# 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 2.8809780031442638*${_u_distance}
variable latticeconst_converted equal 2.8809780031442638*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097800314426
Lattice spacing in x,y,z = 2.880978 2.880978 2.880978
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_002
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2161128496    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2161128496*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2161128496 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/MO_880803040302_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8113.917      -8113.917      -8200          -8200           333.15         333.15         23912.216      23912.216      3845.1974      3845.1974    
      1000  -8023.5714     -8023.5714     -8112.0891     -8112.0891      342.57266      342.57266      24162.447      24162.447      2790.3893      2790.3893    
Loop time of 15.384 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.616 ns/day, 4.273 hours/ns, 65.003 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    | 15.303     | 15.303     | 15.303     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015096   | 0.015096   | 0.015096   |   0.0 |  0.10
Output  | 9.6461e-05 | 9.6461e-05 | 9.6461e-05 |   0.0 |  0.00
Modify  | 0.060007   | 0.060007   | 0.060007   |   0.0 |  0.39
Other   |            | 0.005671   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8023.5714     -8023.5714     -8112.0891     -8112.0891      342.57266      342.57266      24162.447      24162.447      2790.3893      2790.3893    
      2000  -8023.8531     -8023.8531     -8113.0504     -8113.0504      345.20271      345.20271      24192.445      24192.445      155.06838      155.06838    
Loop time of 17.4866 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.941 ns/day, 4.857 hours/ns, 57.187 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.406     | 17.406     | 17.406     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015063   | 0.015063   | 0.015063   |   0.0 |  0.09
Output  | 7.6654e-05 | 7.6654e-05 | 7.6654e-05 |   0.0 |  0.00
Modify  | 0.059692   | 0.059692   | 0.059692   |   0.0 |  0.34
Other   |            | 0.005521   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127936 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8023.8531     -8023.8531     -8113.0504     -8113.0504      345.20271      345.20271      24192.445      24192.445      155.06838      155.06838    
      3000  -8025.8952     -8025.8952     -8111.9021     -8111.9021      332.85533      332.85533      24212.878      24212.878     -1420.6485     -1420.6485    
Loop time of 17.6603 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.892 ns/day, 4.906 hours/ns, 56.624 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.58      | 17.58      | 17.58      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015049   | 0.015049   | 0.015049   |   0.0 |  0.09
Output  | 8.5611e-05 | 8.5611e-05 | 8.5611e-05 |   0.0 |  0.00
Modify  | 0.0595     | 0.0595     | 0.0595     |   0.0 |  0.34
Other   |            | 0.005335   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127940 ave      127940 max      127940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127940
Ave neighs/atom = 63.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8025.8952     -8025.8952     -8111.9021     -8111.9021      332.85533      332.85533      24212.878      24212.878     -1420.6485     -1420.6485    
      4000  -8022.7041     -8022.7041     -8112.6078     -8112.6078      347.9366       347.9366       24226.14       24226.14      -2685.5718     -2685.5718    
Loop time of 17.7072 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.879 ns/day, 4.919 hours/ns, 56.474 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.627     | 17.627     | 17.627     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015104   | 0.015104   | 0.015104   |   0.0 |  0.09
Output  | 4.9763e-05 | 4.9763e-05 | 4.9763e-05 |   0.0 |  0.00
Modify  | 0.059513   | 0.059513   | 0.059513   |   0.0 |  0.34
Other   |            | 0.005306   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127916 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8022.7041     -8022.7041     -8112.6078     -8112.6078      347.9366       347.9366       24226.14       24226.14      -2685.5718     -2685.5718    
      5000  -8027.2273     -8027.2273     -8110.5049     -8110.5049      322.29281      322.29281      24208.564      24208.564     -861.00408     -861.00408    
Loop time of 17.7971 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.855 ns/day, 4.944 hours/ns, 56.189 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.717     | 17.717     | 17.717     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015014   | 0.015014   | 0.015014   |   0.0 |  0.08
Output  | 3.8071e-05 | 3.8071e-05 | 3.8071e-05 |   0.0 |  0.00
Modify  | 0.059739   | 0.059739   | 0.059739   |   0.0 |  0.34
Other   |            | 0.005307   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127906 ave      127906 max      127906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127906
Ave neighs/atom = 63.953
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 = 330.859381788118, Press = -333.406350917435
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8027.2273     -8027.2273     -8110.5049     -8110.5049      322.29281      322.29281      24208.564      24208.564     -861.00408     -861.00408    
      6000  -8023.515      -8023.515      -8109.6508     -8109.6508      333.35444      333.35444      24204.848      24204.848     -547.0322      -547.0322     
Loop time of 17.7271 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.874 ns/day, 4.924 hours/ns, 56.411 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.645     | 17.645     | 17.645     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014946   | 0.014946   | 0.014946   |   0.0 |  0.08
Output  | 3.5336e-05 | 3.5336e-05 | 3.5336e-05 |   0.0 |  0.00
Modify  | 0.061707   | 0.061707   | 0.061707   |   0.0 |  0.35
Other   |            | 0.005324   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127916 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958
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 = 332.577522529194, Press = -50.1641428869202
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8023.515      -8023.515      -8109.6508     -8109.6508      333.35444      333.35444      24204.848      24204.848     -547.0322      -547.0322     
      7000  -8026.0012     -8026.0012     -8109.2693     -8109.2693      322.25629      322.25629      24168.219      24168.219      2302.8022      2302.8022    
Loop time of 17.7872 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.857 ns/day, 4.941 hours/ns, 56.220 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.705     | 17.705     | 17.705     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014918   | 0.014918   | 0.014918   |   0.0 |  0.08
Output  | 3.3192e-05 | 3.3192e-05 | 3.3192e-05 |   0.0 |  0.00
Modify  | 0.061763   | 0.061763   | 0.061763   |   0.0 |  0.35
Other   |            | 0.005367   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127896 ave      127896 max      127896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127896
Ave neighs/atom = 63.948
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 = 333.19105403293, Press = -30.3389961369515
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8026.0012     -8026.0012     -8109.2693     -8109.2693      322.25629      322.25629      24168.219      24168.219      2302.8022      2302.8022    
      8000  -8017.5728     -8017.5728     -8109.5234     -8109.5234      355.85836      355.85836      24153.251      24153.251      3914.2509      3914.2509    
Loop time of 17.8187 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.849 ns/day, 4.950 hours/ns, 56.121 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.737     | 17.737     | 17.737     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015007   | 0.015007   | 0.015007   |   0.0 |  0.08
Output  | 3.6198e-05 | 3.6198e-05 | 3.6198e-05 |   0.0 |  0.00
Modify  | 0.061731   | 0.061731   | 0.061731   |   0.0 |  0.35
Other   |            | 0.005311   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127928 ave      127928 max      127928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127928
Ave neighs/atom = 63.964
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 = 333.237305758486, Press = -2.80534747620971
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8017.5728     -8017.5728     -8109.5234     -8109.5234      355.85836      355.85836      24153.251      24153.251      3914.2509      3914.2509    
      9000  -8026.1744     -8026.1744     -8112.2072     -8112.2072      332.95586      332.95586      24153.571      24153.571      3112.2316      3112.2316    
Loop time of 17.8246 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.847 ns/day, 4.951 hours/ns, 56.102 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.743     | 17.743     | 17.743     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014913   | 0.014913   | 0.014913   |   0.0 |  0.08
Output  | 3.4805e-05 | 3.4805e-05 | 3.4805e-05 |   0.0 |  0.00
Modify  | 0.061625   | 0.061625   | 0.061625   |   0.0 |  0.35
Other   |            | 0.00527    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127912 ave      127912 max      127912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127912
Ave neighs/atom = 63.956
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 = 333.900548507892, Press = 11.6080198255184
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8026.1744     -8026.1744     -8112.2072     -8112.2072      332.95586      332.95586      24153.571      24153.571      3112.2316      3112.2316    
     10000  -8021.8909     -8021.8909     -8112.1382     -8112.1382      349.26643      349.26643      24198.793      24198.793     -317.25222     -317.25222    
Loop time of 17.7072 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.879 ns/day, 4.919 hours/ns, 56.474 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.625     | 17.625     | 17.625     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01501    | 0.01501    | 0.01501    |   0.0 |  0.08
Output  | 3.3643e-05 | 3.3643e-05 | 3.3643e-05 |   0.0 |  0.00
Modify  | 0.061685   | 0.061685   | 0.061685   |   0.0 |  0.35
Other   |            | 0.005265   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127932 ave      127932 max      127932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127932
Ave neighs/atom = 63.966
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 = 334.145390699968, Press = 7.50449098189249
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8021.8909     -8021.8909     -8112.1382     -8112.1382      349.26643      349.26643      24198.793      24198.793     -317.25222     -317.25222    
     11000  -8026.4516     -8026.4516     -8111.424      -8111.424       328.85202      328.85202      24195.65       24195.65      -110.82666     -110.82666    
Loop time of 17.8151 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.850 ns/day, 4.949 hours/ns, 56.132 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.733     | 17.733     | 17.733     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015075   | 0.015075   | 0.015075   |   0.0 |  0.08
Output  | 3.5256e-05 | 3.5256e-05 | 3.5256e-05 |   0.0 |  0.00
Modify  | 0.061547   | 0.061547   | 0.061547   |   0.0 |  0.35
Other   |            | 0.005258   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127914 ave      127914 max      127914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127914
Ave neighs/atom = 63.957
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 = 334.12270410452, Press = 2.96852169705076
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8026.4516     -8026.4516     -8111.424      -8111.424       328.85202      328.85202      24195.65       24195.65      -110.82666     -110.82666    
     12000  -8024.5163     -8024.5163     -8113.208      -8113.208       343.24615      343.24615      24221.313      24221.313     -2499.5471     -2499.5471    
Loop time of 17.8446 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.842 ns/day, 4.957 hours/ns, 56.039 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.763     | 17.763     | 17.763     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014944   | 0.014944   | 0.014944   |   0.0 |  0.08
Output  | 4.2349e-05 | 4.2349e-05 | 4.2349e-05 |   0.0 |  0.00
Modify  | 0.061661   | 0.061661   | 0.061661   |   0.0 |  0.35
Other   |            | 0.00528    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127894 ave      127894 max      127894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127894
Ave neighs/atom = 63.947
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 = 334.209338772711, Press = 0.241065038167798
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8024.5163     -8024.5163     -8113.208      -8113.208       343.24615      343.24615      24221.313      24221.313     -2499.5471     -2499.5471    
     13000  -8022.9404     -8022.9404     -8107.0277     -8107.0277      325.42647      325.42647      24232.17       24232.17      -2222.1694     -2222.1694    
Loop time of 17.8861 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.909 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.804     | 17.804     | 17.804     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014994   | 0.014994   | 0.014994   |   0.0 |  0.08
Output  | 3.4505e-05 | 3.4505e-05 | 3.4505e-05 |   0.0 |  0.00
Modify  | 0.061565   | 0.061565   | 0.061565   |   0.0 |  0.34
Other   |            | 0.005271   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127888 ave      127888 max      127888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127888
Ave neighs/atom = 63.944
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 = 334.190976693264, Press = -4.9663672491059
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8022.9404     -8022.9404     -8107.0277     -8107.0277      325.42647      325.42647      24232.17       24232.17      -2222.1694     -2222.1694    
     14000  -8025.0507     -8025.0507     -8112.6901     -8112.6901      339.17371      339.17371      24217.379      24217.379     -1940.4531     -1940.4531    
Loop time of 17.8454 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.842 ns/day, 4.957 hours/ns, 56.037 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.764     | 17.764     | 17.764     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014914   | 0.014914   | 0.014914   |   0.0 |  0.08
Output  | 8.3206e-05 | 8.3206e-05 | 8.3206e-05 |   0.0 |  0.00
Modify  | 0.061557   | 0.061557   | 0.061557   |   0.0 |  0.34
Other   |            | 0.005245   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127886 ave      127886 max      127886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127886
Ave neighs/atom = 63.943
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 = 334.417436752288, Press = -11.4081474852421
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8025.0507     -8025.0507     -8112.6901     -8112.6901      339.17371      339.17371      24217.379      24217.379     -1940.4531     -1940.4531    
     15000  -8023.7312     -8023.7312     -8109.1603     -8109.1603      330.61944      330.61944      24189.064      24189.064      871.34526      871.34526    
Loop time of 17.7996 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.854 ns/day, 4.944 hours/ns, 56.181 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.718     | 17.718     | 17.718     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014978   | 0.014978   | 0.014978   |   0.0 |  0.08
Output  | 3.5296e-05 | 3.5296e-05 | 3.5296e-05 |   0.0 |  0.00
Modify  | 0.061603   | 0.061603   | 0.061603   |   0.0 |  0.35
Other   |            | 0.005252   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127952 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976
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 = 334.451552939034, Press = -7.27128012638336
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8023.7312     -8023.7312     -8109.1603     -8109.1603      330.61944      330.61944      24189.064      24189.064      871.34526      871.34526    
     16000  -8023.5542     -8023.5542     -8111.6246     -8111.6246      340.84152      340.84152      24186.259      24186.259      788.0299       788.0299     
Loop time of 17.8842 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.915 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.802     | 17.802     | 17.802     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014945   | 0.014945   | 0.014945   |   0.0 |  0.08
Output  | 4.2289e-05 | 4.2289e-05 | 4.2289e-05 |   0.0 |  0.00
Modify  | 0.061763   | 0.061763   | 0.061763   |   0.0 |  0.35
Other   |            | 0.005253   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127894 ave      127894 max      127894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127894
Ave neighs/atom = 63.947
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 = 334.584567893966, Press = -0.78175205648345
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8023.5542     -8023.5542     -8111.6246     -8111.6246      340.84152      340.84152      24186.259      24186.259      788.0299       788.0299     
     17000  -8024.992      -8024.992      -8109.5876     -8109.5876      327.39405      327.39405      24188.158      24188.158      968.16926      968.16926    
Loop time of 17.8698 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.835 ns/day, 4.964 hours/ns, 55.960 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.788     | 17.788     | 17.788     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014921   | 0.014921   | 0.014921   |   0.0 |  0.08
Output  | 3.6118e-05 | 3.6118e-05 | 3.6118e-05 |   0.0 |  0.00
Modify  | 0.0616     | 0.0616     | 0.0616     |   0.0 |  0.34
Other   |            | 0.005277   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127898 ave      127898 max      127898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127898
Ave neighs/atom = 63.949
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 = 334.577205974991, Press = -0.762584871992153
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8024.992      -8024.992      -8109.5876     -8109.5876      327.39405      327.39405      24188.158      24188.158      968.16926      968.16926    
     18000  -8025.3251     -8025.3251     -8111.2573     -8111.2573      332.56641      332.56641      24187.855      24187.855      641.84902      641.84902    
Loop time of 17.7833 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.858 ns/day, 4.940 hours/ns, 56.232 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.702     | 17.702     | 17.702     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014936   | 0.014936   | 0.014936   |   0.0 |  0.08
Output  | 3.3563e-05 | 3.3563e-05 | 3.3563e-05 |   0.0 |  0.00
Modify  | 0.061567   | 0.061567   | 0.061567   |   0.0 |  0.35
Other   |            | 0.005284   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127892 ave      127892 max      127892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127892
Ave neighs/atom = 63.946
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 = 334.450945210692, Press = 0.207907570661176
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8025.3251     -8025.3251     -8111.2573     -8111.2573      332.56641      332.56641      24187.855      24187.855      641.84902      641.84902    
     19000  -8023.7846     -8023.7846     -8109.5465     -8109.5465      331.90749      331.90749      24193.946      24193.946      776.14072      776.14072    
Loop time of 17.8283 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.846 ns/day, 4.952 hours/ns, 56.091 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.746     | 17.746     | 17.746     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015047   | 0.015047   | 0.015047   |   0.0 |  0.08
Output  | 4.4594e-05 | 4.4594e-05 | 4.4594e-05 |   0.0 |  0.00
Modify  | 0.061626   | 0.061626   | 0.061626   |   0.0 |  0.35
Other   |            | 0.005265   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127920 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.96
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 = 334.20349713098, Press = 2.33041720318458
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8023.7846     -8023.7846     -8109.5465     -8109.5465      331.90749      331.90749      24193.946      24193.946      776.14072      776.14072    
     20000  -8025.388      -8025.388      -8109.111      -8109.111       324.01682      324.01682      24224.861      24224.861     -2079.1231     -2079.1231    
Loop time of 17.8746 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.834 ns/day, 4.965 hours/ns, 55.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.793     | 17.793     | 17.793     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014938   | 0.014938   | 0.014938   |   0.0 |  0.08
Output  | 3.6098e-05 | 3.6098e-05 | 3.6098e-05 |   0.0 |  0.00
Modify  | 0.061658   | 0.061658   | 0.061658   |   0.0 |  0.34
Other   |            | 0.005285   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127906 ave      127906 max      127906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127906
Ave neighs/atom = 63.953
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 = 334.166607664133, Press = 3.14448631730428
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8025.388      -8025.388      -8109.111      -8109.111       324.01682      324.01682      24224.861      24224.861     -2079.1231     -2079.1231    
     21000  -8021.2989     -8021.2989     -8107.5381     -8107.5381      333.75463      333.75463      24249.723      24249.723     -3268.3649     -3268.3649    
Loop time of 17.8158 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.850 ns/day, 4.949 hours/ns, 56.130 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.734     | 17.734     | 17.734     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014991   | 0.014991   | 0.014991   |   0.0 |  0.08
Output  | 3.6358e-05 | 3.6358e-05 | 3.6358e-05 |   0.0 |  0.00
Modify  | 0.06163    | 0.06163    | 0.06163    |   0.0 |  0.35
Other   |            | 0.005275   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127898 ave      127898 max      127898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127898
Ave neighs/atom = 63.949
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 = 334.236371237357, Press = -1.62130915021882
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8021.2989     -8021.2989     -8107.5381     -8107.5381      333.75463      333.75463      24249.723      24249.723     -3268.3649     -3268.3649    
     22000  -8026.0348     -8026.0348     -8110.7972     -8110.7972      328.03925      328.03925      24209.512      24209.512     -780.45        -780.45       
Loop time of 17.85 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.840 ns/day, 4.958 hours/ns, 56.022 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.768     | 17.768     | 17.768     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014972   | 0.014972   | 0.014972   |   0.0 |  0.08
Output  | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 |   0.0 |  0.00
Modify  | 0.06167    | 0.06167    | 0.06167    |   0.0 |  0.35
Other   |            | 0.005275   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127900 ave      127900 max      127900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127900
Ave neighs/atom = 63.95
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 = 334.200930184765, Press = -3.23785988136503
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8026.0348     -8026.0348     -8110.7972     -8110.7972      328.03925      328.03925      24209.512      24209.512     -780.45        -780.45       
     23000  -8023.272      -8023.272      -8110.741      -8110.741       338.5139       338.5139       24191.069      24191.069      446.89096      446.89096    
Loop time of 17.8302 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.846 ns/day, 4.953 hours/ns, 56.085 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.748     | 17.748     | 17.748     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014955   | 0.014955   | 0.014955   |   0.0 |  0.08
Output  | 3.6538e-05 | 3.6538e-05 | 3.6538e-05 |   0.0 |  0.00
Modify  | 0.061664   | 0.061664   | 0.061664   |   0.0 |  0.35
Other   |            | 0.005274   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127886 ave      127886 max      127886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127886
Ave neighs/atom = 63.943
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 = 334.271758593535, Press = -2.12194810685638
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8023.272      -8023.272      -8110.741      -8110.741       338.5139       338.5139       24191.069      24191.069      446.89096      446.89096    
     24000  -8028.9127     -8028.9127     -8112.5157     -8112.5157      323.55213      323.55213      24179.909      24179.909      952.64906      952.64906    
Loop time of 17.8528 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.840 ns/day, 4.959 hours/ns, 56.014 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.771     | 17.771     | 17.771     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015008   | 0.015008   | 0.015008   |   0.0 |  0.08
Output  | 3.5326e-05 | 3.5326e-05 | 3.5326e-05 |   0.0 |  0.00
Modify  | 0.061599   | 0.061599   | 0.061599   |   0.0 |  0.35
Other   |            | 0.005251   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127944 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972
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 = 334.159339482996, Press = 0.134574335122571
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8028.9127     -8028.9127     -8112.5157     -8112.5157      323.55213      323.55213      24179.909      24179.909      952.64906      952.64906    
     25000  -8024.0596     -8024.0596     -8110.2314     -8110.2314      333.49397      333.49397      24201.508      24201.508     -121.39885     -121.39885    
Loop time of 17.7439 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.869 ns/day, 4.929 hours/ns, 56.357 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.662     | 17.662     | 17.662     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014902   | 0.014902   | 0.014902   |   0.0 |  0.08
Output  | 3.4906e-05 | 3.4906e-05 | 3.4906e-05 |   0.0 |  0.00
Modify  | 0.061595   | 0.061595   | 0.061595   |   0.0 |  0.35
Other   |            | 0.005245   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127904 ave      127904 max      127904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127904
Ave neighs/atom = 63.952
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 = 334.016075647757, Press = -1.09480794884138
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8024.0596     -8024.0596     -8110.2314     -8110.2314      333.49397      333.49397      24201.508      24201.508     -121.39885     -121.39885    
     26000  -8025.5011     -8025.5011     -8112.1481     -8112.1481      335.333        335.333        24196.857      24196.857     -265.47417     -265.47417    
Loop time of 17.8398 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.843 ns/day, 4.956 hours/ns, 56.054 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.758     | 17.758     | 17.758     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014953   | 0.014953   | 0.014953   |   0.0 |  0.08
Output  | 4.1898e-05 | 4.1898e-05 | 4.1898e-05 |   0.0 |  0.00
Modify  | 0.061655   | 0.061655   | 0.061655   |   0.0 |  0.35
Other   |            | 0.00529    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127890 ave      127890 max      127890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127890
Ave neighs/atom = 63.945
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 = 333.964229599925, Press = -1.08526886362429
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8025.5011     -8025.5011     -8112.1481     -8112.1481      335.333        335.333        24196.857      24196.857     -265.47417     -265.47417    
     27000  -8019.5775     -8019.5775     -8106.8991     -8106.8991      337.94327      337.94327      24197.974      24197.974      600.60417      600.60417    
Loop time of 17.9292 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.819 ns/day, 4.980 hours/ns, 55.775 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.847     | 17.847     | 17.847     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015091   | 0.015091   | 0.015091   |   0.0 |  0.08
Output  | 3.8211e-05 | 3.8211e-05 | 3.8211e-05 |   0.0 |  0.00
Modify  | 0.061882   | 0.061882   | 0.061882   |   0.0 |  0.35
Other   |            | 0.005281   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127916 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958
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 = 334.025387636376, Press = -1.19550887495718
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8019.5775     -8019.5775     -8106.8991     -8106.8991      337.94327      337.94327      24197.974      24197.974      600.60417      600.60417    
     28000  -8025.8089     -8025.8089     -8109.6043     -8109.6043      324.29666      324.29666      24165.416      24165.416      2519.5963      2519.5963    
Loop time of 18.2118 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.744 ns/day, 5.059 hours/ns, 54.910 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.129     | 18.129     | 18.129     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01517    | 0.01517    | 0.01517    |   0.0 |  0.08
Output  | 3.6288e-05 | 3.6288e-05 | 3.6288e-05 |   0.0 |  0.00
Modify  | 0.062635   | 0.062635   | 0.062635   |   0.0 |  0.34
Other   |            | 0.005333   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127908 ave      127908 max      127908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127908
Ave neighs/atom = 63.954
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 = 334.062364469766, Press = 0.555247250897152
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8025.8089     -8025.8089     -8109.6043     -8109.6043      324.29666      324.29666      24165.416      24165.416      2519.5963      2519.5963    
     29000  -8021.4309     -8021.4309     -8107.416      -8107.416       332.77113      332.77113      24186.915      24186.915      1545.2464      1545.2464    
Loop time of 18.0648 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.783 ns/day, 5.018 hours/ns, 55.356 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.982     | 17.982     | 17.982     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015175   | 0.015175   | 0.015175   |   0.0 |  0.08
Output  | 4.0626e-05 | 4.0626e-05 | 4.0626e-05 |   0.0 |  0.00
Modify  | 0.062331   | 0.062331   | 0.062331   |   0.0 |  0.35
Other   |            | 0.005324   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127910 ave      127910 max      127910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127910
Ave neighs/atom = 63.955
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 = 334.14492607979, Press = 1.59160629987816
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8021.4309     -8021.4309     -8107.416      -8107.416       332.77113      332.77113      24186.915      24186.915      1545.2464      1545.2464    
     30000  -8023.8513     -8023.8513     -8111.1682     -8111.1682      337.92548      337.92548      24208.455      24208.455     -957.10432     -957.10432    
Loop time of 17.9943 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.802 ns/day, 4.998 hours/ns, 55.573 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.911     | 17.911     | 17.911     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015175   | 0.015175   | 0.015175   |   0.0 |  0.08
Output  | 3.5977e-05 | 3.5977e-05 | 3.5977e-05 |   0.0 |  0.00
Modify  | 0.06242    | 0.06242    | 0.06242    |   0.0 |  0.35
Other   |            | 0.005329   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127886 ave      127886 max      127886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127886
Ave neighs/atom = 63.943
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 = 334.083309993165, Press = 2.44775569160216
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8023.8513     -8023.8513     -8111.1682     -8111.1682      337.92548      337.92548      24208.455      24208.455     -957.10432     -957.10432    
     31000  -8028.8706     -8028.8706     -8112.3916     -8112.3916      323.23504      323.23504      24226.718      24226.718     -2912.1371     -2912.1371    
Loop time of 17.989 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.803 ns/day, 4.997 hours/ns, 55.590 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.906     | 17.906     | 17.906     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015115   | 0.015115   | 0.015115   |   0.0 |  0.08
Output  | 3.6659e-05 | 3.6659e-05 | 3.6659e-05 |   0.0 |  0.00
Modify  | 0.062154   | 0.062154   | 0.062154   |   0.0 |  0.35
Other   |            | 0.005302   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127920 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.96
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 = 334.007270493699, Press = 0.908729613145954
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8028.8706     -8028.8706     -8112.3916     -8112.3916      323.23504      323.23504      24226.718      24226.718     -2912.1371     -2912.1371    
     32000  -8024.0097     -8024.0097     -8109.7044     -8109.7044      331.64765      331.64765      24219.982      24219.982     -1550.7051     -1550.7051    
Loop time of 18.0297 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.792 ns/day, 5.008 hours/ns, 55.464 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.947     | 17.947     | 17.947     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01508    | 0.01508    | 0.01508    |   0.0 |  0.08
Output  | 4.0827e-05 | 4.0827e-05 | 4.0827e-05 |   0.0 |  0.00
Modify  | 0.062143   | 0.062143   | 0.062143   |   0.0 |  0.34
Other   |            | 0.005316   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127884 ave      127884 max      127884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127884
Ave neighs/atom = 63.942
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 = 333.893426534879, Press = -1.0674435272745
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8024.0097     -8024.0097     -8109.7044     -8109.7044      331.64765      331.64765      24219.982      24219.982     -1550.7051     -1550.7051    
     33000  -8029.0387     -8029.0387     -8113.3441     -8113.3441      326.27063      326.27063      24192.44       24192.44      -325.44119     -325.44119    
Loop time of 18.0029 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.799 ns/day, 5.001 hours/ns, 55.546 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.92      | 17.92      | 17.92      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015089   | 0.015089   | 0.015089   |   0.0 |  0.08
Output  | 3.4815e-05 | 3.4815e-05 | 3.4815e-05 |   0.0 |  0.00
Modify  | 0.062099   | 0.062099   | 0.062099   |   0.0 |  0.34
Other   |            | 0.005322   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127882 ave      127882 max      127882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127882
Ave neighs/atom = 63.941
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 = 333.82888616031, Press = -1.84803992201831
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8029.0387     -8029.0387     -8113.3441     -8113.3441      326.27063      326.27063      24192.44       24192.44      -325.44119     -325.44119    
     34000  -8023.9349     -8023.9349     -8108.2634     -8108.2634      326.36007      326.36007      24192.398      24192.398      828.33732      828.33732    
Loop time of 18.0796 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.779 ns/day, 5.022 hours/ns, 55.311 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.997     | 17.997     | 17.997     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015179   | 0.015179   | 0.015179   |   0.0 |  0.08
Output  | 3.6469e-05 | 3.6469e-05 | 3.6469e-05 |   0.0 |  0.00
Modify  | 0.062105   | 0.062105   | 0.062105   |   0.0 |  0.34
Other   |            | 0.005318   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127932 ave      127932 max      127932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127932
Ave neighs/atom = 63.966
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 = 333.727127911676, Press = -1.24366606462636
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8023.9349     -8023.9349     -8108.2634     -8108.2634      326.36007      326.36007      24192.398      24192.398      828.33732      828.33732    
     35000  -8027.6649     -8027.6649     -8111.9673     -8111.9673      326.25924      326.25924      24180.934      24180.934      1049.2251      1049.2251    
Loop time of 18.0898 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.776 ns/day, 5.025 hours/ns, 55.280 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.007     | 18.007     | 18.007     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015169   | 0.015169   | 0.015169   |   0.0 |  0.08
Output  | 3.4785e-05 | 3.4785e-05 | 3.4785e-05 |   0.0 |  0.00
Modify  | 0.06224    | 0.06224    | 0.06224    |   0.0 |  0.34
Other   |            | 0.005332   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127918 ave      127918 max      127918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127918
Ave neighs/atom = 63.959
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 = 333.636533347515, Press = -1.1608987319087
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8027.6649     -8027.6649     -8111.9673     -8111.9673      326.25924      326.25924      24180.934      24180.934      1049.2251      1049.2251    
     36000  -8024.6143     -8024.6143     -8110.5511     -8110.5511      332.58426      332.58426      24170.728      24170.728      2029.542       2029.542     
Loop time of 18.1701 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.755 ns/day, 5.047 hours/ns, 55.035 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.087     | 18.087     | 18.087     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015231   | 0.015231   | 0.015231   |   0.0 |  0.08
Output  | 4.234e-05  | 4.234e-05  | 4.234e-05  |   0.0 |  0.00
Modify  | 0.062369   | 0.062369   | 0.062369   |   0.0 |  0.34
Other   |            | 0.005331   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127916 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958
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 = 333.55513347504, Press = -1.07991948795967
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8024.6143     -8024.6143     -8110.5511     -8110.5511      332.58426      332.58426      24170.728      24170.728      2029.542       2029.542     
     37000  -8025.8758     -8025.8758     -8112.0859     -8112.0859      333.64177      333.64177      24164.143      24164.143      2298.6505      2298.6505    
Loop time of 18.0302 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.792 ns/day, 5.008 hours/ns, 55.463 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.947     | 17.947     | 17.947     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015128   | 0.015128   | 0.015128   |   0.0 |  0.08
Output  | 4.291e-05  | 4.291e-05  | 4.291e-05  |   0.0 |  0.00
Modify  | 0.062447   | 0.062447   | 0.062447   |   0.0 |  0.35
Other   |            | 0.005345   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127920 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.96
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 = 333.558893942264, Press = 0.647651696857763
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8025.8758     -8025.8758     -8112.0859     -8112.0859      333.64177      333.64177      24164.143      24164.143      2298.6505      2298.6505    
     38000  -8024.21       -8024.21       -8110.8537     -8110.8537      335.31979      335.31979      24178.766      24178.766      1507.8789      1507.8789    
Loop time of 18.0686 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.345 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.986     | 17.986     | 17.986     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015088   | 0.015088   | 0.015088   |   0.0 |  0.08
Output  | 3.712e-05  | 3.712e-05  | 3.712e-05  |   0.0 |  0.00
Modify  | 0.062308   | 0.062308   | 0.062308   |   0.0 |  0.34
Other   |            | 0.005315   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127920 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.96
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 = 333.541807319498, Press = 2.60324284873619
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8024.21       -8024.21       -8110.8537     -8110.8537      335.31979      335.31979      24178.766      24178.766      1507.8789      1507.8789    
     39000  -8027.9312     -8027.9312     -8112.115      -8112.115       325.79993      325.79993      24201.616      24201.616     -527.6171      -527.6171     
Loop time of 18.0476 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.787 ns/day, 5.013 hours/ns, 55.409 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.965     | 17.965     | 17.965     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015096   | 0.015096   | 0.015096   |   0.0 |  0.08
Output  | 4.4012e-05 | 4.4012e-05 | 4.4012e-05 |   0.0 |  0.00
Modify  | 0.062141   | 0.062141   | 0.062141   |   0.0 |  0.34
Other   |            | 0.005331   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127932 ave      127932 max      127932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127932
Ave neighs/atom = 63.966
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 = 333.522318592073, Press = 1.00074876176826
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8027.9312     -8027.9312     -8112.115      -8112.115       325.79993      325.79993      24201.616      24201.616     -527.6171      -527.6171     
     40000  -8023.8793     -8023.8793     -8109.4879     -8109.4879      331.31418      331.31418      24211.641      24211.641     -763.07406     -763.07406    
Loop time of 18.0012 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.800 ns/day, 5.000 hours/ns, 55.552 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.918     | 17.918     | 17.918     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015115   | 0.015115   | 0.015115   |   0.0 |  0.08
Output  | 3.5025e-05 | 3.5025e-05 | 3.5025e-05 |   0.0 |  0.00
Modify  | 0.06224    | 0.06224    | 0.06224    |   0.0 |  0.35
Other   |            | 0.005332   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127924 ave      127924 max      127924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127924
Ave neighs/atom = 63.962
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 = 333.444650949443, Press = -0.416420310727317
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -8023.8793     -8023.8793     -8109.4879     -8109.4879      331.31418      331.31418      24211.641      24211.641     -763.07406     -763.07406    
     41000  -8028.2357     -8028.2357     -8110.3909     -8110.3909      317.949        317.949        24198.94       24198.94      -337.63028     -337.63028    
Loop time of 18.0811 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.778 ns/day, 5.023 hours/ns, 55.306 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.998     | 17.998     | 17.998     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015131   | 0.015131   | 0.015131   |   0.0 |  0.08
Output  | 3.4865e-05 | 3.4865e-05 | 3.4865e-05 |   0.0 |  0.00
Modify  | 0.062372   | 0.062372   | 0.062372   |   0.0 |  0.34
Other   |            | 0.00533    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127912 ave      127912 max      127912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127912
Ave neighs/atom = 63.956
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 = 333.36203570362, Press = -0.728207208179257
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -8028.2357     -8028.2357     -8110.3909     -8110.3909      317.949        317.949        24198.94       24198.94      -337.63028     -337.63028    
     42000  -8024.3157     -8024.3157     -8108.2458     -8108.2458      324.81784      324.81784      24198.184      24198.184      346.26761      346.26761    
Loop time of 18.0124 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.797 ns/day, 5.003 hours/ns, 55.517 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.93      | 17.93      | 17.93      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015119   | 0.015119   | 0.015119   |   0.0 |  0.08
Output  | 4.2961e-05 | 4.2961e-05 | 4.2961e-05 |   0.0 |  0.00
Modify  | 0.062115   | 0.062115   | 0.062115   |   0.0 |  0.34
Other   |            | 0.005299   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127898 ave      127898 max      127898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127898
Ave neighs/atom = 63.949
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 = 333.348653106683, Press = -1.10860982526182
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -8024.3157     -8024.3157     -8108.2458     -8108.2458      324.81784      324.81784      24198.184      24198.184      346.26761      346.26761    
     43000  -8024.0633     -8024.0633     -8111.3687     -8111.3687      337.88085      337.88085      24208.216      24208.216     -823.45521     -823.45521    
Loop time of 18.02 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.795 ns/day, 5.006 hours/ns, 55.494 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.937     | 17.937     | 17.937     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015071   | 0.015071   | 0.015071   |   0.0 |  0.08
Output  | 3.7511e-05 | 3.7511e-05 | 3.7511e-05 |   0.0 |  0.00
Modify  | 0.062211   | 0.062211   | 0.062211   |   0.0 |  0.35
Other   |            | 0.005352   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127914 ave      127914 max      127914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127914
Ave neighs/atom = 63.957
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 = 333.316641447439, Press = -1.32372212785949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -8024.0633     -8024.0633     -8111.3687     -8111.3687      337.88085      337.88085      24208.216      24208.216     -823.45521     -823.45521    
     44000  -8028.6647     -8028.6647     -8113.2111     -8113.2111      327.20339      327.20339      24189.331      24189.331      201.06428      201.06428    
Loop time of 18.0852 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.777 ns/day, 5.024 hours/ns, 55.294 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.003     | 18.003     | 18.003     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015166   | 0.015166   | 0.015166   |   0.0 |  0.08
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.062123   | 0.062123   | 0.062123   |   0.0 |  0.34
Other   |            | 0.005324   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127932 ave      127932 max      127932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127932
Ave neighs/atom = 63.966
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 = 333.276166920231, Press = -1.76636058750928
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -8028.6647     -8028.6647     -8113.2111     -8113.2111      327.20339      327.20339      24189.331      24189.331      201.06428      201.06428    
     45000  -8023.5593     -8023.5593     -8111.0109     -8111.0109      338.44683      338.44683      24172.219      24172.219      1997.2518      1997.2518    
Loop time of 18.09 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.776 ns/day, 5.025 hours/ns, 55.279 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.007     | 18.007     | 18.007     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015067   | 0.015067   | 0.015067   |   0.0 |  0.08
Output  | 3.712e-05  | 3.712e-05  | 3.712e-05  |   0.0 |  0.00
Modify  | 0.062275   | 0.062275   | 0.062275   |   0.0 |  0.34
Other   |            | 0.0053     |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127936 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968
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 = 333.221819403808, Press = -1.66532545015646
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -8023.5593     -8023.5593     -8111.0109     -8111.0109      338.44683      338.44683      24172.219      24172.219      1997.2518      1997.2518    
     46000  -8026.1058     -8026.1058     -8111.8297     -8111.8297      331.76017      331.76017      24145.758      24145.758      3903.8931      3903.8931    
Loop time of 18.0271 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.008 hours/ns, 55.472 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.944     | 17.944     | 17.944     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015174   | 0.015174   | 0.015174   |   0.0 |  0.08
Output  | 4.3883e-05 | 4.3883e-05 | 4.3883e-05 |   0.0 |  0.00
Modify  | 0.062286   | 0.062286   | 0.062286   |   0.0 |  0.35
Other   |            | 0.005337   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127944 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972
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 = 333.182338370608, Press = -0.669173148657342
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -8026.1058     -8026.1058     -8111.8297     -8111.8297      331.76017      331.76017      24145.758      24145.758      3903.8931      3903.8931    
     47000  -8022.2977     -8022.2977     -8110.9807     -8110.9807      343.21237      343.21237      24169.638      24169.638      2136.0804      2136.0804    
Loop time of 18.0507 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.787 ns/day, 5.014 hours/ns, 55.400 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.968     | 17.968     | 17.968     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015201   | 0.015201   | 0.015201   |   0.0 |  0.08
Output  | 3.705e-05  | 3.705e-05  | 3.705e-05  |   0.0 |  0.00
Modify  | 0.062298   | 0.062298   | 0.062298   |   0.0 |  0.35
Other   |            | 0.005324   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127952 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976
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 = 333.19683877478, Press = 0.857045081969329
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -8022.2977     -8022.2977     -8110.9807     -8110.9807      343.21237      343.21237      24169.638      24169.638      2136.0804      2136.0804    
     48000  -8023.1893     -8023.1893     -8109.4635     -8109.4635      333.89003      333.89003      24197.252      24197.252      334.42337      334.42337    
Loop time of 18.0902 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.776 ns/day, 5.025 hours/ns, 55.279 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.007     | 18.007     | 18.007     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015104   | 0.015104   | 0.015104   |   0.0 |  0.08
Output  | 3.6318e-05 | 3.6318e-05 | 3.6318e-05 |   0.0 |  0.00
Modify  | 0.06231    | 0.06231    | 0.06231    |   0.0 |  0.34
Other   |            | 0.005323   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127932 ave      127932 max      127932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127932
Ave neighs/atom = 63.966
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 = 333.199373912259, Press = 0.246163919245705
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -8023.1893     -8023.1893     -8109.4635     -8109.4635      333.89003      333.89003      24197.252      24197.252      334.42337      334.42337    
     49000  -8021.5723     -8021.5723     -8108.0737     -8108.0737      334.7693       334.7693       24214.034      24214.034     -702.69835     -702.69835    
Loop time of 17.9846 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.804 ns/day, 4.996 hours/ns, 55.603 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.902     | 17.902     | 17.902     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015152   | 0.015152   | 0.015152   |   0.0 |  0.08
Output  | 4.258e-05  | 4.258e-05  | 4.258e-05  |   0.0 |  0.00
Modify  | 0.062256   | 0.062256   | 0.062256   |   0.0 |  0.35
Other   |            | 0.005339   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127916 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958
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 = 333.187498664882, Press = 0.328273202277055
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -8021.5723     -8021.5723     -8108.0737     -8108.0737      334.7693       334.7693       24214.034      24214.034     -702.69835     -702.69835    
     50000  -8025.674      -8025.674      -8111.2561     -8111.2561      331.21152      331.21152      24206.925      24206.925     -843.3841      -843.3841     
Loop time of 18.0376 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.790 ns/day, 5.010 hours/ns, 55.440 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.955     | 17.955     | 17.955     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015112   | 0.015112   | 0.015112   |   0.0 |  0.08
Output  | 3.6899e-05 | 3.6899e-05 | 3.6899e-05 |   0.0 |  0.00
Modify  | 0.062184   | 0.062184   | 0.062184   |   0.0 |  0.34
Other   |            | 0.005326   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127904 ave      127904 max      127904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127904
Ave neighs/atom = 63.952
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 = 333.235946389567, Press = -0.317889959710168
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -8025.674      -8025.674      -8111.2561     -8111.2561      331.21152      331.21152      24206.925      24206.925     -843.3841      -843.3841     
     51000  -8019.763      -8019.763      -8108.076      -8108.076       341.78068      341.78068      24214.667      24214.667     -754.20542     -754.20542    
Loop time of 18.0357 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.010 hours/ns, 55.446 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.953     | 17.953     | 17.953     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015115   | 0.015115   | 0.015115   |   0.0 |  0.08
Output  | 3.4835e-05 | 3.4835e-05 | 3.4835e-05 |   0.0 |  0.00
Modify  | 0.06216    | 0.06216    | 0.06216    |   0.0 |  0.34
Other   |            | 0.005303   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127904 ave      127904 max      127904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127904
Ave neighs/atom = 63.952
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 = 333.29414474479, Press = -0.961071360646555
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -8019.763      -8019.763      -8108.076      -8108.076       341.78068      341.78068      24214.667      24214.667     -754.20542     -754.20542    
     52000  -8023.6342     -8023.6342     -8113.2666     -8113.2666      346.8868       346.8868       24214.858      24214.858     -1898.5525     -1898.5525    
Loop time of 18.0659 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.018 hours/ns, 55.353 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.983     | 17.983     | 17.983     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015155   | 0.015155   | 0.015155   |   0.0 |  0.08
Output  | 8.9608e-05 | 8.9608e-05 | 8.9608e-05 |   0.0 |  0.00
Modify  | 0.062181   | 0.062181   | 0.062181   |   0.0 |  0.34
Other   |            | 0.005315   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127888 ave      127888 max      127888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127888
Ave neighs/atom = 63.944
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 = 333.29471740847, Press = -1.61507967548979
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -8023.6342     -8023.6342     -8113.2666     -8113.2666      346.8868       346.8868       24214.858      24214.858     -1898.5525     -1898.5525    
     53000  -8026.1203     -8026.1203     -8109.8602     -8109.8602      324.08181      324.08181      24197.86       24197.86      -180.9119      -180.9119     
Loop time of 18.0451 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.788 ns/day, 5.013 hours/ns, 55.417 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.963     | 17.963     | 17.963     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015139   | 0.015139   | 0.015139   |   0.0 |  0.08
Output  | 3.5376e-05 | 3.5376e-05 | 3.5376e-05 |   0.0 |  0.00
Modify  | 0.062105   | 0.062105   | 0.062105   |   0.0 |  0.34
Other   |            | 0.00532    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127904 ave      127904 max      127904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127904
Ave neighs/atom = 63.952
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 = 333.339780945211, Press = -1.79962406737217
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -8026.1203     -8026.1203     -8109.8602     -8109.8602      324.08181      324.08181      24197.86       24197.86      -180.9119      -180.9119     
     54000  -8021.1208     -8021.1208     -8107.4164     -8107.4164      333.97286      333.97286      24181.737      24181.737      1687.1818      1687.1818    
Loop time of 18.042 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.426 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.959     | 17.959     | 17.959     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015158   | 0.015158   | 0.015158   |   0.0 |  0.08
Output  | 3.5306e-05 | 3.5306e-05 | 3.5306e-05 |   0.0 |  0.00
Modify  | 0.062146   | 0.062146   | 0.062146   |   0.0 |  0.34
Other   |            | 0.005297   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127936 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968
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 = 333.376482896647, Press = -1.87993165279711
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -8021.1208     -8021.1208     -8107.4164     -8107.4164      333.97286      333.97286      24181.737      24181.737      1687.1818      1687.1818    
     55000  -8023.6677     -8023.6677     -8110.2177     -8110.2177      334.95723      334.95723      24143.042      24143.042      4273.8992      4273.8992    
Loop time of 18.0945 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.265 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.012     | 18.012     | 18.012     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015134   | 0.015134   | 0.015134   |   0.0 |  0.08
Output  | 3.5617e-05 | 3.5617e-05 | 3.5617e-05 |   0.0 |  0.00
Modify  | 0.062164   | 0.062164   | 0.062164   |   0.0 |  0.34
Other   |            | 0.005295   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127908 ave      127908 max      127908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127908
Ave neighs/atom = 63.954
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 = 333.369059438436, Press = -0.519163391455044
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -8023.6677     -8023.6677     -8110.2177     -8110.2177      334.95723      334.95723      24143.042      24143.042      4273.8992      4273.8992    
     56000  -8023.7        -8023.7        -8111.1599     -8111.1599      338.47877      338.47877      24151.852      24151.852      3599.7398      3599.7398    
Loop time of 18.031 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.792 ns/day, 5.009 hours/ns, 55.460 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.948     | 17.948     | 17.948     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015063   | 0.015063   | 0.015063   |   0.0 |  0.08
Output  | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 |   0.0 |  0.00
Modify  | 0.062171   | 0.062171   | 0.062171   |   0.0 |  0.34
Other   |            | 0.005302   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127944 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972
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 = 333.352565029754, Press = 0.990016202796976
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -8023.7        -8023.7        -8111.1599     -8111.1599      338.47877      338.47877      24151.852      24151.852      3599.7398      3599.7398    
     57000  -8026.5916     -8026.5916     -8113.5247     -8113.5247      336.44029      336.44029      24194.14       24194.14      -268.61554     -268.61554    
Loop time of 18.1044 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.772 ns/day, 5.029 hours/ns, 55.235 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.022     | 18.022     | 18.022     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015087   | 0.015087   | 0.015087   |   0.0 |  0.08
Output  | 3.706e-05  | 3.706e-05  | 3.706e-05  |   0.0 |  0.00
Modify  | 0.062327   | 0.062327   | 0.062327   |   0.0 |  0.34
Other   |            | 0.005311   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127922 ave      127922 max      127922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127922
Ave neighs/atom = 63.961
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 = 333.333881001379, Press = 0.277050982283294
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -8026.5916     -8026.5916     -8113.5247     -8113.5247      336.44029      336.44029      24194.14       24194.14      -268.61554     -268.61554    
     58000  -8024.3183     -8024.3183     -8110.6756     -8110.6756      334.21177      334.21177      24199.763      24199.763     -116.99817     -116.99817    
Loop time of 18.0515 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.786 ns/day, 5.014 hours/ns, 55.397 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.969     | 17.969     | 17.969     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015212   | 0.015212   | 0.015212   |   0.0 |  0.08
Output  | 3.6479e-05 | 3.6479e-05 | 3.6479e-05 |   0.0 |  0.00
Modify  | 0.062254   | 0.062254   | 0.062254   |   0.0 |  0.34
Other   |            | 0.005305   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       127934 ave      127934 max      127934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127934
Ave neighs/atom = 63.967
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
24197.150457908

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0