395      308.56955      308.56955      31318.088      31318.088      616.73993      616.73993    
     10000  -13453.217     -13453.217     -13537.481     -13537.481      326.11035      326.11035      31338.658      31338.658     -1093.9205     -1093.9205    
Loop time of 51.742 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.670 ns/day, 14.373 hours/ns, 19.327 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    | 51.654     | 51.654     | 51.654     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019467   | 0.019467   | 0.019467   |   0.0 |  0.04
Output  | 2.1531e-05 | 2.1531e-05 | 2.1531e-05 |   0.0 |  0.00
Modify  | 0.062044   | 0.062044   | 0.062044   |   0.0 |  0.12
Other   |            | 0.005939   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 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:       272148 ave      272148 max      272148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272148
Ave neighs/atom = 136.074
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 = 313.732494781111, Press = -1.94432001926739
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13453.217     -13453.217     -13537.481     -13537.481      326.11035      326.11035      31338.658      31338.658     -1093.9205     -1093.9205    
     11000  -13456.035     -13456.035     -13537.717     -13537.717      316.11552      316.11552      31315.405      31315.405      727.23492      727.23492    
Loop time of 51.5426 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.317 hours/ns, 19.401 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    | 51.455     | 51.455     | 51.455     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019439   | 0.019439   | 0.019439   |   0.0 |  0.04
Output  | 3.7832e-05 | 3.7832e-05 | 3.7832e-05 |   0.0 |  0.00
Modify  | 0.061849   | 0.061849   | 0.061849   |   0.0 |  0.12
Other   |            | 0.005926   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272092 ave      272092 max      272092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272092
Ave neighs/atom = 136.046
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 = 313.325213232742, Press = 9.05397799439771
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13456.035     -13456.035     -13537.717     -13537.717      316.11552      316.11552      31315.405      31315.405      727.23492      727.23492    
     12000  -13459.711     -13459.711     -13538.68      -13538.68       305.61553      305.61553      31347.827      31347.827     -2322.8992     -2322.8992    
Loop time of 51.7886 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.386 hours/ns, 19.309 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    | 51.701     | 51.701     | 51.701     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019507   | 0.019507   | 0.019507   |   0.0 |  0.04
Output  | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 |   0.0 |  0.00
Modify  | 0.062202   | 0.062202   | 0.062202   |   0.0 |  0.12
Other   |            | 0.005939   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 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:       272092 ave      272092 max      272092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272092
Ave neighs/atom = 136.046
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 = 313.122958676372, Press = -5.07335936914855
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13459.711     -13459.711     -13538.68      -13538.68       305.61553      305.61553      31347.827      31347.827     -2322.8992     -2322.8992    
     13000  -13454.618     -13454.618     -13535.894     -13535.894      314.54759      314.54759      31285.027      31285.027      3486.6755      3486.6755    
Loop time of 51.4482 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.291 hours/ns, 19.437 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    | 51.361     | 51.361     | 51.361     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019341   | 0.019341   | 0.019341   |   0.0 |  0.04
Output  | 3.6679e-05 | 3.6679e-05 | 3.6679e-05 |   0.0 |  0.00
Modify  | 0.061815   | 0.061815   | 0.061815   |   0.0 |  0.12
Other   |            | 0.005909   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 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:       272094 ave      272094 max      272094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272094
Ave neighs/atom = 136.047
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 = 313.021479877795, Press = 6.92319288855213
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13454.618     -13454.618     -13535.894     -13535.894      314.54759      314.54759      31285.027      31285.027      3486.6755      3486.6755    
     14000  -13457.78      -13457.78      -13538.405     -13538.405      312.02896      312.02896      31352.282      31352.282     -2563.5887     -2563.5887    
Loop time of 51.3929 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.681 ns/day, 14.276 hours/ns, 19.458 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    | 51.306     | 51.306     | 51.306     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019396   | 0.019396   | 0.019396   |   0.0 |  0.04
Output  | 5.6547e-05 | 5.6547e-05 | 5.6547e-05 |   0.0 |  0.00
Modify  | 0.061786   | 0.061786   | 0.061786   |   0.0 |  0.12
Other   |            | 0.005926   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272146 ave      272146 max      272146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272146
Ave neighs/atom = 136.073
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31323.8224427748

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0