# 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 3.520013600587845*${_u_distance}
variable latticeconst_converted equal 3.520013600587845*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001360058784
Lattice spacing in x,y,z = 3.5200136 3.5200136 3.5200136
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136)
  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 (35.200136 35.200136 35.200136)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay zbl 0.5 2.0 eam/alloy
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXO6iXLN/NiCo-lammps-2014.alloy Ni
pair_coeff 1 1 zbl 28 28
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.7135521241    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*1*${_u_distance})
variable      V0_metal equal 43614.7135521241/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7135521241*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7135521241 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/SM_445377835613_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/alloy, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17644.958     -17644.958     -17796.49      -17796.49       293.15         293.15         43614.714      43614.714      3710.9855      3710.9855    
      1000  -17481.498     -17481.498     -17634.86      -17634.86       296.68892      296.68892      43869.211      43869.211      2221.3288      2221.3288    
Loop time of 15.7963 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.470 ns/day, 4.388 hours/ns, 63.306 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.567     | 15.567     | 15.567     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04167    | 0.04167    | 0.04167    |   0.0 |  0.26
Output  | 0.00015521 | 0.00015521 | 0.00015521 |   0.0 |  0.00
Modify  | 0.17367    | 0.17367    | 0.17367    |   0.0 |  1.10
Other   |            | 0.01355    |            |       |  0.09

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         448000 ave      448000 max      448000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 448000
Ave neighs/atom = 112
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
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17481.498     -17481.498     -17634.86      -17634.86       296.68892      296.68892      43869.211      43869.211      2221.3288      2221.3288    
      2000  -17493.172     -17493.172     -17635.868     -17635.868      276.05504      276.05504      43878.504      43878.504      1311.904       1311.904     
Loop time of 20.6307 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.28      | 20.28      | 20.28      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072456   | 0.072456   | 0.072456   |   0.0 |  0.35
Output  | 8.6212e-05 | 8.6212e-05 | 8.6212e-05 |   0.0 |  0.00
Modify  | 0.20922    | 0.20922    | 0.20922    |   0.0 |  1.01
Other   |            | 0.06875    |            |       |  0.33

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450636 ave      450636 max      450636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450636
Ave neighs/atom = 112.659
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
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17493.172     -17493.172     -17635.868     -17635.868      276.05504      276.05504      43878.504      43878.504      1311.904       1311.904     
      3000  -17488.953     -17488.953     -17643.231     -17643.231      298.46095      298.46095      43892.852      43892.852      819.66041      819.66041    
Loop time of 16.9572 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.095 ns/day, 4.710 hours/ns, 58.972 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.712     | 16.712     | 16.712     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035309   | 0.035309   | 0.035309   |   0.0 |  0.21
Output  | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 |   0.0 |  0.00
Modify  | 0.17517    | 0.17517    | 0.17517    |   0.0 |  1.03
Other   |            | 0.03502    |            |       |  0.21

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450566 ave      450566 max      450566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450566
Ave neighs/atom = 112.6415
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
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17488.953     -17488.953     -17643.231     -17643.231      298.46095      298.46095      43892.852      43892.852      819.66041      819.66041    
      4000  -17488.654     -17488.654     -17644.862     -17644.862      302.19334      302.19334      43875.17       43875.17       1493.6997      1493.6997    
Loop time of 23.1362 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.734 ns/day, 6.427 hours/ns, 43.222 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.786     | 22.786     | 22.786     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061462   | 0.061462   | 0.061462   |   0.0 |  0.27
Output  | 8.4259e-05 | 8.4259e-05 | 8.4259e-05 |   0.0 |  0.00
Modify  | 0.25059    | 0.25059    | 0.25059    |   0.0 |  1.08
Other   |            | 0.03848    |            |       |  0.17

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450225 ave      450225 max      450225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450225
Ave neighs/atom = 112.55625
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
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17488.654     -17488.654     -17644.862     -17644.862      302.19334      302.19334      43875.17       43875.17       1493.6997      1493.6997    
      5000  -17492.245     -17492.245     -17643.206     -17643.206      292.04578      292.04578      43856.26       43856.26       2043.6394      2043.6394    
Loop time of 19.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.511 ns/day, 5.321 hours/ns, 52.206 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.872     | 18.872     | 18.872     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071312   | 0.071312   | 0.071312   |   0.0 |  0.37
Output  | 3.3753e-05 | 3.3753e-05 | 3.3753e-05 |   0.0 |  0.00
Modify  | 0.17386    | 0.17386    | 0.17386    |   0.0 |  0.91
Other   |            | 0.03736    |            |       |  0.20

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450609 ave      450609 max      450609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450609
Ave neighs/atom = 112.65225
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 = 291.922222517557, Press = -297.203306454128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17492.245     -17492.245     -17643.206     -17643.206      292.04578      292.04578      43856.26       43856.26       2043.6394      2043.6394    
      6000  -17487.369     -17487.369     -17642.79      -17642.79       300.67352      300.67352      43841.31       43841.31       2954.676       2954.676     
Loop time of 20.5282 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.209 ns/day, 5.702 hours/ns, 48.714 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.258     | 20.258     | 20.258     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04231    | 0.04231    | 0.04231    |   0.0 |  0.21
Output  | 4.4965e-05 | 4.4965e-05 | 4.4965e-05 |   0.0 |  0.00
Modify  | 0.21161    | 0.21161    | 0.21161    |   0.0 |  1.03
Other   |            | 0.01628    |            |       |  0.08

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450491 ave      450491 max      450491 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450491
Ave neighs/atom = 112.62275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.760935597941, Press = -38.5926841838278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17487.369     -17487.369     -17642.79      -17642.79       300.67352      300.67352      43841.31       43841.31       2954.676       2954.676     
      7000  -17493.512     -17493.512     -17645.087     -17645.087      293.23245      293.23245      43862.821      43862.821      1693.9449      1693.9449    
Loop time of 13.6028 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.352 ns/day, 3.779 hours/ns, 73.515 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.418     | 13.418     | 13.418     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032299   | 0.032299   | 0.032299   |   0.0 |  0.24
Output  | 7.7556e-05 | 7.7556e-05 | 7.7556e-05 |   0.0 |  0.00
Modify  | 0.136      | 0.136      | 0.136      |   0.0 |  1.00
Other   |            | 0.01635    |            |       |  0.12

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450675 ave      450675 max      450675 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450675
Ave neighs/atom = 112.66875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.034919658557, Press = -22.2702268206469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17493.512     -17493.512     -17645.087     -17645.087      293.23245      293.23245      43862.821      43862.821      1693.9449      1693.9449    
      8000  -17489.613     -17489.613     -17640.157     -17640.157      291.23755      291.23755      43888.785      43888.785      1036.0065      1036.0065    
Loop time of 15.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.684 ns/day, 4.223 hours/ns, 65.785 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.967     | 14.967     | 14.967     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031963   | 0.031963   | 0.031963   |   0.0 |  0.21
Output  | 6.2959e-05 | 6.2959e-05 | 6.2959e-05 |   0.0 |  0.00
Modify  | 0.18515    | 0.18515    | 0.18515    |   0.0 |  1.22
Other   |            | 0.01667    |            |       |  0.11

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450661 ave      450661 max      450661 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450661
Ave neighs/atom = 112.66525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.969924956851, Press = -12.002770716802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17489.613     -17489.613     -17640.157     -17640.157      291.23755      291.23755      43888.785      43888.785      1036.0065      1036.0065    
      9000  -17495.405     -17495.405     -17646.457     -17646.457      292.21999      292.21999      43879.184      43879.184      1052.1332      1052.1332    
Loop time of 13.6326 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.338 ns/day, 3.787 hours/ns, 73.354 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.449     | 13.449     | 13.449     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031449   | 0.031449   | 0.031449   |   0.0 |  0.23
Output  | 3.183e-05  | 3.183e-05  | 3.183e-05  |   0.0 |  0.00
Modify  | 0.13654    | 0.13654    | 0.13654    |   0.0 |  1.00
Other   |            | 0.01553    |            |       |  0.11

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450545 ave      450545 max      450545 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450545
Ave neighs/atom = 112.63625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.660178380726, Press = -8.34670907736377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17495.405     -17495.405     -17646.457     -17646.457      292.21999      292.21999      43879.184      43879.184      1052.1332      1052.1332    
     10000  -17488.55      -17488.55      -17641.516     -17641.516      295.92323      295.92323      43892.169      43892.169      884.93857      884.93857    
Loop time of 13.7176 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.298 ns/day, 3.810 hours/ns, 72.899 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.536     | 13.536     | 13.536     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031052   | 0.031052   | 0.031052   |   0.0 |  0.23
Output  | 4.9914e-05 | 4.9914e-05 | 4.9914e-05 |   0.0 |  0.00
Modify  | 0.13719    | 0.13719    | 0.13719    |   0.0 |  1.00
Other   |            | 0.01367    |            |       |  0.10

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450376 ave      450376 max      450376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450376
Ave neighs/atom = 112.594
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.613618207708, Press = -8.33156744171306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17488.55      -17488.55      -17641.516     -17641.516      295.92323      295.92323      43892.169      43892.169      884.93857      884.93857    
     11000  -17491.329     -17491.329     -17641.356     -17641.356      290.2373       290.2373       43885.725      43885.725      1007.5154      1007.5154    
Loop time of 14.5641 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.932 ns/day, 4.046 hours/ns, 68.662 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.351     | 14.351     | 14.351     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042967   | 0.042967   | 0.042967   |   0.0 |  0.30
Output  | 6.2017e-05 | 6.2017e-05 | 6.2017e-05 |   0.0 |  0.00
Modify  | 0.14235    | 0.14235    | 0.14235    |   0.0 |  0.98
Other   |            | 0.02823    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450477 ave      450477 max      450477 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450477
Ave neighs/atom = 112.61925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.9397916379, Press = -15.2157275848903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17491.329     -17491.329     -17641.356     -17641.356      290.2373       290.2373       43885.725      43885.725      1007.5154      1007.5154    
     12000  -17483.042     -17483.042     -17638.746     -17638.746      301.22052      301.22052      43901.609      43901.609      722.68826      722.68826    
Loop time of 14.3752 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.010 ns/day, 3.993 hours/ns, 69.564 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.186     | 14.186     | 14.186     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033496   | 0.033496   | 0.033496   |   0.0 |  0.23
Output  | 4.8551e-05 | 4.8551e-05 | 4.8551e-05 |   0.0 |  0.00
Modify  | 0.1381     | 0.1381     | 0.1381     |   0.0 |  0.96
Other   |            | 0.01716    |            |       |  0.12

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450401 ave      450401 max      450401 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450401
Ave neighs/atom = 112.60025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.126190586458, Press = -14.5182820134689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17483.042     -17483.042     -17638.746     -17638.746      301.22052      301.22052      43901.609      43901.609      722.68826      722.68826    
     13000  -17489.426     -17489.426     -17640.024     -17640.024      291.34218      291.34218      43909.768      43909.768      235.72207      235.72207    
Loop time of 14.3446 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.023 ns/day, 3.985 hours/ns, 69.712 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.141     | 14.141     | 14.141     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039072   | 0.039072   | 0.039072   |   0.0 |  0.27
Output  | 5.6607e-05 | 5.6607e-05 | 5.6607e-05 |   0.0 |  0.00
Modify  | 0.14064    | 0.14064    | 0.14064    |   0.0 |  0.98
Other   |            | 0.02373    |            |       |  0.17

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450394 ave      450394 max      450394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450394
Ave neighs/atom = 112.5985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.190710044115, Press = -9.10552187887768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17489.426     -17489.426     -17640.024     -17640.024      291.34218      291.34218      43909.768      43909.768      235.72207      235.72207    
     14000  -17495.21      -17495.21      -17647.328     -17647.328      294.28405      294.28405      43913.623      43913.623     -327.76905     -327.76905    
Loop time of 14.5926 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.921 ns/day, 4.054 hours/ns, 68.528 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.376     | 14.376     | 14.376     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042382   | 0.042382   | 0.042382   |   0.0 |  0.29
Output  | 3.9634e-05 | 3.9634e-05 | 3.9634e-05 |   0.0 |  0.00
Modify  | 0.14314    | 0.14314    | 0.14314    |   0.0 |  0.98
Other   |            | 0.03076    |            |       |  0.21

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450299 ave      450299 max      450299 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450299
Ave neighs/atom = 112.57475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.092906056623, Press = -7.15473763762626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17495.21      -17495.21      -17647.328     -17647.328      294.28405      294.28405      43913.623      43913.623     -327.76905     -327.76905    
     15000  -17488.31      -17488.31      -17641.057     -17641.057      295.50042      295.50042      43926.325      43926.325     -375.85956     -375.85956    
Loop time of 14.5474 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.939 ns/day, 4.041 hours/ns, 68.741 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.347     | 14.347     | 14.347     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037414   | 0.037414   | 0.037414   |   0.0 |  0.26
Output  | 6.0023e-05 | 6.0023e-05 | 6.0023e-05 |   0.0 |  0.00
Modify  | 0.14081    | 0.14081    | 0.14081    |   0.0 |  0.97
Other   |            | 0.02214    |            |       |  0.15

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450016 ave      450016 max      450016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450016
Ave neighs/atom = 112.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.990123862256, Press = -5.50611186553608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17488.31      -17488.31      -17641.057     -17641.057      295.50042      295.50042      43926.325      43926.325     -375.85956     -375.85956    
     16000  -17490.883     -17490.883     -17643.081     -17643.081      294.4366       294.4366       43932.886      43932.886     -824.56217     -824.56217    
Loop time of 14.8076 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.835 ns/day, 4.113 hours/ns, 67.533 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.608     | 14.608     | 14.608     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037401   | 0.037401   | 0.037401   |   0.0 |  0.25
Output  | 3.9544e-05 | 3.9544e-05 | 3.9544e-05 |   0.0 |  0.00
Modify  | 0.13958    | 0.13958    | 0.13958    |   0.0 |  0.94
Other   |            | 0.02223    |            |       |  0.15

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450297 ave      450297 max      450297 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450297
Ave neighs/atom = 112.57425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.065662286606, Press = -5.09132131352894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17490.883     -17490.883     -17643.081     -17643.081      294.4366       294.4366       43932.886      43932.886     -824.56217     -824.56217    
     17000  -17486.774     -17486.774     -17639.373     -17639.373      295.21426      295.21426      43942.353      43942.353     -923.11057     -923.11057    
Loop time of 14.7205 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.869 ns/day, 4.089 hours/ns, 67.932 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.507     | 14.507     | 14.507     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042928   | 0.042928   | 0.042928   |   0.0 |  0.29
Output  | 0.00013369 | 0.00013369 | 0.00013369 |   0.0 |  0.00
Modify  | 0.14319    | 0.14319    | 0.14319    |   0.0 |  0.97
Other   |            | 0.0276     |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450133 ave      450133 max      450133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450133
Ave neighs/atom = 112.53325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.126226560113, Press = -4.31512131286944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17486.774     -17486.774     -17639.373     -17639.373      295.21426      295.21426      43942.353      43942.353     -923.11057     -923.11057    
     18000  -17491.819     -17491.819     -17644.275     -17644.275      294.93697      294.93697      43960.765      43960.765     -1975.178      -1975.178     
Loop time of 14.8666 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.812 ns/day, 4.130 hours/ns, 67.265 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.65      | 14.65      | 14.65      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044064   | 0.044064   | 0.044064   |   0.0 |  0.30
Output  | 0.00014173 | 0.00014173 | 0.00014173 |   0.0 |  0.00
Modify  | 0.14338    | 0.14338    | 0.14338    |   0.0 |  0.96
Other   |            | 0.02882    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450177 ave      450177 max      450177 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450177
Ave neighs/atom = 112.54425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.157874182093, Press = -3.8144939821873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17491.819     -17491.819     -17644.275     -17644.275      294.93697      294.93697      43960.765      43960.765     -1975.178      -1975.178     
     19000  -17486.531     -17486.531     -17638.642     -17638.642      294.26921      294.26921      43980.618      43980.618     -2428.6675     -2428.6675    
Loop time of 14.7163 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.871 ns/day, 4.088 hours/ns, 67.952 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.522     | 14.522     | 14.522     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036004   | 0.036004   | 0.036004   |   0.0 |  0.24
Output  | 8.492e-05  | 8.492e-05  | 8.492e-05  |   0.0 |  0.00
Modify  | 0.13907    | 0.13907    | 0.13907    |   0.0 |  0.95
Other   |            | 0.01917    |            |       |  0.13

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449994 ave      449994 max      449994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449994
Ave neighs/atom = 112.4985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.325764607626, Press = -3.53811306594093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17486.531     -17486.531     -17638.642     -17638.642      294.26921      294.26921      43980.618      43980.618     -2428.6675     -2428.6675    
     20000  -17490.282     -17490.282     -17643.416     -17643.416      296.24832      296.24832      43963.963      43963.963     -1931.4036     -1931.4036    
Loop time of 14.7285 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.866 ns/day, 4.091 hours/ns, 67.896 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.525     | 14.525     | 14.525     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039179   | 0.039179   | 0.039179   |   0.0 |  0.27
Output  | 4.4504e-05 | 4.4504e-05 | 4.4504e-05 |   0.0 |  0.00
Modify  | 0.14054    | 0.14054    | 0.14054    |   0.0 |  0.95
Other   |            | 0.02341    |            |       |  0.16

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450046 ave      450046 max      450046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450046
Ave neighs/atom = 112.5115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.353489630323, Press = -2.19915037062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17490.282     -17490.282     -17643.416     -17643.416      296.24832      296.24832      43963.963      43963.963     -1931.4036     -1931.4036    
     21000  -17489.085     -17489.085     -17642.123     -17642.123      296.06306      296.06306      43943.347      43943.347     -1041.7688     -1041.7688    
Loop time of 14.6913 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.881 ns/day, 4.081 hours/ns, 68.068 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.507     | 14.507     | 14.507     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032785   | 0.032785   | 0.032785   |   0.0 |  0.22
Output  | 5.322e-05  | 5.322e-05  | 5.322e-05  |   0.0 |  0.00
Modify  | 0.13755    | 0.13755    | 0.13755    |   0.0 |  0.94
Other   |            | 0.0136     |            |       |  0.09

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450025 ave      450025 max      450025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450025
Ave neighs/atom = 112.50625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.458183579328, Press = -1.7930708561542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17489.085     -17489.085     -17642.123     -17642.123      296.06306      296.06306      43943.347      43943.347     -1041.7688     -1041.7688    
     22000  -17487.441     -17487.441     -17639.822     -17639.822      294.79082      294.79082      43935.346      43935.346     -666.3729      -666.3729     
Loop time of 14.6332 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.904 ns/day, 4.065 hours/ns, 68.338 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.438     | 14.438     | 14.438     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035951   | 0.035951   | 0.035951   |   0.0 |  0.25
Output  | 4.8742e-05 | 4.8742e-05 | 4.8742e-05 |   0.0 |  0.00
Modify  | 0.13932    | 0.13932    | 0.13932    |   0.0 |  0.95
Other   |            | 0.01956    |            |       |  0.13

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450148 ave      450148 max      450148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450148
Ave neighs/atom = 112.537
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.439398228454, Press = -0.775469468713851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17487.441     -17487.441     -17639.822     -17639.822      294.79082      294.79082      43935.346      43935.346     -666.3729      -666.3729     
     23000  -17493.553     -17493.553     -17644.288     -17644.288      291.60713      291.60713      43936.455      43936.455     -959.20494     -959.20494    
Loop time of 14.6654 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.891 ns/day, 4.074 hours/ns, 68.188 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.474     | 14.474     | 14.474     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034749   | 0.034749   | 0.034749   |   0.0 |  0.24
Output  | 5.6436e-05 | 5.6436e-05 | 5.6436e-05 |   0.0 |  0.00
Modify  | 0.13908    | 0.13908    | 0.13908    |   0.0 |  0.95
Other   |            | 0.01772    |            |       |  0.12

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450289 ave      450289 max      450289 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450289
Ave neighs/atom = 112.57225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.327594522314, Press = -1.12761346697743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17493.553     -17493.553     -17644.288     -17644.288      291.60713      291.60713      43936.455      43936.455     -959.20494     -959.20494    
     24000  -17490.033     -17490.033     -17641.291     -17641.291      292.62024      292.62024      43981.268      43981.268     -2594.6353     -2594.6353    
Loop time of 14.6829 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.884 ns/day, 4.079 hours/ns, 68.106 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.478     | 14.478     | 14.478     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039779   | 0.039779   | 0.039779   |   0.0 |  0.27
Output  | 4.8983e-05 | 4.8983e-05 | 4.8983e-05 |   0.0 |  0.00
Modify  | 0.14135    | 0.14135    | 0.14135    |   0.0 |  0.96
Other   |            | 0.02352    |            |       |  0.16

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         450069 ave      450069 max      450069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450069
Ave neighs/atom = 112.51725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.296512595753, Press = -0.977733625531113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17490.033     -17490.033     -17641.291     -17641.291      292.62024      292.62024      43981.268      43981.268     -2594.6353     -2594.6353    
     25000  -17494.335     -17494.335     -17645.508     -17645.508      292.45456      292.45456      43983.536      43983.536     -2975.2702     -2975.2702    
Loop time of 14.7528 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.857 ns/day, 4.098 hours/ns, 67.784 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.529     | 14.529     | 14.529     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046497   | 0.046497   | 0.046497   |   0.0 |  0.32
Output  | 3.8463e-05 | 3.8463e-05 | 3.8463e-05 |   0.0 |  0.00
Modify  | 0.14502    | 0.14502    | 0.14502    |   0.0 |  0.98
Other   |            | 0.03253    |            |       |  0.22

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449965 ave      449965 max      449965 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449965
Ave neighs/atom = 112.49125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.173904036572, Press = -0.359152585602746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.13 | 7.13 | 7.13 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17494.335     -17494.335     -17645.508     -17645.508      292.45456      292.45456      43983.536      43983.536     -2975.2702     -2975.2702    
     26000  -17492.407     -17492.407     -17643.467     -17643.467      292.23588      292.23588      43950.976      43950.976     -1578.0109     -1578.0109    
Loop time of 14.7831 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.845 ns/day, 4.106 hours/ns, 67.645 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.567     | 14.567     | 14.567     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043337   | 0.043337   | 0.043337   |   0.0 |  0.29
Output  | 4.766e-05  | 4.766e-05  | 4.766e-05  |   0.0 |  0.00
Modify  | 0.14347    | 0.14347    | 0.14347    |   0.0 |  0.97
Other   |            | 0.02876    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449965 ave      449965 max      449965 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449965
Ave neighs/atom = 112.49125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43914.2692992858

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0