# 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-XXXXXXrEUwSF/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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/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  -17655.296     -17655.296     -17796.49      -17796.49       273.15         273.15         43614.714      43614.714      3457.8039      3457.8039    
      1000  -17503.397     -17503.397     -17645.489     -17645.489      274.88789      274.88789      43886.909      43886.909      637.01469      637.01469    
Loop time of 14.9025 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.798 ns/day, 4.140 hours/ns, 67.103 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.675     | 14.675     | 14.675     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031085   | 0.031085   | 0.031085   |   0.0 |  0.21
Output  | 0.00013381 | 0.00013381 | 0.00013381 |   0.0 |  0.00
Modify  | 0.17368    | 0.17368    | 0.17368    |   0.0 |  1.17
Other   |            | 0.02292    |            |       |  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:         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  -17503.397     -17503.397     -17645.489     -17645.489      274.88789      274.88789      43886.909      43886.909      637.01469      637.01469    
      2000  -17513.961     -17513.961     -17647.069     -17647.069      257.5056       257.5056       43921.756      43921.756     -1248.9712     -1248.9712    
Loop time of 14.1747 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.095 ns/day, 3.937 hours/ns, 70.548 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.002     | 14.002     | 14.002     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030965   | 0.030965   | 0.030965   |   0.0 |  0.22
Output  | 5.9322e-05 | 5.9322e-05 | 5.9322e-05 |   0.0 |  0.00
Modify  | 0.12843    | 0.12843    | 0.12843    |   0.0 |  0.91
Other   |            | 0.01287    |            |       |  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:         450309 ave      450309 max      450309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450309
Ave neighs/atom = 112.57725
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  -17513.961     -17513.961     -17647.069     -17647.069      257.5056       257.5056       43921.756      43921.756     -1248.9712     -1248.9712    
      3000  -17510.484     -17510.484     -17655.046     -17655.046      279.66508      279.66508      43918.202      43918.202     -1108.5125     -1108.5125    
Loop time of 13.6995 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.307 ns/day, 3.805 hours/ns, 72.995 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    | 13.529     | 13.529     | 13.529     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030625   | 0.030625   | 0.030625   |   0.0 |  0.22
Output  | 5.7498e-05 | 5.7498e-05 | 5.7498e-05 |   0.0 |  0.00
Modify  | 0.12731    | 0.12731    | 0.12731    |   0.0 |  0.93
Other   |            | 0.01257    |            |       |  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:         450150 ave      450150 max      450150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450150
Ave neighs/atom = 112.5375
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  -17510.484     -17510.484     -17655.046     -17655.046      279.66508      279.66508      43918.202      43918.202     -1108.5125     -1108.5125    
      4000  -17509.857     -17509.857     -17653.2       -17653.2        277.30685      277.30685      43878.974      43878.974      600.54594      600.54594    
Loop time of 16.1797 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.340 ns/day, 4.494 hours/ns, 61.806 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.931     | 15.931     | 15.931     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043559   | 0.043559   | 0.043559   |   0.0 |  0.27
Output  | 7.3929e-05 | 7.3929e-05 | 7.3929e-05 |   0.0 |  0.00
Modify  | 0.1796     | 0.1796     | 0.1796     |   0.0 |  1.11
Other   |            | 0.02561    |            |       |  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:         449864 ave      449864 max      449864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449864
Ave neighs/atom = 112.466
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  -17509.857     -17509.857     -17653.2       -17653.2        277.30685      277.30685      43878.974      43878.974      600.54594      600.54594    
      5000  -17513.449     -17513.449     -17653.981     -17653.981      271.86898      271.86898      43885.587      43885.587      6.1812761      6.1812761    
Loop time of 15.2535 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.664 ns/day, 4.237 hours/ns, 65.559 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.084     | 15.084     | 15.084     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030048   | 0.030048   | 0.030048   |   0.0 |  0.20
Output  | 4.5746e-05 | 4.5746e-05 | 4.5746e-05 |   0.0 |  0.00
Modify  | 0.12694    | 0.12694    | 0.12694    |   0.0 |  0.83
Other   |            | 0.01246    |            |       |  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:         450381 ave      450381 max      450381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450381
Ave neighs/atom = 112.59525
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 = 271.617798287518, Press = 390.18441327083
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  -17513.449     -17513.449     -17653.981     -17653.981      271.86898      271.86898      43885.587      43885.587      6.1812761      6.1812761    
      6000  -17508.747     -17508.747     -17651.652     -17651.652      276.45907      276.45907      43932.27       43932.27      -1526.6593     -1526.6593    
Loop time of 14.2872 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.047 ns/day, 3.969 hours/ns, 69.993 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.107     | 14.107     | 14.107     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029624   | 0.029624   | 0.029624   |   0.0 |  0.21
Output  | 3.183e-05  | 3.183e-05  | 3.183e-05  |   0.0 |  0.00
Modify  | 0.13797    | 0.13797    | 0.13797    |   0.0 |  0.97
Other   |            | 0.01224    |            |       |  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:         450147 ave      450147 max      450147 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450147
Ave neighs/atom = 112.53675
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 = 272.792148819396, Press = 33.8196548997188
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  -17508.747     -17508.747     -17651.652     -17651.652      276.45907      276.45907      43932.27       43932.27      -1526.6593     -1526.6593    
      7000  -17514.438     -17514.438     -17654.856     -17654.856      271.64899      271.64899      43932.811      43932.811     -1898.072      -1898.072     
Loop time of 16.3602 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.281 ns/day, 4.544 hours/ns, 61.124 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.178     | 16.178     | 16.178     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029854   | 0.029854   | 0.029854   |   0.0 |  0.18
Output  | 4.1298e-05 | 4.1298e-05 | 4.1298e-05 |   0.0 |  0.00
Modify  | 0.13998    | 0.13998    | 0.13998    |   0.0 |  0.86
Other   |            | 0.0124     |            |       |  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:         450105 ave      450105 max      450105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450105
Ave neighs/atom = 112.52625
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 = 273.019099388853, Press = -12.1198971244388
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  -17514.438     -17514.438     -17654.856     -17654.856      271.64899      271.64899      43932.811      43932.811     -1898.072      -1898.072     
      8000  -17510.794     -17510.794     -17651.488     -17651.488      272.18255      272.18255      43872.118      43872.118      833.53678      833.53678    
Loop time of 16.8123 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.139 ns/day, 4.670 hours/ns, 59.480 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.59      | 16.59      | 16.59      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030046   | 0.030046   | 0.030046   |   0.0 |  0.18
Output  | 3.2682e-05 | 3.2682e-05 | 3.2682e-05 |   0.0 |  0.00
Modify  | 0.16918    | 0.16918    | 0.16918    |   0.0 |  1.01
Other   |            | 0.02283    |            |       |  0.14

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:         450111 ave      450111 max      450111 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450111
Ave neighs/atom = 112.52775
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 = 272.979468908317, Press = -5.86924492132689
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  -17510.794     -17510.794     -17651.488     -17651.488      272.18255      272.18255      43872.118      43872.118      833.53678      833.53678    
      9000  -17515.934     -17515.934     -17656.272     -17656.272      271.4929       271.4929       43857.292      43857.292      1132.9852      1132.9852    
Loop time of 14.8428 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.821 ns/day, 4.123 hours/ns, 67.373 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.657     | 14.657     | 14.657     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040919   | 0.040919   | 0.040919   |   0.0 |  0.28
Output  | 5.1127e-05 | 5.1127e-05 | 5.1127e-05 |   0.0 |  0.00
Modify  | 0.13205    | 0.13205    | 0.13205    |   0.0 |  0.89
Other   |            | 0.01277    |            |       |  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:         450364 ave      450364 max      450364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450364
Ave neighs/atom = 112.591
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 = 272.702074711784, Press = 7.57527001266826
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  -17515.934     -17515.934     -17656.272     -17656.272      271.4929       271.4929       43857.292      43857.292      1132.9852      1132.9852    
     10000  -17508.967     -17508.967     -17651.812     -17651.812      276.34289      276.34289      43893.113      43893.113     -52.888298     -52.888298    
Loop time of 13.7144 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.300 ns/day, 3.810 hours/ns, 72.916 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    | 13.538     | 13.538     | 13.538     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030627   | 0.030627   | 0.030627   |   0.0 |  0.22
Output  | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 |   0.0 |  0.00
Modify  | 0.13263    | 0.13263    | 0.13263    |   0.0 |  0.97
Other   |            | 0.01277    |            |       |  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:         450257 ave      450257 max      450257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450257
Ave neighs/atom = 112.56425
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 = 272.581997689693, Press = 5.38870361507147
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  -17508.967     -17508.967     -17651.812     -17651.812      276.34289      276.34289      43893.113      43893.113     -52.888298     -52.888298    
     11000  -17513.923     -17513.923     -17653.229     -17653.229      269.49626      269.49626      43888.599      43888.599     -10.475847     -10.475847    
Loop time of 13.6297 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.339 ns/day, 3.786 hours/ns, 73.369 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    | 13.455     | 13.455     | 13.455     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030664   | 0.030664   | 0.030664   |   0.0 |  0.22
Output  | 3.145e-05  | 3.145e-05  | 3.145e-05  |   0.0 |  0.00
Modify  | 0.13124    | 0.13124    | 0.13124    |   0.0 |  0.96
Other   |            | 0.01254    |            |       |  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:         450272 ave      450272 max      450272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450272
Ave neighs/atom = 112.568
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 = 272.61212280518, Press = 1.75211557406711
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  -17513.923     -17513.923     -17653.229     -17653.229      269.49626      269.49626      43888.599      43888.599     -10.475847     -10.475847    
     12000  -17510.053     -17510.053     -17655.257     -17655.257      280.90818      280.90818      43883.446      43883.446      214.93855      214.93855    
Loop time of 14.1806 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.093 ns/day, 3.939 hours/ns, 70.519 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.99      | 13.99      | 13.99      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031004   | 0.031004   | 0.031004   |   0.0 |  0.22
Output  | 5.2188e-05 | 5.2188e-05 | 5.2188e-05 |   0.0 |  0.00
Modify  | 0.14673    | 0.14673    | 0.14673    |   0.0 |  1.03
Other   |            | 0.01283    |            |       |  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:         450072 ave      450072 max      450072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450072
Ave neighs/atom = 112.518
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 = 272.66655960007, Press = 2.68570853731322
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  -17510.053     -17510.053     -17655.257     -17655.257      280.90818      280.90818      43883.446      43883.446      214.93855      214.93855    
     13000  -17511.883     -17511.883     -17653.917     -17653.917      274.77303      274.77303      43883.093      43883.093      408.40399      408.40399    
Loop time of 14.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.000 ns/day, 4.000 hours/ns, 69.440 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    | 14.221     | 14.221     | 14.221     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032443   | 0.032443   | 0.032443   |   0.0 |  0.23
Output  | 3.3513e-05 | 3.3513e-05 | 3.3513e-05 |   0.0 |  0.00
Modify  | 0.13507    | 0.13507    | 0.13507    |   0.0 |  0.94
Other   |            | 0.0128     |            |       |  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:         450128 ave      450128 max      450128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450128
Ave neighs/atom = 112.532
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 = 272.647095254993, Press = 4.50054301019803
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  -17511.883     -17511.883     -17653.917     -17653.917      274.77303      274.77303      43883.093      43883.093      408.40399      408.40399    
     14000  -17508.149     -17508.149     -17654.813     -17654.813      283.73263      283.73263      43921.83       43921.83      -1127.4357     -1127.4357    
Loop time of 14.3676 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.014 ns/day, 3.991 hours/ns, 69.601 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    | 14.188     | 14.188     | 14.188     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032125   | 0.032125   | 0.032125   |   0.0 |  0.22
Output  | 4.5485e-05 | 4.5485e-05 | 4.5485e-05 |   0.0 |  0.00
Modify  | 0.13481    | 0.13481    | 0.13481    |   0.0 |  0.94
Other   |            | 0.01314    |            |       |  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:         450051 ave      450051 max      450051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450051
Ave neighs/atom = 112.51275
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 = 272.851107527598, Press = 2.8037918733942
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  -17508.149     -17508.149     -17654.813     -17654.813      283.73263      283.73263      43921.83       43921.83      -1127.4357     -1127.4357    
     15000  -17514.365     -17514.365     -17656.123     -17656.123      274.23964      274.23964      43920.868      43920.868     -1312.3514     -1312.3514    
Loop time of 16.9404 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.100 ns/day, 4.706 hours/ns, 59.031 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    | 16.717     | 16.717     | 16.717     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031748   | 0.031748   | 0.031748   |   0.0 |  0.19
Output  | 5.341e-05  | 5.341e-05  | 5.341e-05  |   0.0 |  0.00
Modify  | 0.17815    | 0.17815    | 0.17815    |   0.0 |  1.05
Other   |            | 0.01317    |            |       |  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:         449905 ave      449905 max      449905 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449905
Ave neighs/atom = 112.47625
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 = 272.824519933106, Press = -1.61709541748896
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  -17514.365     -17514.365     -17656.123     -17656.123      274.23964      274.23964      43920.868      43920.868     -1312.3514     -1312.3514    
     16000  -17509.797     -17509.797     -17651.097     -17651.097      273.35564      273.35564      43867.997      43867.997      1044.7854      1044.7854    
Loop time of 14.2489 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.064 ns/day, 3.958 hours/ns, 70.181 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    | 14.068     | 14.068     | 14.068     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031715   | 0.031715   | 0.031715   |   0.0 |  0.22
Output  | 3.5948e-05 | 3.5948e-05 | 3.5948e-05 |   0.0 |  0.00
Modify  | 0.13572    | 0.13572    | 0.13572    |   0.0 |  0.95
Other   |            | 0.01303    |            |       |  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:         449870 ave      449870 max      449870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449870
Ave neighs/atom = 112.4675
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 = 272.850265295853, Press = -3.55193036292921
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  -17509.797     -17509.797     -17651.097     -17651.097      273.35564      273.35564      43867.997      43867.997      1044.7854      1044.7854    
     17000  -17510.865     -17510.865     -17654.972     -17654.972      278.78644      278.78644      43835.975      43835.975      2161.178       2161.178     
Loop time of 14.6252 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.908 ns/day, 4.063 hours/ns, 68.375 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    | 14.444     | 14.444     | 14.444     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032621   | 0.032621   | 0.032621   |   0.0 |  0.22
Output  | 3.5507e-05 | 3.5507e-05 | 3.5507e-05 |   0.0 |  0.00
Modify  | 0.13603    | 0.13603    | 0.13603    |   0.0 |  0.93
Other   |            | 0.01286    |            |       |  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:         450241 ave      450241 max      450241 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450241
Ave neighs/atom = 112.56025
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 = 272.851883138408, Press = 2.56936519895658
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  -17510.865     -17510.865     -17654.972     -17654.972      278.78644      278.78644      43835.975      43835.975      2161.178       2161.178     
     18000  -17512.309     -17512.309     -17652.159     -17652.159      270.54943      270.54943      43884.313      43884.313      301.89836      301.89836    
Loop time of 14.5832 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.925 ns/day, 4.051 hours/ns, 68.572 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    | 14.402     | 14.402     | 14.402     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032542   | 0.032542   | 0.032542   |   0.0 |  0.22
Output  | 6.8709e-05 | 6.8709e-05 | 6.8709e-05 |   0.0 |  0.00
Modify  | 0.1359     | 0.1359     | 0.1359     |   0.0 |  0.93
Other   |            | 0.01291    |            |       |  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:         450243 ave      450243 max      450243 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450243
Ave neighs/atom = 112.56075
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 = 272.896698668717, Press = 2.85668479412312
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  -17512.309     -17512.309     -17652.159     -17652.159      270.54943      270.54943      43884.313      43884.313      301.89836      301.89836    
     19000  -17512.28      -17512.28      -17652.233     -17652.233      270.74879      270.74879      43899.963      43899.963     -320.27447     -320.27447    
Loop time of 14.6908 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.881 ns/day, 4.081 hours/ns, 68.070 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    | 14.509     | 14.509     | 14.509     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032643   | 0.032643   | 0.032643   |   0.0 |  0.22
Output  | 4.764e-05  | 4.764e-05  | 4.764e-05  |   0.0 |  0.00
Modify  | 0.13592    | 0.13592    | 0.13592    |   0.0 |  0.93
Other   |            | 0.01287    |            |       |  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:         450086 ave      450086 max      450086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450086
Ave neighs/atom = 112.5215
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 = 272.789698127617, Press = 1.68382533544706
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  -17512.28      -17512.28      -17652.233     -17652.233      270.74879      270.74879      43899.963      43899.963     -320.27447     -320.27447    
     20000  -17510.473     -17510.473     -17652.916     -17652.916      275.56593      275.56593      43901.966      43901.966     -347.35521     -347.35521    
Loop time of 14.6808 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.885 ns/day, 4.078 hours/ns, 68.116 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    | 14.5       | 14.5       | 14.5       |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032854   | 0.032854   | 0.032854   |   0.0 |  0.22
Output  | 3.2922e-05 | 3.2922e-05 | 3.2922e-05 |   0.0 |  0.00
Modify  | 0.13545    | 0.13545    | 0.13545    |   0.0 |  0.92
Other   |            | 0.01285    |            |       |  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:         450132 ave      450132 max      450132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450132
Ave neighs/atom = 112.533
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 = 272.835497499903, Press = 0.84415482113204
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  -17510.473     -17510.473     -17652.916     -17652.916      275.56593      275.56593      43901.966      43901.966     -347.35521     -347.35521    
     21000  -17514         -17514         -17653.039     -17653.039      268.97984      268.97984      43893.626      43893.626     -64.576571     -64.576571    
Loop time of 14.6665 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.891 ns/day, 4.074 hours/ns, 68.183 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    | 14.485     | 14.485     | 14.485     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032648   | 0.032648   | 0.032648   |   0.0 |  0.22
Output  | 3.5126e-05 | 3.5126e-05 | 3.5126e-05 |   0.0 |  0.00
Modify  | 0.13616    | 0.13616    | 0.13616    |   0.0 |  0.93
Other   |            | 0.01295    |            |       |  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:         450064 ave      450064 max      450064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450064
Ave neighs/atom = 112.516
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 = 272.846476236445, Press = 0.122652838138146
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  -17514         -17514         -17653.039     -17653.039      268.97984      268.97984      43893.626      43893.626     -64.576571     -64.576571    
     22000  -17504.166     -17504.166     -17648.854     -17648.854      279.9077       279.9077       43898.723      43898.723      105.14463      105.14463    
Loop time of 14.7357 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.863 ns/day, 4.093 hours/ns, 67.862 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    | 14.554     | 14.554     | 14.554     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03278    | 0.03278    | 0.03278    |   0.0 |  0.22
Output  | 4.8612e-05 | 4.8612e-05 | 4.8612e-05 |   0.0 |  0.00
Modify  | 0.13624    | 0.13624    | 0.13624    |   0.0 |  0.92
Other   |            | 0.01296    |            |       |  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:         450071 ave      450071 max      450071 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450071
Ave neighs/atom = 112.51775
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 = 272.932962850704, Press = -0.340351440886154
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  -17504.166     -17504.166     -17648.854     -17648.854      279.9077       279.9077       43898.723      43898.723      105.14463      105.14463    
     23000  -17512.355     -17512.355     -17654.079     -17654.079      274.17527      274.17527      43852.476      43852.476      1518.2346      1518.2346    
Loop time of 14.6883 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.882 ns/day, 4.080 hours/ns, 68.081 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    | 14.506     | 14.506     | 14.506     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032786   | 0.032786   | 0.032786   |   0.0 |  0.22
Output  | 7.7165e-05 | 7.7165e-05 | 7.7165e-05 |   0.0 |  0.00
Modify  | 0.13644    | 0.13644    | 0.13644    |   0.0 |  0.93
Other   |            | 0.01309    |            |       |  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:         450192 ave      450192 max      450192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450192
Ave neighs/atom = 112.548
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43892.264427361

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0