# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5213917419314393*${_u_distance}
variable latticeconst_converted equal 3.5213917419314393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174193144
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9611745232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9611745232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9611745232 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_744610363128_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17648.467     -17648.467     -17800         -17800          293.15         293.15         43665.961      43665.961      3706.6528      3706.6528    
      1000  -17487.218     -17487.218     -17639.074     -17639.074      293.77608      293.77608      44098.105      44098.105      1723.188       1723.188     
Loop time of 58.2507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.483 ns/day, 16.181 hours/ns, 17.167 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    | 58.097     | 58.097     | 58.097     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021914   | 0.021914   | 0.021914   |   0.0 |  0.04
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.12001    | 0.12001    | 0.12001    |   0.0 |  0.21
Other   |            | 0.01133    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17487.218     -17487.218     -17639.074     -17639.074      293.77608      293.77608      44098.105      44098.105      1723.188       1723.188     
      2000  -17496.169     -17496.169     -17648.973     -17648.973      295.6098       295.6098       44114.802      44114.802      144.575        144.575      
Loop time of 75.1558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.877 hours/ns, 13.306 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    | 75.002     | 75.002     | 75.002     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022843   | 0.022843   | 0.022843   |   0.0 |  0.03
Output  | 7.1644e-05 | 7.1644e-05 | 7.1644e-05 |   0.0 |  0.00
Modify  | 0.11939    | 0.11939    | 0.11939    |   0.0 |  0.16
Other   |            | 0.01109    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6164 ave        6164 max        6164 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:       541266 ave      541266 max      541266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541266
Ave neighs/atom = 135.3165
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17496.169     -17496.169     -17648.973     -17648.973      295.6098       295.6098       44114.802      44114.802      144.575        144.575      
      3000  -17495.469     -17495.469     -17646.81      -17646.81       292.77988      292.77988      44116.673      44116.673      235.90424      235.90424    
Loop time of 75.1305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.870 hours/ns, 13.310 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    | 74.977     | 74.977     | 74.977     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022731   | 0.022731   | 0.022731   |   0.0 |  0.03
Output  | 6.2508e-05 | 6.2508e-05 | 6.2508e-05 |   0.0 |  0.00
Modify  | 0.11922    | 0.11922    | 0.11922    |   0.0 |  0.16
Other   |            | 0.01114    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6150 ave        6150 max        6150 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:       541000 ave      541000 max      541000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541000
Ave neighs/atom = 135.25
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17495.469     -17495.469     -17646.81      -17646.81       292.77988      292.77988      44116.673      44116.673      235.90424      235.90424    
      4000  -17493.172     -17493.172     -17646.043     -17646.043      295.73855      295.73855      44136.783      44136.783     -473.23164     -473.23164    
Loop time of 75.1993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.149 ns/day, 20.889 hours/ns, 13.298 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    | 75.046     | 75.046     | 75.046     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022584   | 0.022584   | 0.022584   |   0.0 |  0.03
Output  | 6.6906e-05 | 6.6906e-05 | 6.6906e-05 |   0.0 |  0.00
Modify  | 0.11933    | 0.11933    | 0.11933    |   0.0 |  0.16
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6113 ave        6113 max        6113 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:       541126 ave      541126 max      541126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541126
Ave neighs/atom = 135.2815
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17493.172     -17493.172     -17646.043     -17646.043      295.73855      295.73855      44136.783      44136.783     -473.23164     -473.23164    
      5000  -17497.998     -17497.998     -17650.24      -17650.24       294.52206      294.52206      44132.523      44132.523     -767.87942     -767.87942    
Loop time of 74.9276 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.813 hours/ns, 13.346 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    | 74.774     | 74.774     | 74.774     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022613   | 0.022613   | 0.022613   |   0.0 |  0.03
Output  | 5.0636e-05 | 5.0636e-05 | 5.0636e-05 |   0.0 |  0.00
Modify  | 0.11948    | 0.11948    | 0.11948    |   0.0 |  0.16
Other   |            | 0.01109    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6142 ave        6142 max        6142 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:       541110 ave      541110 max      541110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541110
Ave neighs/atom = 135.2775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.29514806107, Press = 346.173160434647
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17497.998     -17497.998     -17650.24      -17650.24       294.52206      294.52206      44132.523      44132.523     -767.87942     -767.87942    
      6000  -17492.32      -17492.32      -17644.702     -17644.702      294.79184      294.79184      44169.255      44169.255     -1740.6785     -1740.6785    
Loop time of 74.921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.811 hours/ns, 13.347 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    | 74.764     | 74.764     | 74.764     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022592   | 0.022592   | 0.022592   |   0.0 |  0.03
Output  | 5.3991e-05 | 5.3991e-05 | 5.3991e-05 |   0.0 |  0.00
Modify  | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.16
Other   |            | 0.01117    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6133 ave        6133 max        6133 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:       541126 ave      541126 max      541126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541126
Ave neighs/atom = 135.2815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.714115830369, Press = 21.3565123441406
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17492.32      -17492.32      -17644.702     -17644.702      294.79184      294.79184      44169.255      44169.255     -1740.6785     -1740.6785    
      7000  -17498.285     -17498.285     -17652.738     -17652.738      298.79937      298.79937      44178.88       44178.88      -2789.7999     -2789.7999    
Loop time of 75.0695 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.853 hours/ns, 13.321 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    | 74.913     | 74.913     | 74.913     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022619   | 0.022619   | 0.022619   |   0.0 |  0.03
Output  | 4.787e-05  | 4.787e-05  | 4.787e-05  |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.16
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6159 ave        6159 max        6159 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:       540896 ave      540896 max      540896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540896
Ave neighs/atom = 135.224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.003679186327, Press = -12.9941404996962
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17498.285     -17498.285     -17652.738     -17652.738      298.79937      298.79937      44178.88       44178.88      -2789.7999     -2789.7999    
      8000  -17494.277     -17494.277     -17649.014     -17649.014      299.34904      299.34904      44145.566      44145.566     -1130.3577     -1130.3577    
Loop time of 74.8309 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.786 hours/ns, 13.363 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    | 74.674     | 74.674     | 74.674     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022375   | 0.022375   | 0.022375   |   0.0 |  0.03
Output  | 5.0144e-05 | 5.0144e-05 | 5.0144e-05 |   0.0 |  0.00
Modify  | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.16
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6079 ave        6079 max        6079 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:       540720 ave      540720 max      540720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540720
Ave neighs/atom = 135.18
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925991324783, Press = -11.7927504572481
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17494.277     -17494.277     -17649.014     -17649.014      299.34904      299.34904      44145.566      44145.566     -1130.3577     -1130.3577    
      9000  -17498.257     -17498.257     -17647.393     -17647.393      288.51344      288.51344      44108.38       44108.38       509.43021      509.43021    
Loop time of 75.1126 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.150 ns/day, 20.865 hours/ns, 13.313 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    | 74.956     | 74.956     | 74.956     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022633   | 0.022633   | 0.022633   |   0.0 |  0.03
Output  | 5.1377e-05 | 5.1377e-05 | 5.1377e-05 |   0.0 |  0.00
Modify  | 0.12293    | 0.12293    | 0.12293    |   0.0 |  0.16
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6161 ave        6161 max        6161 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:       540876 ave      540876 max      540876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540876
Ave neighs/atom = 135.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.563292444308, Press = -3.10732651165966
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17498.257     -17498.257     -17647.393     -17647.393      288.51344      288.51344      44108.38       44108.38       509.43021      509.43021    
     10000  -17496.59      -17496.59      -17647.732     -17647.732      292.39455      292.39455      44106.163      44106.163      610.4914       610.4914     
Loop time of 74.9038 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.807 hours/ns, 13.350 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    | 74.748     | 74.748     | 74.748     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022218   | 0.022218   | 0.022218   |   0.0 |  0.03
Output  | 5.2128e-05 | 5.2128e-05 | 5.2128e-05 |   0.0 |  0.00
Modify  | 0.12292    | 0.12292    | 0.12292    |   0.0 |  0.16
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6058 ave        6058 max        6058 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:       541092 ave      541092 max      541092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541092
Ave neighs/atom = 135.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.849036355191, Press = 1.2872517178116
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17496.59      -17496.59      -17647.732     -17647.732      292.39455      292.39455      44106.163      44106.163      610.4914       610.4914     
     11000  -17490.219     -17490.219     -17644.804     -17644.804      299.05575      299.05575      44106.231      44106.231      944.31546      944.31546    
Loop time of 74.9616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.823 hours/ns, 13.340 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    | 74.805     | 74.805     | 74.805     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022747   | 0.022747   | 0.022747   |   0.0 |  0.03
Output  | 5.0194e-05 | 5.0194e-05 | 5.0194e-05 |   0.0 |  0.00
Modify  | 0.12305    | 0.12305    | 0.12305    |   0.0 |  0.16
Other   |            | 0.01115    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6196 ave        6196 max        6196 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:       541110 ave      541110 max      541110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541110
Ave neighs/atom = 135.2775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.165074201535, Press = 4.48273765583501
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17490.219     -17490.219     -17644.804     -17644.804      299.05575      299.05575      44106.231      44106.231      944.31546      944.31546    
     12000  -17497.809     -17497.809     -17646.554     -17646.554      287.75764      287.75764      44082.103      44082.103      1689.103       1689.103     
Loop time of 74.8921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.803 hours/ns, 13.353 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    | 74.735     | 74.735     | 74.735     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022466   | 0.022466   | 0.022466   |   0.0 |  0.03
Output  | 5.0666e-05 | 5.0666e-05 | 5.0666e-05 |   0.0 |  0.00
Modify  | 0.12306    | 0.12306    | 0.12306    |   0.0 |  0.16
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6109 ave        6109 max        6109 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:       541166 ave      541166 max      541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.2915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.333576537445, Press = 7.57669509832871
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17497.809     -17497.809     -17646.554     -17646.554      287.75764      287.75764      44082.103      44082.103      1689.103       1689.103     
     13000  -17491.48      -17491.48      -17643.96      -17643.96       294.98218      294.98218      44079.358      44079.358      2180.9182      2180.9182    
Loop time of 74.8803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.800 hours/ns, 13.355 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    | 74.723     | 74.723     | 74.723     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022621   | 0.022621   | 0.022621   |   0.0 |  0.03
Output  | 5.2378e-05 | 5.2378e-05 | 5.2378e-05 |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.16
Other   |            | 0.01114    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6137 ave        6137 max        6137 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:       541210 ave      541210 max      541210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541210
Ave neighs/atom = 135.3025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.479430060272, Press = 17.478243054408
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17491.48      -17491.48      -17643.96      -17643.96       294.98218      294.98218      44079.358      44079.358      2180.9182      2180.9182    
     14000  -17496.526     -17496.526     -17645.812     -17645.812      288.80463      288.80463      44131.506      44131.506     -348.05086     -348.05086    
Loop time of 74.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.820 hours/ns, 13.342 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    | 74.796     | 74.796     | 74.796     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022611   | 0.022611   | 0.022611   |   0.0 |  0.03
Output  | 0.00010005 | 0.00010005 | 0.00010005 |   0.0 |  0.00
Modify  | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.16
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6163 ave        6163 max        6163 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:       541210 ave      541210 max      541210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541210
Ave neighs/atom = 135.3025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.555787434946, Press = 9.46230139588721
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17496.526     -17496.526     -17645.812     -17645.812      288.80463      288.80463      44131.506      44131.506     -348.05086     -348.05086    
     15000  -17495.897     -17495.897     -17648.537     -17648.537      295.29261      295.29261      44147.99       44147.99      -1191.039      -1191.039     
Loop time of 74.8082 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.780 hours/ns, 13.368 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    | 74.651     | 74.651     | 74.651     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022781   | 0.022781   | 0.022781   |   0.0 |  0.03
Output  | 4.5666e-05 | 4.5666e-05 | 4.5666e-05 |   0.0 |  0.00
Modify  | 0.12316    | 0.12316    | 0.12316    |   0.0 |  0.16
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6170 ave        6170 max        6170 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:       541070 ave      541070 max      541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.2675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.644457046067, Press = 4.96488508790889
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17495.897     -17495.897     -17648.537     -17648.537      295.29261      295.29261      44147.99       44147.99      -1191.039      -1191.039     
     16000  -17494.982     -17494.982     -17649.499     -17649.499      298.92268      298.92268      44149.006      44149.006     -1300.6511     -1300.6511    
Loop time of 74.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.823 hours/ns, 13.340 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    | 74.807     | 74.807     | 74.807     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022611   | 0.022611   | 0.022611   |   0.0 |  0.03
Output  | 5.3391e-05 | 5.3391e-05 | 5.3391e-05 |   0.0 |  0.00
Modify  | 0.12306    | 0.12306    | 0.12306    |   0.0 |  0.16
Other   |            | 0.01113    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6123 ave        6123 max        6123 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:       540878 ave      540878 max      540878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540878
Ave neighs/atom = 135.2195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.578145146817, Press = 3.37306020212363
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17494.982     -17494.982     -17649.499     -17649.499      298.92268      298.92268      44149.006      44149.006     -1300.6511     -1300.6511    
     17000  -17495.53      -17495.53      -17646.199     -17646.199      291.48013      291.48013      44138.098      44138.098     -686.33107     -686.33107    
Loop time of 74.9649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.824 hours/ns, 13.340 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    | 74.808     | 74.808     | 74.808     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022696   | 0.022696   | 0.022696   |   0.0 |  0.03
Output  | 5.2478e-05 | 5.2478e-05 | 5.2478e-05 |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.16
Other   |            | 0.01104    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6151 ave        6151 max        6151 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:       540904 ave      540904 max      540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.599355219165, Press = 1.26150628339497
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17495.53      -17495.53      -17646.199     -17646.199      291.48013      291.48013      44138.098      44138.098     -686.33107     -686.33107    
     18000  -17496.106     -17496.106     -17646.49      -17646.49       290.92701      290.92701      44131.003      44131.003     -283.31775     -283.31775    
Loop time of 75.0152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.838 hours/ns, 13.331 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    | 74.858     | 74.858     | 74.858     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022697   | 0.022697   | 0.022697   |   0.0 |  0.03
Output  | 5.4042e-05 | 5.4042e-05 | 5.4042e-05 |   0.0 |  0.00
Modify  | 0.12318    | 0.12318    | 0.12318    |   0.0 |  0.16
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6171 ave        6171 max        6171 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:       541130 ave      541130 max      541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.2825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.541604243968, Press = -0.746725152615134
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17496.106     -17496.106     -17646.49      -17646.49       290.92701      290.92701      44131.003      44131.003     -283.31775     -283.31775    
     19000  -17498.977     -17498.977     -17647.767     -17647.767      287.84343      287.84343      44090.78       44090.78       1206.7756      1206.7756    
Loop time of 74.9672 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.824 hours/ns, 13.339 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    | 74.81      | 74.81      | 74.81      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022667   | 0.022667   | 0.022667   |   0.0 |  0.03
Output  | 4.8121e-05 | 4.8121e-05 | 4.8121e-05 |   0.0 |  0.00
Modify  | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.16
Other   |            | 0.01103    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6086 ave        6086 max        6086 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:       540996 ave      540996 max      540996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540996
Ave neighs/atom = 135.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.556597091305, Press = -2.34712223412716
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17498.977     -17498.977     -17647.767     -17647.767      287.84343      287.84343      44090.78       44090.78       1206.7756      1206.7756    
     20000  -17495.365     -17495.365     -17647.377     -17647.377      294.07699      294.07699      44076.552      44076.552      1881.0724      1881.0724    
Loop time of 74.9699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.825 hours/ns, 13.339 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    | 74.813     | 74.813     | 74.813     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022552   | 0.022552   | 0.022552   |   0.0 |  0.03
Output  | 4.9403e-05 | 4.9403e-05 | 4.9403e-05 |   0.0 |  0.00
Modify  | 0.12317    | 0.12317    | 0.12317    |   0.0 |  0.16
Other   |            | 0.01103    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6124 ave        6124 max        6124 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:       541024 ave      541024 max      541024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541024
Ave neighs/atom = 135.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.509830970247, Press = 0.638662957332035
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17495.365     -17495.365     -17647.377     -17647.377      294.07699      294.07699      44076.552      44076.552      1881.0724      1881.0724    
     21000  -17494.374     -17494.374     -17646.179     -17646.179      293.67804      293.67804      44090.258      44090.258      1402.76        1402.76      
Loop time of 75.0674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.852 hours/ns, 13.321 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    | 74.911     | 74.911     | 74.911     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02253    | 0.02253    | 0.02253    |   0.0 |  0.03
Output  | 5.2519e-05 | 5.2519e-05 | 5.2519e-05 |   0.0 |  0.00
Modify  | 0.12316    | 0.12316    | 0.12316    |   0.0 |  0.16
Other   |            | 0.01112    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6120 ave        6120 max        6120 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:       541312 ave      541312 max      541312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541312
Ave neighs/atom = 135.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.501267248072, Press = 2.00855350814941
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17494.374     -17494.374     -17646.179     -17646.179      293.67804      293.67804      44090.258      44090.258      1402.76        1402.76      
     22000  -17497.772     -17497.772     -17647.675     -17647.675      289.99796      289.99796      44107.069      44107.069      558.85976      558.85976    
Loop time of 74.9558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.821 hours/ns, 13.341 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    | 74.799     | 74.799     | 74.799     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022664   | 0.022664   | 0.022664   |   0.0 |  0.03
Output  | 5.3962e-05 | 5.3962e-05 | 5.3962e-05 |   0.0 |  0.00
Modify  | 0.123      | 0.123      | 0.123      |   0.0 |  0.16
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6145 ave        6145 max        6145 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:       541380 ave      541380 max      541380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541380
Ave neighs/atom = 135.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.435028211657, Press = 1.99669565560672
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17497.772     -17497.772     -17647.675     -17647.675      289.99796      289.99796      44107.069      44107.069      558.85976      558.85976    
     23000  -17496.101     -17496.101     -17646.832     -17646.832      291.6005       291.6005       44115.403      44115.403      314.42766      314.42766    
Loop time of 74.9756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.827 hours/ns, 13.338 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    | 74.819     | 74.819     | 74.819     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022554   | 0.022554   | 0.022554   |   0.0 |  0.03
Output  | 4.7339e-05 | 4.7339e-05 | 4.7339e-05 |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.16
Other   |            | 0.01104    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6106 ave        6106 max        6106 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:       541194 ave      541194 max      541194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541194
Ave neighs/atom = 135.2985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.360106254766, Press = 1.88040511473027
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17496.101     -17496.101     -17646.832     -17646.832      291.6005       291.6005       44115.403      44115.403      314.42766      314.42766    
     24000  -17498.281     -17498.281     -17645.484     -17645.484      284.77416      284.77416      44113.399      44113.399      403.4341       403.4341     
Loop time of 74.9526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.820 hours/ns, 13.342 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    | 74.796     | 74.796     | 74.796     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022694   | 0.022694   | 0.022694   |   0.0 |  0.03
Output  | 5.0585e-05 | 5.0585e-05 | 5.0585e-05 |   0.0 |  0.00
Modify  | 0.12312    | 0.12312    | 0.12312    |   0.0 |  0.16
Other   |            | 0.01113    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6157 ave        6157 max        6157 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:       541142 ave      541142 max      541142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541142
Ave neighs/atom = 135.2855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.272815728295, Press = 1.63458461787369
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17498.281     -17498.281     -17645.484     -17645.484      284.77416      284.77416      44113.399      44113.399      403.4341       403.4341     
     25000  -17493.571     -17493.571     -17646.866     -17646.866      296.55962      296.55962      44124.925      44124.925     -25.354942     -25.354942    
Loop time of 74.9145 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.810 hours/ns, 13.349 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    | 74.758     | 74.758     | 74.758     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022715   | 0.022715   | 0.022715   |   0.0 |  0.03
Output  | 5.317e-05  | 5.317e-05  | 5.317e-05  |   0.0 |  0.00
Modify  | 0.12318    | 0.12318    | 0.12318    |   0.0 |  0.16
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6131 ave        6131 max        6131 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:       541174 ave      541174 max      541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.2935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.208219560682, Press = 1.18304028844175
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17493.571     -17493.571     -17646.866     -17646.866      296.55962      296.55962      44124.925      44124.925     -25.354942     -25.354942    
     26000  -17496.155     -17496.155     -17645.356     -17645.356      288.63885      288.63885      44123.807      44123.807      49.19195       49.19195     
Loop time of 74.9499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.819 hours/ns, 13.342 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    | 74.793     | 74.793     | 74.793     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022646   | 0.022646   | 0.022646   |   0.0 |  0.03
Output  | 5.2659e-05 | 5.2659e-05 | 5.2659e-05 |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.16
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6163 ave        6163 max        6163 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:       541192 ave      541192 max      541192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541192
Ave neighs/atom = 135.298
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.159920041367, Press = 1.14744622909238
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17496.155     -17496.155     -17645.356     -17645.356      288.63885      288.63885      44123.807      44123.807      49.19195       49.19195     
     27000  -17495.197     -17495.197     -17648.255     -17648.255      296.10093      296.10093      44123.31       44123.31      -165.11676     -165.11676    
Loop time of 74.9951 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.832 hours/ns, 13.334 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    | 74.838     | 74.838     | 74.838     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022663   | 0.022663   | 0.022663   |   0.0 |  0.03
Output  | 4.5365e-05 | 4.5365e-05 | 4.5365e-05 |   0.0 |  0.00
Modify  | 0.12308    | 0.12308    | 0.12308    |   0.0 |  0.16
Other   |            | 0.01106    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6148 ave        6148 max        6148 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:       541166 ave      541166 max      541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.2915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.198065211079, Press = 0.992021729669555
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17495.197     -17495.197     -17648.255     -17648.255      296.10093      296.10093      44123.31       44123.31      -165.11676     -165.11676    
     28000  -17488.948     -17488.948     -17643.732     -17643.732      299.43924      299.43924      44142.898      44142.898     -431.65253     -431.65253    
Loop time of 75.021 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.839 hours/ns, 13.330 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    | 74.864     | 74.864     | 74.864     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022789   | 0.022789   | 0.022789   |   0.0 |  0.03
Output  | 4.6618e-05 | 4.6618e-05 | 4.6618e-05 |   0.0 |  0.00
Modify  | 0.12292    | 0.12292    | 0.12292    |   0.0 |  0.16
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6175 ave        6175 max        6175 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:       541042 ave      541042 max      541042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541042
Ave neighs/atom = 135.2605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.234644511027, Press = 1.16738994718
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17488.948     -17488.948     -17643.732     -17643.732      299.43924      299.43924      44142.898      44142.898     -431.65253     -431.65253    
     29000  -17496.615     -17496.615     -17646.614     -17646.614      290.1831       290.1831       44138.89       44138.89      -621.79857     -621.79857    
Loop time of 74.7434 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.762 hours/ns, 13.379 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    | 74.587     | 74.587     | 74.587     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022538   | 0.022538   | 0.022538   |   0.0 |  0.03
Output  | 4.7619e-05 | 4.7619e-05 | 4.7619e-05 |   0.0 |  0.00
Modify  | 0.12274    | 0.12274    | 0.12274    |   0.0 |  0.16
Other   |            | 0.01101    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6102 ave        6102 max        6102 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:       541068 ave      541068 max      541068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541068
Ave neighs/atom = 135.267
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.26951885197, Press = 0.601384788851758
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17496.615     -17496.615     -17646.614     -17646.614      290.1831       290.1831       44138.89       44138.89      -621.79857     -621.79857    
     30000  -17490.421     -17490.421     -17643.61      -17643.61       296.35498      296.35498      44149.001      44149.001     -724.30175     -724.30175    
Loop time of 74.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.805 hours/ns, 13.351 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    | 74.743     | 74.743     | 74.743     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022561   | 0.022561   | 0.022561   |   0.0 |  0.03
Output  | 4.795e-05  | 4.795e-05  | 4.795e-05  |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.16
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6114 ave        6114 max        6114 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:       540888 ave      540888 max      540888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540888
Ave neighs/atom = 135.222
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.336351980239, Press = -0.431950601652753
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17490.421     -17490.421     -17643.61      -17643.61       296.35498      296.35498      44149.001      44149.001     -724.30175     -724.30175    
     31000  -17496.079     -17496.079     -17645.571     -17645.571      289.20129      289.20129      44119.762      44119.762      197.96275      197.96275    
Loop time of 74.9303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.814 hours/ns, 13.346 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    | 74.774     | 74.774     | 74.774     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022431   | 0.022431   | 0.022431   |   0.0 |  0.03
Output  | 4.1989e-05 | 4.1989e-05 | 4.1989e-05 |   0.0 |  0.00
Modify  | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.16
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6100 ave        6100 max        6100 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:       540974 ave      540974 max      540974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540974
Ave neighs/atom = 135.2435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.361202553956, Press = -0.785557106169363
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17496.079     -17496.079     -17645.571     -17645.571      289.20129      289.20129      44119.762      44119.762      197.96275      197.96275    
     32000  -17496.528     -17496.528     -17647.749     -17647.749      292.54704      292.54704      44094.2        44094.2        1096.9376      1096.9376    
Loop time of 74.8434 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.790 hours/ns, 13.361 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    | 74.687     | 74.687     | 74.687     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022814   | 0.022814   | 0.022814   |   0.0 |  0.03
Output  | 4.781e-05  | 4.781e-05  | 4.781e-05  |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.16
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6188 ave        6188 max        6188 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:       541212 ave      541212 max      541212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541212
Ave neighs/atom = 135.303
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.356487443411, Press = -0.601553832557324
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17496.528     -17496.528     -17647.749     -17647.749      292.54704      292.54704      44094.2        44094.2        1096.9376      1096.9376    
     33000  -17494.296     -17494.296     -17645.861     -17645.861      293.21298      293.21298      44072.348      44072.348      2151.4635      2151.4635    
Loop time of 74.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.826 hours/ns, 13.338 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    | 74.816     | 74.816     | 74.816     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022959   | 0.022959   | 0.022959   |   0.0 |  0.03
Output  | 4.7479e-05 | 4.7479e-05 | 4.7479e-05 |   0.0 |  0.00
Modify  | 0.12279    | 0.12279    | 0.12279    |   0.0 |  0.16
Other   |            | 0.01104    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6187 ave        6187 max        6187 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:       541260 ave      541260 max      541260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541260
Ave neighs/atom = 135.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44123.2794372607

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0