# 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-XXXXXXXZLlL1/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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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  -17624.281     -17624.281     -17796.49      -17796.49       333.15         333.15         43614.714      43614.714      4217.3486      4217.3486    
      1000  -17437.635     -17437.635     -17612.881     -17612.881      339.02486      339.02486      44028.583      44028.583     -2239.1596     -2239.1596    
Loop time of 13.7469 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.285 ns/day, 3.819 hours/ns, 72.744 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    | 13.56      | 13.56      | 13.56      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031384   | 0.031384   | 0.031384   |   0.0 |  0.23
Output  | 0.00011876 | 0.00011876 | 0.00011876 |   0.0 |  0.00
Modify  | 0.14196    | 0.14196    | 0.14196    |   0.0 |  1.03
Other   |            | 0.0132     |            |       |  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:         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  -17437.635     -17437.635     -17612.881     -17612.881      339.02486      339.02486      44028.583      44028.583     -2239.1596     -2239.1596    
      2000  -17451.549     -17451.549     -17614.078     -17614.078      314.42426      314.42426      43938.318      43938.318      649.63616      649.63616    
Loop time of 16.0953 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.368 ns/day, 4.471 hours/ns, 62.130 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.88      | 15.88      | 15.88      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041434   | 0.041434   | 0.041434   |   0.0 |  0.26
Output  | 5.3881e-05 | 5.3881e-05 | 5.3881e-05 |   0.0 |  0.00
Modify  | 0.16037    | 0.16037    | 0.16037    |   0.0 |  1.00
Other   |            | 0.01311    |            |       |  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:         450330 ave      450330 max      450330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450330
Ave neighs/atom = 112.5825
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  -17451.549     -17451.549     -17614.078     -17614.078      314.42426      314.42426      43938.318      43938.318      649.63616      649.63616    
      3000  -17445.811     -17445.811     -17619.117     -17619.117      335.27248      335.27248      43946.66       43946.66       553.54635      553.54635    
Loop time of 13.7945 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.263 ns/day, 3.832 hours/ns, 72.493 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    | 13.624     | 13.624     | 13.624     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030519   | 0.030519   | 0.030519   |   0.0 |  0.22
Output  | 5.2319e-05 | 5.2319e-05 | 5.2319e-05 |   0.0 |  0.00
Modify  | 0.12732    | 0.12732    | 0.12732    |   0.0 |  0.92
Other   |            | 0.0127     |            |       |  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:         450714 ave      450714 max      450714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450714
Ave neighs/atom = 112.6785
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  -17445.811     -17445.811     -17619.117     -17619.117      335.27248      335.27248      43946.66       43946.66       553.54635      553.54635    
      4000  -17446.353     -17446.353     -17623.522     -17623.522      342.74615      342.74615      43978.487      43978.487     -944.91938     -944.91938    
Loop time of 20.4907 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.217 ns/day, 5.692 hours/ns, 48.803 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.24      | 20.24      | 20.24      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05202    | 0.05202    | 0.05202    |   0.0 |  0.25
Output  | 6.5874e-05 | 6.5874e-05 | 6.5874e-05 |   0.0 |  0.00
Modify  | 0.1862     | 0.1862     | 0.1862     |   0.0 |  0.91
Other   |            | 0.01292    |            |       |  0.06

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:         450435 ave      450435 max      450435 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450435
Ave neighs/atom = 112.60875
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  -17446.353     -17446.353     -17623.522     -17623.522      342.74615      342.74615      43978.487      43978.487     -944.91938     -944.91938    
      5000  -17449.869     -17449.869     -17620.246     -17620.246      329.60678      329.60678      43924.97       43924.97       1146.5898      1146.5898    
Loop time of 18.6208 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.640 ns/day, 5.172 hours/ns, 53.703 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.399     | 18.399     | 18.399     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039888   | 0.039888   | 0.039888   |   0.0 |  0.21
Output  | 5.1888e-05 | 5.1888e-05 | 5.1888e-05 |   0.0 |  0.00
Modify  | 0.15879    | 0.15879    | 0.15879    |   0.0 |  0.85
Other   |            | 0.02293    |            |       |  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:         450486 ave      450486 max      450486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450486
Ave neighs/atom = 112.6215
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 = 333.076659536496, Press = 227.907748121032
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  -17449.869     -17449.869     -17620.246     -17620.246      329.60678      329.60678      43924.97       43924.97       1146.5898      1146.5898    
      6000  -17445.01      -17445.01      -17621.788     -17621.788      341.99051      341.99051      43988.763      43988.763     -1199.4155     -1199.4155    
Loop time of 13.8328 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.246 ns/day, 3.842 hours/ns, 72.292 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.663     | 13.663     | 13.663     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02952    | 0.02952    | 0.02952    |   0.0 |  0.21
Output  | 3.9043e-05 | 3.9043e-05 | 3.9043e-05 |   0.0 |  0.00
Modify  | 0.12753    | 0.12753    | 0.12753    |   0.0 |  0.92
Other   |            | 0.01237    |            |       |  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:         450602 ave      450602 max      450602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450602
Ave neighs/atom = 112.6505
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 = 332.672470868992, Press = -55.3990895172416
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  -17445.01      -17445.01      -17621.788     -17621.788      341.99051      341.99051      43988.763      43988.763     -1199.4155     -1199.4155    
      7000  -17451.728     -17451.728     -17618.695     -17618.695      323.00735      323.00735      43954.316      43954.316      8.8234748      8.8234748    
Loop time of 15.2552 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.664 ns/day, 4.238 hours/ns, 65.552 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.06      | 15.06      | 15.06      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029949   | 0.029949   | 0.029949   |   0.0 |  0.20
Output  | 4.7319e-05 | 4.7319e-05 | 4.7319e-05 |   0.0 |  0.00
Modify  | 0.15224    | 0.15224    | 0.15224    |   0.0 |  1.00
Other   |            | 0.01267    |            |       |  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:         450323 ave      450323 max      450323 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450323
Ave neighs/atom = 112.58075
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 = 333.12397725545, Press = 39.4233907672883
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  -17451.728     -17451.728     -17618.695     -17618.695      323.00735      323.00735      43954.316      43954.316      8.8234748      8.8234748    
      8000  -17446.893     -17446.893     -17621.706     -17621.706      338.18804      338.18804      43926.114      43926.114      1124.8576      1124.8576    
Loop time of 15.9823 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.406 ns/day, 4.440 hours/ns, 62.569 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.755     | 15.755     | 15.755     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030225   | 0.030225   | 0.030225   |   0.0 |  0.19
Output  | 5.7047e-05 | 5.7047e-05 | 5.7047e-05 |   0.0 |  0.00
Modify  | 0.18401    | 0.18401    | 0.18401    |   0.0 |  1.15
Other   |            | 0.0128     |            |       |  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:         450706 ave      450706 max      450706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450706
Ave neighs/atom = 112.6765
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 = 332.97359080476, Press = -15.0221779586113
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  -17446.893     -17446.893     -17621.706     -17621.706      338.18804      338.18804      43926.114      43926.114      1124.8576      1124.8576    
      9000  -17454.153     -17454.153     -17623.164     -17623.164      326.96424      326.96424      43981.515      43981.515     -1296.0084     -1296.0084    
Loop time of 13.8235 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.250 ns/day, 3.840 hours/ns, 72.341 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    | 13.648     | 13.648     | 13.648     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030561   | 0.030561   | 0.030561   |   0.0 |  0.22
Output  | 5.6626e-05 | 5.6626e-05 | 5.6626e-05 |   0.0 |  0.00
Modify  | 0.13207    | 0.13207    | 0.13207    |   0.0 |  0.96
Other   |            | 0.01288    |            |       |  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:         450653 ave      450653 max      450653 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450653
Ave neighs/atom = 112.66325
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 = 332.67520253425, Press = 3.39757280250783
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  -17454.153     -17454.153     -17623.164     -17623.164      326.96424      326.96424      43981.515      43981.515     -1296.0084     -1296.0084    
     10000  -17447.921     -17447.921     -17618.436     -17618.436      329.87168      329.87168      43928.406      43928.406      1182.2111      1182.2111    
Loop time of 14.7928 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.841 ns/day, 4.109 hours/ns, 67.600 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.616     | 14.616     | 14.616     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030515   | 0.030515   | 0.030515   |   0.0 |  0.21
Output  | 5.8981e-05 | 5.8981e-05 | 5.8981e-05 |   0.0 |  0.00
Modify  | 0.13293    | 0.13293    | 0.13293    |   0.0 |  0.90
Other   |            | 0.01282    |            |       |  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:         450413 ave      450413 max      450413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450413
Ave neighs/atom = 112.60325
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 = 332.792992020316, Press = 6.35914724756342
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  -17447.921     -17447.921     -17618.436     -17618.436      329.87168      329.87168      43928.406      43928.406      1182.2111      1182.2111    
     11000  -17451.309     -17451.309     -17623.646     -17623.646      333.39727      333.39727      43964.35       43964.35      -486.13681     -486.13681    
Loop time of 13.9684 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.185 ns/day, 3.880 hours/ns, 71.590 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    | 13.793     | 13.793     | 13.793     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030413   | 0.030413   | 0.030413   |   0.0 |  0.22
Output  | 3.6319e-05 | 3.6319e-05 | 3.6319e-05 |   0.0 |  0.00
Modify  | 0.13218    | 0.13218    | 0.13218    |   0.0 |  0.95
Other   |            | 0.01279    |            |       |  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:         450720 ave      450720 max      450720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450720
Ave neighs/atom = 112.68
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 = 332.930954826621, Press = -4.35127372856119
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  -17451.309     -17451.309     -17623.646     -17623.646      333.39727      333.39727      43964.35       43964.35      -486.13681     -486.13681    
     12000  -17443.699     -17443.699     -17619.447     -17619.447      339.99667      339.99667      43962.048      43962.048     -118.35285     -118.35285    
Loop time of 14.4871 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.964 ns/day, 4.024 hours/ns, 69.027 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    | 14.306     | 14.306     | 14.306     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032154   | 0.032154   | 0.032154   |   0.0 |  0.22
Output  | 4.6037e-05 | 4.6037e-05 | 4.6037e-05 |   0.0 |  0.00
Modify  | 0.13617    | 0.13617    | 0.13617    |   0.0 |  0.94
Other   |            | 0.01302    |            |       |  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:         450356 ave      450356 max      450356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450356
Ave neighs/atom = 112.589
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 = 332.966664084842, Press = 5.12382438220503
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  -17443.699     -17443.699     -17619.447     -17619.447      339.99667      339.99667      43962.048      43962.048     -118.35285     -118.35285    
     13000  -17447.908     -17447.908     -17621.517     -17621.517      335.85772      335.85772      43924.39       43924.39       1158.6551      1158.6551    
Loop time of 14.4831 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.966 ns/day, 4.023 hours/ns, 69.046 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.302     | 14.302     | 14.302     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031889   | 0.031889   | 0.031889   |   0.0 |  0.22
Output  | 3.5837e-05 | 3.5837e-05 | 3.5837e-05 |   0.0 |  0.00
Modify  | 0.13601    | 0.13601    | 0.13601    |   0.0 |  0.94
Other   |            | 0.01301    |            |       |  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:         450529 ave      450529 max      450529 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450529
Ave neighs/atom = 112.63225
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 = 332.82578765917, Press = -3.28920767226702
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  -17447.908     -17447.908     -17621.517     -17621.517      335.85772      335.85772      43924.39       43924.39       1158.6551      1158.6551    
     14000  -17445.628     -17445.628     -17616.127     -17616.127      329.84197      329.84197      44029.629      44029.629     -2691.2524     -2691.2524    
Loop time of 17.4888 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.940 ns/day, 4.858 hours/ns, 57.180 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.285     | 17.285     | 17.285     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031769   | 0.031769   | 0.031769   |   0.0 |  0.18
Output  | 7.9159e-05 | 7.9159e-05 | 7.9159e-05 |   0.0 |  0.00
Modify  | 0.1582     | 0.1582     | 0.1582     |   0.0 |  0.90
Other   |            | 0.01337    |            |       |  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:         450720 ave      450720 max      450720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450720
Ave neighs/atom = 112.68
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 = 332.756597513336, Press = 3.84066653592107
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  -17445.628     -17445.628     -17616.127     -17616.127      329.84197      329.84197      44029.629      44029.629     -2691.2524     -2691.2524    
     15000  -17454.525     -17454.525     -17622.777     -17622.777      325.49513      325.49513      43888.839      43888.839      2443.4528      2443.4528    
Loop time of 14.4467 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.981 ns/day, 4.013 hours/ns, 69.220 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.266     | 14.266     | 14.266     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031342   | 0.031342   | 0.031342   |   0.0 |  0.22
Output  | 7.7586e-05 | 7.7586e-05 | 7.7586e-05 |   0.0 |  0.00
Modify  | 0.136      | 0.136      | 0.136      |   0.0 |  0.94
Other   |            | 0.01319    |            |       |  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:         450333 ave      450333 max      450333 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450333
Ave neighs/atom = 112.58325
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 = 332.771142258251, Press = 1.79217635149348
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  -17454.525     -17454.525     -17622.777     -17622.777      325.49513      325.49513      43888.839      43888.839      2443.4528      2443.4528    
     16000  -17446.735     -17446.735     -17620.964     -17620.964      337.05718      337.05718      43973.109      43973.109     -604.00592     -604.00592    
Loop time of 14.7462 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.859 ns/day, 4.096 hours/ns, 67.814 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.544     | 14.544     | 14.544     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043008   | 0.043008   | 0.043008   |   0.0 |  0.29
Output  | 3.6979e-05 | 3.6979e-05 | 3.6979e-05 |   0.0 |  0.00
Modify  | 0.14633    | 0.14633    | 0.14633    |   0.0 |  0.99
Other   |            | 0.01312    |            |       |  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:         450890 ave      450890 max      450890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450890
Ave neighs/atom = 112.7225
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 = 332.646124694162, Press = -1.28114808578303
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  -17446.735     -17446.735     -17620.964     -17620.964      337.05718      337.05718      43973.109      43973.109     -604.00592     -604.00592    
     17000  -17450.858     -17450.858     -17619.047     -17619.047      325.37476      325.37476      43944.073      43944.073      387.99038      387.99038    
Loop time of 14.8141 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.832 ns/day, 4.115 hours/ns, 67.503 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    | 14.632     | 14.632     | 14.632     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032689   | 0.032689   | 0.032689   |   0.0 |  0.22
Output  | 4.8351e-05 | 4.8351e-05 | 4.8351e-05 |   0.0 |  0.00
Modify  | 0.13661    | 0.13661    | 0.13661    |   0.0 |  0.92
Other   |            | 0.01316    |            |       |  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:         450516 ave      450516 max      450516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450516
Ave neighs/atom = 112.629
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 = 332.698055002591, Press = 2.11935871831157
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  -17450.858     -17450.858     -17619.047     -17619.047      325.37476      325.37476      43944.073      43944.073      387.99038      387.99038    
     18000  -17447.395     -17447.395     -17617.529     -17617.529      329.13664      329.13664      43952.563      43952.563      260.46927      260.46927    
Loop time of 14.6987 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.033 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    | 14.517     | 14.517     | 14.517     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032531   | 0.032531   | 0.032531   |   0.0 |  0.22
Output  | 7.3028e-05 | 7.3028e-05 | 7.3028e-05 |   0.0 |  0.00
Modify  | 0.13636    | 0.13636    | 0.13636    |   0.0 |  0.93
Other   |            | 0.01323    |            |       |  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:         450643 ave      450643 max      450643 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450643
Ave neighs/atom = 112.66075
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 = 332.829763611121, Press = -3.04287319477096
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  -17447.395     -17447.395     -17617.529     -17617.529      329.13664      329.13664      43952.563      43952.563      260.46927      260.46927    
     19000  -17445.809     -17445.809     -17618.138     -17618.138      333.38215      333.38215      43998.309      43998.309     -1527.7327     -1527.7327    
Loop time of 14.8252 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.828 ns/day, 4.118 hours/ns, 67.453 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    | 14.643     | 14.643     | 14.643     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032586   | 0.032586   | 0.032586   |   0.0 |  0.22
Output  | 3.4685e-05 | 3.4685e-05 | 3.4685e-05 |   0.0 |  0.00
Modify  | 0.13616    | 0.13616    | 0.13616    |   0.0 |  0.92
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:         450741 ave      450741 max      450741 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450741
Ave neighs/atom = 112.68525
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 = 332.830943859032, Press = 3.88337522612075
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  -17445.809     -17445.809     -17618.138     -17618.138      333.38215      333.38215      43998.309      43998.309     -1527.7327     -1527.7327    
     20000  -17451.485     -17451.485     -17622.687     -17622.687      331.20257      331.20257      43886.994      43886.994      2626.7828      2626.7828    
Loop time of 14.7597 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.854 ns/day, 4.100 hours/ns, 67.752 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    | 14.578     | 14.578     | 14.578     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032485   | 0.032485   | 0.032485   |   0.0 |  0.22
Output  | 4.5215e-05 | 4.5215e-05 | 4.5215e-05 |   0.0 |  0.00
Modify  | 0.13601    | 0.13601    | 0.13601    |   0.0 |  0.92
Other   |            | 0.01317    |            |       |  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:         450425 ave      450425 max      450425 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450425
Ave neighs/atom = 112.60625
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 = 332.875301191536, Press = -1.50941085549431
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  -17451.485     -17451.485     -17622.687     -17622.687      331.20257      331.20257      43886.994      43886.994      2626.7828      2626.7828    
     21000  -17446.767     -17446.767     -17620.558     -17620.558      336.21118      336.21118      43991.77       43991.77      -1396.7666     -1396.7666    
Loop time of 14.8293 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.826 ns/day, 4.119 hours/ns, 67.434 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    | 14.647     | 14.647     | 14.647     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032495   | 0.032495   | 0.032495   |   0.0 |  0.22
Output  | 4.0607e-05 | 4.0607e-05 | 4.0607e-05 |   0.0 |  0.00
Modify  | 0.13619    | 0.13619    | 0.13619    |   0.0 |  0.92
Other   |            | 0.01311    |            |       |  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:         450882 ave      450882 max      450882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450882
Ave neighs/atom = 112.7205
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 = 332.811239931004, Press = -0.0209762439632671
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  -17446.767     -17446.767     -17620.558     -17620.558      336.21118      336.21118      43991.77       43991.77      -1396.7666     -1396.7666    
     22000  -17451.237     -17451.237     -17621.62      -17621.62       329.61744      329.61744      43945.736      43945.736      370.99173      370.99173    
Loop time of 14.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.825 ns/day, 4.121 hours/ns, 67.414 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    | 14.651     | 14.651     | 14.651     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03266    | 0.03266    | 0.03266    |   0.0 |  0.22
Output  | 3.695e-05  | 3.695e-05  | 3.695e-05  |   0.0 |  0.00
Modify  | 0.13715    | 0.13715    | 0.13715    |   0.0 |  0.92
Other   |            | 0.01316    |            |       |  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:         450398 ave      450398 max      450398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450398
Ave neighs/atom = 112.5995
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 = 332.819729861207, Press = 1.04258592793265
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  -17451.237     -17451.237     -17621.62      -17621.62       329.61744      329.61744      43945.736      43945.736      370.99173      370.99173    
     23000  -17444.462     -17444.462     -17618.764     -17618.764      337.20016      337.20016      43966.876      43966.876     -299.58321     -299.58321    
Loop time of 14.7013 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.877 ns/day, 4.084 hours/ns, 68.021 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    | 14.519     | 14.519     | 14.519     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032355   | 0.032355   | 0.032355   |   0.0 |  0.22
Output  | 3.4414e-05 | 3.4414e-05 | 3.4414e-05 |   0.0 |  0.00
Modify  | 0.13669    | 0.13669    | 0.13669    |   0.0 |  0.93
Other   |            | 0.01328    |            |       |  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:         450509 ave      450509 max      450509 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450509
Ave neighs/atom = 112.62725
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 = 332.74945830068, Press = -0.745560921705965
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  -17444.462     -17444.462     -17618.764     -17618.764      337.20016      337.20016      43966.876      43966.876     -299.58321     -299.58321    
     24000  -17447.677     -17447.677     -17623.243     -17623.243      339.64527      339.64527      43963.744      43963.744     -455.84535     -455.84535    
Loop time of 14.7247 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.868 ns/day, 4.090 hours/ns, 67.913 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    | 14.543     | 14.543     | 14.543     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032475   | 0.032475   | 0.032475   |   0.0 |  0.22
Output  | 6.5724e-05 | 6.5724e-05 | 6.5724e-05 |   0.0 |  0.00
Modify  | 0.13649    | 0.13649    | 0.13649    |   0.0 |  0.93
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:         450517 ave      450517 max      450517 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450517
Ave neighs/atom = 112.62925
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 = 332.759646486948, Press = 2.56921108078517
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  -17447.677     -17447.677     -17623.243     -17623.243      339.64527      339.64527      43963.744      43963.744     -455.84535     -455.84535    
     25000  -17449.097     -17449.097     -17620.752     -17620.752      332.07923      332.07923      43913.28       43913.28       1459.6553      1459.6553    
Loop time of 14.7715 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.849 ns/day, 4.103 hours/ns, 67.698 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    | 14.59      | 14.59      | 14.59      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032533   | 0.032533   | 0.032533   |   0.0 |  0.22
Output  | 5.0405e-05 | 5.0405e-05 | 5.0405e-05 |   0.0 |  0.00
Modify  | 0.1363     | 0.1363     | 0.1363     |   0.0 |  0.92
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:         450455 ave      450455 max      450455 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450455
Ave neighs/atom = 112.61375
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 = 332.814668164876, Press = -2.71182465568217
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  -17449.097     -17449.097     -17620.752     -17620.752      332.07923      332.07923      43913.28       43913.28       1459.6553      1459.6553    
     26000  -17449.33      -17449.33      -17620.442     -17620.442      331.02775      331.02775      44012.06       44012.06      -2238.637      -2238.637     
Loop time of 14.7782 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.846 ns/day, 4.105 hours/ns, 67.667 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    | 14.596     | 14.596     | 14.596     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032656   | 0.032656   | 0.032656   |   0.0 |  0.22
Output  | 3.5416e-05 | 3.5416e-05 | 3.5416e-05 |   0.0 |  0.00
Modify  | 0.13669    | 0.13669    | 0.13669    |   0.0 |  0.92
Other   |            | 0.01306    |            |       |  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:         450732 ave      450732 max      450732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450732
Ave neighs/atom = 112.683
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 = 332.883796827177, Press = 1.36244293866798
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   
     26000  -17449.33      -17449.33      -17620.442     -17620.442      331.02775      331.02775      44012.06       44012.06      -2238.637      -2238.637     
     27000  -17451.392     -17451.392     -17623.061     -17623.061      332.10606      332.10606      43909.079      43909.079      1683.5551      1683.5551    
Loop time of 14.7777 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.847 ns/day, 4.105 hours/ns, 67.670 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    | 14.596     | 14.596     | 14.596     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032709   | 0.032709   | 0.032709   |   0.0 |  0.22
Output  | 3.2651e-05 | 3.2651e-05 | 3.2651e-05 |   0.0 |  0.00
Modify  | 0.13621    | 0.13621    | 0.13621    |   0.0 |  0.92
Other   |            | 0.01298    |            |       |  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:         450261 ave      450261 max      450261 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450261
Ave neighs/atom = 112.56525
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 = 332.92901780927, Press = 0.811126788552958
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   
     27000  -17451.392     -17451.392     -17623.061     -17623.061      332.10606      332.10606      43909.079      43909.079      1683.5551      1683.5551    
     28000  -17449.965     -17449.965     -17619.803     -17619.803      328.56344      328.56344      43976.722      43976.722     -856.0135      -856.0135     
Loop time of 14.7021 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.877 ns/day, 4.084 hours/ns, 68.017 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    | 14.522     | 14.522     | 14.522     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031919   | 0.031919   | 0.031919   |   0.0 |  0.22
Output  | 4.5395e-05 | 4.5395e-05 | 4.5395e-05 |   0.0 |  0.00
Modify  | 0.13563    | 0.13563    | 0.13563    |   0.0 |  0.92
Other   |            | 0.01299    |            |       |  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:         450645 ave      450645 max      450645 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450645
Ave neighs/atom = 112.66125
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 = 332.836563010386, Press = -1.15910746930727
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   
     28000  -17449.965     -17449.965     -17619.803     -17619.803      328.56344      328.56344      43976.722      43976.722     -856.0135      -856.0135     
     29000  -17448.786     -17448.786     -17620.743     -17620.743      332.66188      332.66188      43944.513      43944.513      439.86013      439.86013    
Loop time of 14.6924 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.881 ns/day, 4.081 hours/ns, 68.062 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    | 14.511     | 14.511     | 14.511     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032486   | 0.032486   | 0.032486   |   0.0 |  0.22
Output  | 3.5357e-05 | 3.5357e-05 | 3.5357e-05 |   0.0 |  0.00
Modify  | 0.13565    | 0.13565    | 0.13565    |   0.0 |  0.92
Other   |            | 0.01297    |            |       |  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:         450483 ave      450483 max      450483 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450483
Ave neighs/atom = 112.62075
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 = 332.841655706235, Press = 1.01856848548463
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   
     29000  -17448.786     -17448.786     -17620.743     -17620.743      332.66188      332.66188      43944.513      43944.513      439.86013      439.86013    
     30000  -17439.098     -17439.098     -17615.817     -17615.817      341.87505      341.87505      43961.88       43961.88       40.280976      40.280976    
Loop time of 15.3781 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.618 ns/day, 4.272 hours/ns, 65.027 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.176     | 15.176     | 15.176     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03213    | 0.03213    | 0.03213    |   0.0 |  0.21
Output  | 4.0516e-05 | 4.0516e-05 | 4.0516e-05 |   0.0 |  0.00
Modify  | 0.15689    | 0.15689    | 0.15689    |   0.0 |  1.02
Other   |            | 0.01298    |            |       |  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:         450628 ave      450628 max      450628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450628
Ave neighs/atom = 112.657
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 = 332.869968063524, Press = -0.293874328066334
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   
     30000  -17439.098     -17439.098     -17615.817     -17615.817      341.87505      341.87505      43961.88       43961.88       40.280976      40.280976    
     31000  -17449.557     -17449.557     -17618.694     -17618.694      327.20539      327.20539      43951.947      43951.947      57.571762      57.571762    
Loop time of 15.1332 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.709 ns/day, 4.204 hours/ns, 66.080 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.952     | 14.952     | 14.952     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032525   | 0.032525   | 0.032525   |   0.0 |  0.21
Output  | 3.4455e-05 | 3.4455e-05 | 3.4455e-05 |   0.0 |  0.00
Modify  | 0.13564    | 0.13564    | 0.13564    |   0.0 |  0.90
Other   |            | 0.01301    |            |       |  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:         450765 ave      450765 max      450765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450765
Ave neighs/atom = 112.69125
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 = 332.933408901671, Press = 0.42438274528971
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   
     31000  -17449.557     -17449.557     -17618.694     -17618.694      327.20539      327.20539      43951.947      43951.947      57.571762      57.571762    
     32000  -17446.327     -17446.327     -17619.847     -17619.847      335.68595      335.68595      43957.38       43957.38      -39.093143     -39.093143    
Loop time of 14.7457 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.859 ns/day, 4.096 hours/ns, 67.816 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.564     | 14.564     | 14.564     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03247    | 0.03247    | 0.03247    |   0.0 |  0.22
Output  | 4.227e-05  | 4.227e-05  | 4.227e-05  |   0.0 |  0.00
Modify  | 0.13581    | 0.13581    | 0.13581    |   0.0 |  0.92
Other   |            | 0.01301    |            |       |  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:         450656 ave      450656 max      450656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450656
Ave neighs/atom = 112.664
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43956.7124999149

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0