# 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 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  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 (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5175609808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5175609808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_856956178669_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8509.4205     -8509.4205     -8580          -8580           273.15         273.15         23483.518      23483.518      3210.2051      3210.2051    
      1000  -8435.9645     -8435.9645     -8504.112      -8504.112       263.73805      263.73805      23735.03       23735.03      -1633.172      -1633.172     
Loop time of 104.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.824 ns/day, 29.139 hours/ns, 9.533 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.37     | 104.37     | 104.37     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080731   | 0.080731   | 0.080731   |   0.0 |  0.08
Output  | 0.00021311 | 0.00021311 | 0.00021311 |   0.0 |  0.00
Modify  | 0.39338    | 0.39338    | 0.39338    |   0.0 |  0.38
Other   |            | 0.05999    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8435.9645     -8435.9645     -8504.112      -8504.112       263.73805      263.73805      23735.03       23735.03      -1633.172      -1633.172     
      2000  -8436.1934     -8436.1934     -8504.6273     -8504.6273      264.84645      264.84645      23705.147      23705.147      384.22124      384.22124    
Loop time of 104.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.830 ns/day, 28.900 hours/ns, 9.612 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.53     | 103.53     | 103.53     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077136   | 0.077136   | 0.077136   |   0.0 |  0.07
Output  | 0.00020706 | 0.00020706 | 0.00020706 |   0.0 |  0.00
Modify  | 0.377      | 0.377      | 0.377      |   0.0 |  0.36
Other   |            | 0.05897    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116746 ave      116746 max      116746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116746
Ave neighs/atom = 58.373
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8436.1934     -8436.1934     -8504.6273     -8504.6273      264.84645      264.84645      23705.147      23705.147      384.22124      384.22124    
      3000  -8437.3673     -8437.3673     -8507.9353     -8507.9353      273.10558      273.10558      23699.07       23699.07       479.45669      479.45669    
Loop time of 96.3085 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.752 hours/ns, 10.383 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.847     | 95.847     | 95.847     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072219   | 0.072219   | 0.072219   |   0.0 |  0.07
Output  | 0.00023455 | 0.00023455 | 0.00023455 |   0.0 |  0.00
Modify  | 0.33458    | 0.33458    | 0.33458    |   0.0 |  0.35
Other   |            | 0.05474    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2950 ave        2950 max        2950 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:       116774 ave      116774 max      116774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116774
Ave neighs/atom = 58.387
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8437.3673     -8437.3673     -8507.9353     -8507.9353      273.10558      273.10558      23699.07       23699.07       479.45669      479.45669    
      4000  -8434.763      -8434.763      -8504.8188     -8504.8188      271.12332      271.12332      23713.377      23713.377     -145.50203     -145.50203    
Loop time of 96.7205 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.867 hours/ns, 10.339 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.254     | 96.254     | 96.254     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073102   | 0.073102   | 0.073102   |   0.0 |  0.08
Output  | 0.00020149 | 0.00020149 | 0.00020149 |   0.0 |  0.00
Modify  | 0.33753    | 0.33753    | 0.33753    |   0.0 |  0.35
Other   |            | 0.05526    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116664 ave      116664 max      116664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116664
Ave neighs/atom = 58.332
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8434.763      -8434.763      -8504.8188     -8504.8188      271.12332      271.12332      23713.377      23713.377     -145.50203     -145.50203    
      5000  -8437.9706     -8437.9706     -8507.9334     -8507.9334      270.76324      270.76324      23696.466      23696.466      512.39743      512.39743    
Loop time of 96.7777 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.883 hours/ns, 10.333 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.309     | 96.309     | 96.309     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074695   | 0.074695   | 0.074695   |   0.0 |  0.08
Output  | 0.00016821 | 0.00016821 | 0.00016821 |   0.0 |  0.00
Modify  | 0.33997    | 0.33997    | 0.33997    |   0.0 |  0.35
Other   |            | 0.05438    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2957 ave        2957 max        2957 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:       116630 ave      116630 max      116630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116630
Ave neighs/atom = 58.315
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 270.903036639528, Press = -148.386613491048
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8437.9706     -8437.9706     -8507.9334     -8507.9334      270.76324      270.76324      23696.466      23696.466      512.39743      512.39743    
      6000  -8435.9883     -8435.9883     -8504.2454     -8504.2454      264.16182      264.16182      23704.561      23704.561      623.51995      623.51995    
Loop time of 96.5658 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.824 hours/ns, 10.356 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.079     | 96.079     | 96.079     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075043   | 0.075043   | 0.075043   |   0.0 |  0.08
Output  | 0.00016605 | 0.00016605 | 0.00016605 |   0.0 |  0.00
Modify  | 0.35741    | 0.35741    | 0.35741    |   0.0 |  0.37
Other   |            | 0.05403    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2953 ave        2953 max        2953 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:       116646 ave      116646 max      116646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116646
Ave neighs/atom = 58.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.713492975076, Press = -7.77804617762737
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8435.9883     -8435.9883     -8504.2454     -8504.2454      264.16182      264.16182      23704.561      23704.561      623.51995      623.51995    
      7000  -8436.2418     -8436.2418     -8507.9277     -8507.9277      277.43164      277.43164      23724.846      23724.846     -1279.2769     -1279.2769    
Loop time of 96.6284 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.841 hours/ns, 10.349 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.142     | 96.142     | 96.142     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073975   | 0.073975   | 0.073975   |   0.0 |  0.08
Output  | 0.00016638 | 0.00016638 | 0.00016638 |   0.0 |  0.00
Modify  | 0.35722    | 0.35722    | 0.35722    |   0.0 |  0.37
Other   |            | 0.05477    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2964 ave        2964 max        2964 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:       116764 ave      116764 max      116764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116764
Ave neighs/atom = 58.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.514931951178, Press = -16.2650539872518
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8436.2418     -8436.2418     -8507.9277     -8507.9277      277.43164      277.43164      23724.846      23724.846     -1279.2769     -1279.2769    
      8000  -8439.2681     -8439.2681     -8509.575      -8509.575       272.09486      272.09486      23678.145      23678.145      1661.9321      1661.9321    
Loop time of 96.139 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.705 hours/ns, 10.402 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.657     | 95.657     | 95.657     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071783   | 0.071783   | 0.071783   |   0.0 |  0.07
Output  | 0.00016616 | 0.00016616 | 0.00016616 |   0.0 |  0.00
Modify  | 0.35516    | 0.35516    | 0.35516    |   0.0 |  0.37
Other   |            | 0.0554     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2950 ave        2950 max        2950 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:       116656 ave      116656 max      116656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116656
Ave neighs/atom = 58.328
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 = 272.217028636993, Press = -7.89563512200885
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8439.2681     -8439.2681     -8509.575      -8509.575       272.09486      272.09486      23678.145      23678.145      1661.9321      1661.9321    
      9000  -8435.0973     -8435.0973     -8506.8513     -8506.8513      277.6956       277.6956       23724.641      23724.641     -1232.9202     -1232.9202    
Loop time of 103.611 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.834 ns/day, 28.781 hours/ns, 9.652 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.08     | 103.08     | 103.08     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077856   | 0.077856   | 0.077856   |   0.0 |  0.08
Output  | 0.00020197 | 0.00020197 | 0.00020197 |   0.0 |  0.00
Modify  | 0.39408    | 0.39408    | 0.39408    |   0.0 |  0.38
Other   |            | 0.05903    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2958 ave        2958 max        2958 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:       116608 ave      116608 max      116608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116608
Ave neighs/atom = 58.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.291277385286, Press = 7.36406616094513
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8435.0973     -8435.0973     -8506.8513     -8506.8513      277.6956       277.6956       23724.641      23724.641     -1232.9202     -1232.9202    
     10000  -8433.4159     -8433.4159     -8502.8897     -8502.8897      268.87064      268.87064      23746.5        23746.5       -1996.5845     -1996.5845    
Loop time of 113.487 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.524 hours/ns, 8.812 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    | 112.9      | 112.9      | 112.9      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082609   | 0.082609   | 0.082609   |   0.0 |  0.07
Output  | 0.00022571 | 0.00022571 | 0.00022571 |   0.0 |  0.00
Modify  | 0.44365    | 0.44365    | 0.44365    |   0.0 |  0.39
Other   |            | 0.06316    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2952 ave        2952 max        2952 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:       116638 ave      116638 max      116638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116638
Ave neighs/atom = 58.319
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.504998265895, Press = -13.1321345581663
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8433.4159     -8433.4159     -8502.8897     -8502.8897      268.87064      268.87064      23746.5        23746.5       -1996.5845     -1996.5845    
     11000  -8436.6435     -8436.6435     -8506.2176     -8506.2176      269.25898      269.25898      23661.784      23661.784      3424.5152      3424.5152    
Loop time of 113.274 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.763 ns/day, 31.465 hours/ns, 8.828 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    | 112.68     | 112.68     | 112.68     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083768   | 0.083768   | 0.083768   |   0.0 |  0.07
Output  | 0.00023087 | 0.00023087 | 0.00023087 |   0.0 |  0.00
Modify  | 0.44628    | 0.44628    | 0.44628    |   0.0 |  0.39
Other   |            | 0.06291    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116648 ave      116648 max      116648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116648
Ave neighs/atom = 58.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.011463816393, Press = -6.95989627518031
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8436.6435     -8436.6435     -8506.2176     -8506.2176      269.25898      269.25898      23661.784      23661.784      3424.5152      3424.5152    
     12000  -8432.8693     -8432.8693     -8505.2379     -8505.2379      280.07395      280.07395      23715.753      23715.753     -101.88638     -101.88638    
Loop time of 108.001 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.800 ns/day, 30.000 hours/ns, 9.259 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.44     | 107.44     | 107.44     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080262   | 0.080262   | 0.080262   |   0.0 |  0.07
Output  | 0.00020488 | 0.00020488 | 0.00020488 |   0.0 |  0.00
Modify  | 0.41674    | 0.41674    | 0.41674    |   0.0 |  0.39
Other   |            | 0.06026    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2959 ave        2959 max        2959 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:       116714 ave      116714 max      116714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116714
Ave neighs/atom = 58.357
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.165871407718, Press = 4.11849724372039
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8432.8693     -8432.8693     -8505.2379     -8505.2379      280.07395      280.07395      23715.753      23715.753     -101.88638     -101.88638    
     13000  -8437.1875     -8437.1875     -8507.5322     -8507.5322      272.24095      272.24095      23717.547      23717.547     -856.88833     -856.88833    
Loop time of 103.68 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.800 hours/ns, 9.645 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.15     | 103.15     | 103.15     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07849    | 0.07849    | 0.07849    |   0.0 |  0.08
Output  | 0.00016799 | 0.00016799 | 0.00016799 |   0.0 |  0.00
Modify  | 0.39669    | 0.39669    | 0.39669    |   0.0 |  0.38
Other   |            | 0.05782    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2950 ave        2950 max        2950 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:       116622 ave      116622 max      116622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116622
Ave neighs/atom = 58.311
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.353425207433, Press = -5.33234392585782
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8437.1875     -8437.1875     -8507.5322     -8507.5322      272.24095      272.24095      23717.547      23717.547     -856.88833     -856.88833    
     14000  -8435.1315     -8435.1315     -8505.1276     -8505.1276      270.89187      270.89187      23699.971      23699.971      1010.5086      1010.5086    
Loop time of 100.292 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.859 hours/ns, 9.971 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.784     | 99.784     | 99.784     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07528    | 0.07528    | 0.07528    |   0.0 |  0.08
Output  | 0.00016924 | 0.00016924 | 0.00016924 |   0.0 |  0.00
Modify  | 0.37557    | 0.37557    | 0.37557    |   0.0 |  0.37
Other   |            | 0.05664    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2947 ave        2947 max        2947 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:       116574 ave      116574 max      116574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116574
Ave neighs/atom = 58.287
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.287896522969, Press = -2.29708973928166
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8435.1315     -8435.1315     -8505.1276     -8505.1276      270.89187      270.89187      23699.971      23699.971      1010.5086      1010.5086    
     15000  -8438.2557     -8438.2557     -8508.1411     -8508.1411      270.4635       270.4635       23705.434      23705.434     -146.56683     -146.56683    
Loop time of 96.4571 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.794 hours/ns, 10.367 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.973     | 95.973     | 95.973     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072838   | 0.072838   | 0.072838   |   0.0 |  0.08
Output  | 0.00019868 | 0.00019868 | 0.00019868 |   0.0 |  0.00
Modify  | 0.35622    | 0.35622    | 0.35622    |   0.0 |  0.37
Other   |            | 0.05466    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116610 ave      116610 max      116610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116610
Ave neighs/atom = 58.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.225104446315, Press = 1.16268380369267
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8438.2557     -8438.2557     -8508.1411     -8508.1411      270.4635       270.4635       23705.434      23705.434     -146.56683     -146.56683    
     16000  -8436.1111     -8436.1111     -8506.9742     -8506.9742      274.24769      274.24769      23736.689      23736.689     -2106.3576     -2106.3576    
Loop time of 96.5105 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.808 hours/ns, 10.362 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.026     | 96.026     | 96.026     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073519   | 0.073519   | 0.073519   |   0.0 |  0.08
Output  | 0.000168   | 0.000168   | 0.000168   |   0.0 |  0.00
Modify  | 0.35575    | 0.35575    | 0.35575    |   0.0 |  0.37
Other   |            | 0.05468    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2962 ave        2962 max        2962 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:       116632 ave      116632 max      116632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116632
Ave neighs/atom = 58.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.98218362361, Press = -6.4272529359209
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8436.1111     -8436.1111     -8506.9742     -8506.9742      274.24769      274.24769      23736.689      23736.689     -2106.3576     -2106.3576    
     17000  -8439.4415     -8439.4415     -8508.036      -8508.036       265.46787      265.46787      23660.57       23660.57       3154.5616      3154.5616    
Loop time of 96.3869 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.774 hours/ns, 10.375 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.904     | 95.904     | 95.904     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072806   | 0.072806   | 0.072806   |   0.0 |  0.08
Output  | 0.00016748 | 0.00016748 | 0.00016748 |   0.0 |  0.00
Modify  | 0.35539    | 0.35539    | 0.35539    |   0.0 |  0.37
Other   |            | 0.05465    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2958 ave        2958 max        2958 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:       116610 ave      116610 max      116610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116610
Ave neighs/atom = 58.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.885464058712, Press = -3.36866226576651
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8439.4415     -8439.4415     -8508.036      -8508.036       265.46787      265.46787      23660.57       23660.57       3154.5616      3154.5616    
     18000  -8435.1307     -8435.1307     -8507.1204     -8507.1204      278.60747      278.60747      23714.894      23714.894     -458.7911      -458.7911     
Loop time of 98.7208 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.875 ns/day, 27.422 hours/ns, 10.130 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.221     | 98.221     | 98.221     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074778   | 0.074778   | 0.074778   |   0.0 |  0.08
Output  | 0.00021778 | 0.00021778 | 0.00021778 |   0.0 |  0.00
Modify  | 0.36959    | 0.36959    | 0.36959    |   0.0 |  0.37
Other   |            | 0.05563    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116634 ave      116634 max      116634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116634
Ave neighs/atom = 58.317
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.841163153664, Press = 3.5096364145665
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8435.1307     -8435.1307     -8507.1204     -8507.1204      278.60747      278.60747      23714.894      23714.894     -458.7911      -458.7911     
     19000  -8437.255      -8437.255      -8507.3118     -8507.3118      271.12696      271.12696      23729.01       23729.01      -1516.758      -1516.758     
Loop time of 105.962 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.815 ns/day, 29.434 hours/ns, 9.437 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.41     | 105.41     | 105.41     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080276   | 0.080276   | 0.080276   |   0.0 |  0.08
Output  | 0.00020106 | 0.00020106 | 0.00020106 |   0.0 |  0.00
Modify  | 0.4106     | 0.4106     | 0.4106     |   0.0 |  0.39
Other   |            | 0.05877    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2966 ave        2966 max        2966 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:       116610 ave      116610 max      116610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116610
Ave neighs/atom = 58.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.843101666268, Press = -2.8575473725628
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8437.255      -8437.255      -8507.3118     -8507.3118      271.12696      271.12696      23729.01       23729.01      -1516.758      -1516.758     
     20000  -8435.8288     -8435.8288     -8506.5737     -8506.5737      273.7902       273.7902       23697.336      23697.336      935.89915      935.89915    
Loop time of 96.5472 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.819 hours/ns, 10.358 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.062     | 96.062     | 96.062     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07364    | 0.07364    | 0.07364    |   0.0 |  0.08
Output  | 0.00016792 | 0.00016792 | 0.00016792 |   0.0 |  0.00
Modify  | 0.35655    | 0.35655    | 0.35655    |   0.0 |  0.37
Other   |            | 0.05482    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2955 ave        2955 max        2955 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:       116608 ave      116608 max      116608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116608
Ave neighs/atom = 58.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.81802521273, Press = -1.95283590289033
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8435.8288     -8435.8288     -8506.5737     -8506.5737      273.7902       273.7902       23697.336      23697.336      935.89915      935.89915    
     21000  -8440.169      -8440.169      -8508.0795     -8508.0795      262.82043      262.82043      23697.258      23697.258      413.52615      413.52615    
Loop time of 109.65 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.788 ns/day, 30.458 hours/ns, 9.120 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    | 109.08     | 109.08     | 109.08     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080385   | 0.080385   | 0.080385   |   0.0 |  0.07
Output  | 0.00016616 | 0.00016616 | 0.00016616 |   0.0 |  0.00
Modify  | 0.42601    | 0.42601    | 0.42601    |   0.0 |  0.39
Other   |            | 0.06106    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116648 ave      116648 max      116648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116648
Ave neighs/atom = 58.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.749294943329, Press = -0.607094298703723
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8440.169      -8440.169      -8508.0795     -8508.0795      262.82043      262.82043      23697.258      23697.258      413.52615      413.52615    
     22000  -8435.6755     -8435.6755     -8506.6933     -8506.6933      274.84594      274.84594      23713.229      23713.229     -242.85043     -242.85043    
Loop time of 113.463 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.518 hours/ns, 8.813 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    | 112.87     | 112.87     | 112.87     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08248    | 0.08248    | 0.08248    |   0.0 |  0.07
Output  | 0.00016702 | 0.00016702 | 0.00016702 |   0.0 |  0.00
Modify  | 0.44358    | 0.44358    | 0.44358    |   0.0 |  0.39
Other   |            | 0.06238    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2948 ave        2948 max        2948 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:       116600 ave      116600 max      116600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116600
Ave neighs/atom = 58.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.723560577127, Press = -1.58359877645801
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8435.6755     -8435.6755     -8506.6933     -8506.6933      274.84594      274.84594      23713.229      23713.229     -242.85043     -242.85043    
     23000  -8438.8842     -8438.8842     -8507.148      -8507.148       264.18798      264.18798      23698.251      23698.251      551.46703      551.46703    
Loop time of 113.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.554 hours/ns, 8.803 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    | 113        | 113        | 113        |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083571   | 0.083571   | 0.083571   |   0.0 |  0.07
Output  | 0.00016819 | 0.00016819 | 0.00016819 |   0.0 |  0.00
Modify  | 0.44384    | 0.44384    | 0.44384    |   0.0 |  0.39
Other   |            | 0.06319    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2954 ave        2954 max        2954 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:       116676 ave      116676 max      116676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116676
Ave neighs/atom = 58.338
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.585348857721, Press = -1.55859081210515
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8438.8842     -8438.8842     -8507.148      -8507.148       264.18798      264.18798      23698.251      23698.251      551.46703      551.46703    
     24000  -8437.1151     -8437.1151     -8507.0125     -8507.0125      270.51037      270.51037      23684.993      23684.993      1637.2421      1637.2421    
Loop time of 113.436 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.762 ns/day, 31.510 hours/ns, 8.816 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    | 112.84     | 112.84     | 112.84     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0823     | 0.0823     | 0.0823     |   0.0 |  0.07
Output  | 0.0001684  | 0.0001684  | 0.0001684  |   0.0 |  0.00
Modify  | 0.44733    | 0.44733    | 0.44733    |   0.0 |  0.39
Other   |            | 0.06257    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116688 ave      116688 max      116688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116688
Ave neighs/atom = 58.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.600844441869, Press = 1.23205218868873
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8437.1151     -8437.1151     -8507.0125     -8507.0125      270.51037      270.51037      23684.993      23684.993      1637.2421      1637.2421    
     25000  -8438.9702     -8438.9702     -8508.744      -8508.744       270.03189      270.03189      23746.969      23746.969     -3249.1608     -3249.1608    
Loop time of 113.648 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.760 ns/day, 31.569 hours/ns, 8.799 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    | 113.06     | 113.06     | 113.06     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082816   | 0.082816   | 0.082816   |   0.0 |  0.07
Output  | 0.00022992 | 0.00022992 | 0.00022992 |   0.0 |  0.00
Modify  | 0.44473    | 0.44473    | 0.44473    |   0.0 |  0.39
Other   |            | 0.06287    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116666 ave      116666 max      116666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116666
Ave neighs/atom = 58.333
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.48501558281, Press = -0.283152823939808
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8438.9702     -8438.9702     -8508.744      -8508.744       270.03189      270.03189      23746.969      23746.969     -3249.1608     -3249.1608    
     26000  -8434.3417     -8434.3417     -8508.004      -8508.004       285.08089      285.08089      23711.204      23711.204     -229.74643     -229.74643    
Loop time of 113.132 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.764 ns/day, 31.426 hours/ns, 8.839 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    | 112.54     | 112.54     | 112.54     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083512   | 0.083512   | 0.083512   |   0.0 |  0.07
Output  | 0.00022922 | 0.00022922 | 0.00022922 |   0.0 |  0.00
Modify  | 0.44413    | 0.44413    | 0.44413    |   0.0 |  0.39
Other   |            | 0.06284    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116582 ave      116582 max      116582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116582
Ave neighs/atom = 58.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.461883539474, Press = -4.31610485042512
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8434.3417     -8434.3417     -8508.004      -8508.004       285.08089      285.08089      23711.204      23711.204     -229.74643     -229.74643    
     27000  -8436.6134     -8436.6134     -8507.5688     -8507.5688      274.60492      274.60492      23690.484      23690.484      1132.688       1132.688     
Loop time of 113.628 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.760 ns/day, 31.563 hours/ns, 8.801 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    | 113.03     | 113.03     | 113.03     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083357   | 0.083357   | 0.083357   |   0.0 |  0.07
Output  | 0.00016692 | 0.00016692 | 0.00016692 |   0.0 |  0.00
Modify  | 0.44647    | 0.44647    | 0.44647    |   0.0 |  0.39
Other   |            | 0.06302    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2955 ave        2955 max        2955 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:       116600 ave      116600 max      116600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116600
Ave neighs/atom = 58.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.456070924172, Press = -0.231727612604693
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8436.6134     -8436.6134     -8507.5688     -8507.5688      274.60492      274.60492      23690.484      23690.484      1132.688       1132.688     
     28000  -8434.8559     -8434.8559     -8508.2732     -8508.2732      284.13265      284.13265      23715.707      23715.707     -693.88788     -693.88788    
Loop time of 113.554 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.543 hours/ns, 8.806 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    | 112.97     | 112.97     | 112.97     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08241    | 0.08241    | 0.08241    |   0.0 |  0.07
Output  | 0.00021232 | 0.00021232 | 0.00021232 |   0.0 |  0.00
Modify  | 0.44127    | 0.44127    | 0.44127    |   0.0 |  0.39
Other   |            | 0.06243    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2948 ave        2948 max        2948 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:       116598 ave      116598 max      116598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116598
Ave neighs/atom = 58.299
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.538158881656, Press = -0.529168171407699
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8434.8559     -8434.8559     -8508.2732     -8508.2732      284.13265      284.13265      23715.707      23715.707     -693.88788     -693.88788    
     29000  -8436.2815     -8436.2815     -8505.0087     -8505.0087      265.98128      265.98128      23705.016      23705.016      480.04628      480.04628    
Loop time of 113.704 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.760 ns/day, 31.584 hours/ns, 8.795 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    | 113.11     | 113.11     | 113.11     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083623   | 0.083623   | 0.083623   |   0.0 |  0.07
Output  | 0.00016748 | 0.00016748 | 0.00016748 |   0.0 |  0.00
Modify  | 0.44506    | 0.44506    | 0.44506    |   0.0 |  0.39
Other   |            | 0.06401    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2954 ave        2954 max        2954 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:       116618 ave      116618 max      116618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116618
Ave neighs/atom = 58.309
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.521853150239, Press = -1.7507439119854
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8436.2815     -8436.2815     -8505.0087     -8505.0087      265.98128      265.98128      23705.016      23705.016      480.04628      480.04628    
     30000  -8437.4676     -8437.4676     -8507.5539     -8507.5539      271.24119      271.24119      23697.082      23697.082      650.23854      650.23854    
Loop time of 113.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.527 hours/ns, 8.811 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.91     | 112.91     | 112.91     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082723   | 0.082723   | 0.082723   |   0.0 |  0.07
Output  | 0.00021326 | 0.00021326 | 0.00021326 |   0.0 |  0.00
Modify  | 0.43851    | 0.43851    | 0.43851    |   0.0 |  0.39
Other   |            | 0.06267    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2955 ave        2955 max        2955 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:       116696 ave      116696 max      116696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116696
Ave neighs/atom = 58.348
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.54778259868, Press = -0.815832820656344
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8437.4676     -8437.4676     -8507.5539     -8507.5539      271.24119      271.24119      23697.082      23697.082      650.23854      650.23854    
     31000  -8429.8647     -8429.8647     -8503.5183     -8503.5183      285.04693      285.04693      23720.254      23720.254     -162.48769     -162.48769    
Loop time of 104.634 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.826 ns/day, 29.065 hours/ns, 9.557 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.1      | 104.1      | 104.1      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07742    | 0.07742    | 0.07742    |   0.0 |  0.07
Output  | 0.00016528 | 0.00016528 | 0.00016528 |   0.0 |  0.00
Modify  | 0.39554    | 0.39554    | 0.39554    |   0.0 |  0.38
Other   |            | 0.059      |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2957 ave        2957 max        2957 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:       116642 ave      116642 max      116642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116642
Ave neighs/atom = 58.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.63703758404, Press = -0.0631694301171569
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8429.8647     -8429.8647     -8503.5183     -8503.5183      285.04693      285.04693      23720.254      23720.254     -162.48769     -162.48769    
     32000  -8438.0198     -8438.0198     -8507.9035     -8507.9035      270.45709      270.45709      23715.693      23715.693     -804.68924     -804.68924    
Loop time of 96.876 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 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    | 96.388     | 96.388     | 96.388     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073188   | 0.073188   | 0.073188   |   0.0 |  0.08
Output  | 0.00016755 | 0.00016755 | 0.00016755 |   0.0 |  0.00
Modify  | 0.35772    | 0.35772    | 0.35772    |   0.0 |  0.37
Other   |            | 0.05685    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116696 ave      116696 max      116696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116696
Ave neighs/atom = 58.348
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.691090784212, Press = -1.72713763864925
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8438.0198     -8438.0198     -8507.9035     -8507.9035      270.45709      270.45709      23715.693      23715.693     -804.68924     -804.68924    
     33000  -8438.8713     -8438.8713     -8508.9176     -8508.9176      271.08627      271.08627      23691.007      23691.007      784.458        784.458      
Loop time of 109.529 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.789 ns/day, 30.425 hours/ns, 9.130 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    | 108.97     | 108.97     | 108.97     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07999    | 0.07999    | 0.07999    |   0.0 |  0.07
Output  | 0.00016836 | 0.00016836 | 0.00016836 |   0.0 |  0.00
Modify  | 0.42246    | 0.42246    | 0.42246    |   0.0 |  0.39
Other   |            | 0.06118    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2948 ave        2948 max        2948 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:       116648 ave      116648 max      116648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116648
Ave neighs/atom = 58.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.696614545563, Press = -1.49138202014318
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8438.8713     -8438.8713     -8508.9176     -8508.9176      271.08627      271.08627      23691.007      23691.007      784.458        784.458      
     34000  -8435.7879     -8435.7879     -8505.7771     -8505.7771      270.86507      270.86507      23704.595      23704.595      372.93655      372.93655    
Loop time of 113.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.764 ns/day, 31.421 hours/ns, 8.841 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.53     | 112.53     | 112.53     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082587   | 0.082587   | 0.082587   |   0.0 |  0.07
Output  | 0.00022877 | 0.00022877 | 0.00022877 |   0.0 |  0.00
Modify  | 0.44479    | 0.44479    | 0.44479    |   0.0 |  0.39
Other   |            | 0.06268    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2948 ave        2948 max        2948 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:       116624 ave      116624 max      116624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116624
Ave neighs/atom = 58.312
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.711312427819, Press = 0.937960895683406
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8435.7879     -8435.7879     -8505.7771     -8505.7771      270.86507      270.86507      23704.595      23704.595      372.93655      372.93655    
     35000  -8433.3963     -8433.3963     -8506.4367     -8506.4367      282.67403      282.67403      23751.344      23751.344     -2802.8665     -2802.8665    
Loop time of 102.942 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.595 hours/ns, 9.714 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.42     | 102.42     | 102.42     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077136   | 0.077136   | 0.077136   |   0.0 |  0.07
Output  | 0.00016875 | 0.00016875 | 0.00016875 |   0.0 |  0.00
Modify  | 0.38986    | 0.38986    | 0.38986    |   0.0 |  0.38
Other   |            | 0.05696    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2947 ave        2947 max        2947 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:       116604 ave      116604 max      116604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116604
Ave neighs/atom = 58.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.760799554314, Press = -2.16651823376417
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8433.3963     -8433.3963     -8506.4367     -8506.4367      282.67403      282.67403      23751.344      23751.344     -2802.8665     -2802.8665    
     36000  -8436.8238     -8436.8238     -8507.2306     -8507.2306      272.4817       272.4817       23679.072      23679.072      1956.3124      1956.3124    
Loop time of 96.6543 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.848 hours/ns, 10.346 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.171     | 96.171     | 96.171     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072484   | 0.072484   | 0.072484   |   0.0 |  0.07
Output  | 0.00016841 | 0.00016841 | 0.00016841 |   0.0 |  0.00
Modify  | 0.35587    | 0.35587    | 0.35587    |   0.0 |  0.37
Other   |            | 0.05456    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2952 ave        2952 max        2952 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:       116588 ave      116588 max      116588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116588
Ave neighs/atom = 58.294
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.828181012291, Press = -2.07263921233381
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8436.8238     -8436.8238     -8507.2306     -8507.2306      272.4817       272.4817       23679.072      23679.072      1956.3124      1956.3124    
     37000  -8437.0943     -8437.0943     -8507.1197     -8507.1197      271.00547      271.00547      23700.87       23700.87       371.36145      371.36145    
Loop time of 96.5528 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.820 hours/ns, 10.357 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.06      | 96.06      | 96.06      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079882   | 0.079882   | 0.079882   |   0.0 |  0.08
Output  | 0.00017484 | 0.00017484 | 0.00017484 |   0.0 |  0.00
Modify  | 0.35894    | 0.35894    | 0.35894    |   0.0 |  0.37
Other   |            | 0.05413    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2963 ave        2963 max        2963 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:       116662 ave      116662 max      116662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116662
Ave neighs/atom = 58.331
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.868931508053, Press = 0.820187454703778
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8437.0943     -8437.0943     -8507.1197     -8507.1197      271.00547      271.00547      23700.87       23700.87       371.36145      371.36145    
     38000  -8436.8031     -8436.8031     -8506.1265     -8506.1265      268.28862      268.28862      23732.274      23732.274     -1705.9123     -1705.9123    
Loop time of 96.57 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.086     | 96.086     | 96.086     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072844   | 0.072844   | 0.072844   |   0.0 |  0.08
Output  | 0.00016824 | 0.00016824 | 0.00016824 |   0.0 |  0.00
Modify  | 0.35516    | 0.35516    | 0.35516    |   0.0 |  0.37
Other   |            | 0.0554     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2964 ave        2964 max        2964 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:       116644 ave      116644 max      116644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116644
Ave neighs/atom = 58.322
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.935044262803, Press = -1.71669470158105
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8436.8031     -8436.8031     -8506.1265     -8506.1265      268.28862      268.28862      23732.274      23732.274     -1705.9123     -1705.9123    
     39000  -8435.3512     -8435.3512     -8506.317      -8506.317       274.64498      274.64498      23687.246      23687.246      1599.6992      1599.6992    
Loop time of 96.3937 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.776 hours/ns, 10.374 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.912     | 95.912     | 95.912     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072083   | 0.072083   | 0.072083   |   0.0 |  0.07
Output  | 0.00016812 | 0.00016812 | 0.00016812 |   0.0 |  0.00
Modify  | 0.35481    | 0.35481    | 0.35481    |   0.0 |  0.37
Other   |            | 0.0547     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116646 ave      116646 max      116646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116646
Ave neighs/atom = 58.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.916715696177, Press = -1.52831902868397
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8435.3512     -8435.3512     -8506.317      -8506.317       274.64498      274.64498      23687.246      23687.246      1599.6992      1599.6992    
     40000  -8432.8485     -8432.8485     -8504.5045     -8504.5045      277.31636      277.31636      23694.31       23694.31       1387.1772      1387.1772    
Loop time of 96.283 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.745 hours/ns, 10.386 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.801     | 95.801     | 95.801     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0727     | 0.0727     | 0.0727     |   0.0 |  0.08
Output  | 0.00016812 | 0.00016812 | 0.00016812 |   0.0 |  0.00
Modify  | 0.35458    | 0.35458    | 0.35458    |   0.0 |  0.37
Other   |            | 0.05498    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2953 ave        2953 max        2953 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:       116686 ave      116686 max      116686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116686
Ave neighs/atom = 58.343
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.977622602836, Press = 3.30341261156884
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -8432.8485     -8432.8485     -8504.5045     -8504.5045      277.31636      277.31636      23694.31       23694.31       1387.1772      1387.1772    
     41000  -8436.4068     -8436.4068     -8505.7707     -8505.7707      268.44517      268.44517      23750.13       23750.13      -2832.9089     -2832.9089    
Loop time of 96.2318 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.731 hours/ns, 10.392 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.75      | 95.75      | 95.75      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072176   | 0.072176   | 0.072176   |   0.0 |  0.08
Output  | 0.00016823 | 0.00016823 | 0.00016823 |   0.0 |  0.00
Modify  | 0.35488    | 0.35488    | 0.35488    |   0.0 |  0.37
Other   |            | 0.05478    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116684 ave      116684 max      116684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116684
Ave neighs/atom = 58.342
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.00100633413, Press = -1.27608098653536
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -8436.4068     -8436.4068     -8505.7707     -8505.7707      268.44517      268.44517      23750.13       23750.13      -2832.9089     -2832.9089    
     42000  -8433.8118     -8433.8118     -8505.6575     -8505.6575      278.05037      278.05037      23699.408      23699.408      860.25785      860.25785    
Loop time of 96.1193 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.700 hours/ns, 10.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.638     | 95.638     | 95.638     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07177    | 0.07177    | 0.07177    |   0.0 |  0.07
Output  | 0.00016811 | 0.00016811 | 0.00016811 |   0.0 |  0.00
Modify  | 0.35487    | 0.35487    | 0.35487    |   0.0 |  0.37
Other   |            | 0.05463    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2945 ave        2945 max        2945 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:       116584 ave      116584 max      116584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116584
Ave neighs/atom = 58.292
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.084842236216, Press = -1.46174901063793
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -8433.8118     -8433.8118     -8505.6575     -8505.6575      278.05037      278.05037      23699.408      23699.408      860.25785      860.25785    
     43000  -8434.7797     -8434.7797     -8504.5505     -8504.5505      270.02019      270.02019      23705.879      23705.879      702.09551      702.09551    
Loop time of 96.2865 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.746 hours/ns, 10.386 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.804     | 95.804     | 95.804     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072652   | 0.072652   | 0.072652   |   0.0 |  0.08
Output  | 0.00016795 | 0.00016795 | 0.00016795 |   0.0 |  0.00
Modify  | 0.35557    | 0.35557    | 0.35557    |   0.0 |  0.37
Other   |            | 0.05448    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2962 ave        2962 max        2962 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:       116636 ave      116636 max      116636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116636
Ave neighs/atom = 58.318
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.072843731782, Press = 0.42492705038143
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -8434.7797     -8434.7797     -8504.5505     -8504.5505      270.02019      270.02019      23705.879      23705.879      702.09551      702.09551    
     44000  -8439.6084     -8439.6084     -8508.8642     -8508.8642      268.02714      268.02714      23723.061      23723.061     -1488.479      -1488.479     
Loop time of 96.5189 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.811 hours/ns, 10.361 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.035     | 96.035     | 96.035     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073493   | 0.073493   | 0.073493   |   0.0 |  0.08
Output  | 0.00016939 | 0.00016939 | 0.00016939 |   0.0 |  0.00
Modify  | 0.3553     | 0.3553     | 0.3553     |   0.0 |  0.37
Other   |            | 0.05475    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2967 ave        2967 max        2967 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:       116688 ave      116688 max      116688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116688
Ave neighs/atom = 58.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.030660634573, Press = -0.877934288091088
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -8439.6084     -8439.6084     -8508.8642     -8508.8642      268.02714      268.02714      23723.061      23723.061     -1488.479      -1488.479     
     45000  -8435.3375     -8435.3375     -8508.6249     -8508.6249      283.62973      283.62973      23694.904      23694.904      689.22121      689.22121    
Loop time of 96.3255 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.757 hours/ns, 10.381 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.842     | 95.842     | 95.842     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072898   | 0.072898   | 0.072898   |   0.0 |  0.08
Output  | 0.00016939 | 0.00016939 | 0.00016939 |   0.0 |  0.00
Modify  | 0.3553     | 0.3553     | 0.3553     |   0.0 |  0.37
Other   |            | 0.05473    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2962 ave        2962 max        2962 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:       116556 ave      116556 max      116556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116556
Ave neighs/atom = 58.278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.988282859684, Press = -1.55263758771999
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -8435.3375     -8435.3375     -8508.6249     -8508.6249      283.62973      283.62973      23694.904      23694.904      689.22121      689.22121    
     46000  -8435.1367     -8435.1367     -8506.4609     -8506.4609      276.03193      276.03193      23678.049      23678.049      2224.8215      2224.8215    
Loop time of 96.3836 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.9       | 95.9       | 95.9       |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073207   | 0.073207   | 0.073207   |   0.0 |  0.08
Output  | 0.00020558 | 0.00020558 | 0.00020558 |   0.0 |  0.00
Modify  | 0.35562    | 0.35562    | 0.35562    |   0.0 |  0.37
Other   |            | 0.05446    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2956 ave        2956 max        2956 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:       116604 ave      116604 max      116604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116604
Ave neighs/atom = 58.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.958993703157, Press = 1.78501343471826
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -8435.1367     -8435.1367     -8506.4609     -8506.4609      276.03193      276.03193      23678.049      23678.049      2224.8215      2224.8215    
     47000  -8437.0615     -8437.0615     -8506.5766     -8506.5766      269.03068      269.03068      23748.587      23748.587     -2878.5051     -2878.5051    
Loop time of 96.4529 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.792 hours/ns, 10.368 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.97      | 95.97      | 95.97      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072634   | 0.072634   | 0.072634   |   0.0 |  0.08
Output  | 0.00016905 | 0.00016905 | 0.00016905 |   0.0 |  0.00
Modify  | 0.35516    | 0.35516    | 0.35516    |   0.0 |  0.37
Other   |            | 0.05457    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2959 ave        2959 max        2959 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:       116708 ave      116708 max      116708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116708
Ave neighs/atom = 58.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.017853843853, Press = -0.564035265059979
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -8437.0615     -8437.0615     -8506.5766     -8506.5766      269.03068      269.03068      23748.587      23748.587     -2878.5051     -2878.5051    
     48000  -8433.6454     -8433.6454     -8505.2291     -8505.2291      277.03638      277.03638      23706.848      23706.848      475.21762      475.21762    
Loop time of 96.3884 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.775 hours/ns, 10.375 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.906     | 95.906     | 95.906     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072456   | 0.072456   | 0.072456   |   0.0 |  0.08
Output  | 0.00016991 | 0.00016991 | 0.00016991 |   0.0 |  0.00
Modify  | 0.35575    | 0.35575    | 0.35575    |   0.0 |  0.37
Other   |            | 0.05415    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116584 ave      116584 max      116584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116584
Ave neighs/atom = 58.292
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.052768624272, Press = -1.15846505724166
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -8433.6454     -8433.6454     -8505.2291     -8505.2291      277.03638      277.03638      23706.848      23706.848      475.21762      475.21762    
     49000  -8437.7708     -8437.7708     -8506.9129     -8506.9129      267.5874       267.5874       23692.34       23692.34       1079.7575      1079.7575    
Loop time of 96.3045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.751 hours/ns, 10.384 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.822     | 95.822     | 95.822     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072793   | 0.072793   | 0.072793   |   0.0 |  0.08
Output  | 0.00016809 | 0.00016809 | 0.00016809 |   0.0 |  0.00
Modify  | 0.35556    | 0.35556    | 0.35556    |   0.0 |  0.37
Other   |            | 0.05402    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2959 ave        2959 max        2959 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:       116650 ave      116650 max      116650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116650
Ave neighs/atom = 58.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23708.0771205042

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0