# 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 5.580486714839936*${_u_distance}
variable latticeconst_converted equal 5.580486714839936*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.58048671483994
Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
pair_coeff * * Ca
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173786.579609503    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173786.579609503*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173786.579609503 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_708495328010_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -7218.8057     -7218.8057     -7360          -7360           273.15         273.15         173786.58      173786.58      867.79964      867.79964    
      1000  -7086.3725     -7086.3725     -7232.0837     -7232.0837      281.88826      281.88826      177404.78      177404.78      172.93748      172.93748    
Loop time of 201.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.878 hours/ns, 4.971 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    | 200        | 200        | 200        |   0.0 | 99.42
Neigh   | 0.28182    | 0.28182    | 0.28182    |   0.0 |  0.14
Comm    | 0.11374    | 0.11374    | 0.11374    |   0.0 |  0.06
Output  | 0.00029018 | 0.00029018 | 0.00029018 |   0.0 |  0.00
Modify  | 0.67219    | 0.67219    | 0.67219    |   0.0 |  0.33
Other   |            | 0.09359    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       196212 ave      196212 max      196212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196212
Ave neighs/atom = 49.053
Neighbor list builds = 8
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7086.3725     -7086.3725     -7232.0837     -7232.0837      281.88826      281.88826      177404.78      177404.78      172.93748      172.93748    
      2000  -7089.218      -7089.218      -7229.9138     -7229.9138      272.18561      272.18561      177559.45      177559.45      30.938842      30.938842    
Loop time of 227.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.298 hours/ns, 4.388 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    | 226.55     | 226.55     | 226.55     |   0.0 | 99.42
Neigh   | 0.29435    | 0.29435    | 0.29435    |   0.0 |  0.13
Comm    | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.05
Output  | 0.00026936 | 0.00026936 | 0.00026936 |   0.0 |  0.00
Modify  | 0.80027    | 0.80027    | 0.80027    |   0.0 |  0.35
Other   |            | 0.1015     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       196636 ave      196636 max      196636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196636
Ave neighs/atom = 49.159
Neighbor list builds = 8
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7089.218      -7089.218      -7229.9138     -7229.9138      272.18561      272.18561      177559.45      177559.45      30.938842      30.938842    
      3000  -7096.2042     -7096.2042     -7231.2178     -7231.2178      261.19311      261.19311      177492.34      177492.34      33.934553      33.934553    
Loop time of 227.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.318 hours/ns, 4.387 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    | 226.65     | 226.65     | 226.65     |   0.0 | 99.43
Neigh   | 0.25762    | 0.25762    | 0.25762    |   0.0 |  0.11
Comm    | 0.12294    | 0.12294    | 0.12294    |   0.0 |  0.05
Output  | 0.00028891 | 0.00028891 | 0.00028891 |   0.0 |  0.00
Modify  | 0.80723    | 0.80723    | 0.80723    |   0.0 |  0.35
Other   |            | 0.1026     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       196964 ave      196964 max      196964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196964
Ave neighs/atom = 49.241
Neighbor list builds = 7
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7096.2042     -7096.2042     -7231.2178     -7231.2178      261.19311      261.19311      177492.34      177492.34      33.934553      33.934553    
      4000  -7084.3048     -7084.3048     -7227.4115     -7227.4115      276.84963      276.84963      177705.84      177705.84     -71.580953     -71.580953    
Loop time of 228.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.397 hours/ns, 4.382 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    | 226.91     | 226.91     | 226.91     |   0.0 | 99.42
Neigh   | 0.2939     | 0.2939     | 0.2939     |   0.0 |  0.13
Comm    | 0.12206    | 0.12206    | 0.12206    |   0.0 |  0.05
Output  | 0.00027376 | 0.00027376 | 0.00027376 |   0.0 |  0.00
Modify  | 0.80342    | 0.80342    | 0.80342    |   0.0 |  0.35
Other   |            | 0.1018     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3822 ave        3822 max        3822 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:       196668 ave      196668 max      196668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196668
Ave neighs/atom = 49.167
Neighbor list builds = 8
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7084.3048     -7084.3048     -7227.4115     -7227.4115      276.84963      276.84963      177705.84      177705.84     -71.580953     -71.580953    
      5000  -7091.6932     -7091.6932     -7232.72       -7232.72        272.82576      272.82576      177462.72      177462.72      66.218917      66.218917    
Loop time of 210.138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.372 hours/ns, 4.759 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    | 209.01     | 209.01     | 209.01     |   0.0 | 99.46
Neigh   | 0.20803    | 0.20803    | 0.20803    |   0.0 |  0.10
Comm    | 0.11402    | 0.11402    | 0.11402    |   0.0 |  0.05
Output  | 0.00019152 | 0.00019152 | 0.00019152 |   0.0 |  0.00
Modify  | 0.71349    | 0.71349    | 0.71349    |   0.0 |  0.34
Other   |            | 0.09489    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       196884 ave      196884 max      196884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196884
Ave neighs/atom = 49.221
Neighbor list builds = 6
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 = 269.46405233916, Press = 192.635706576196
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7091.6932     -7091.6932     -7232.72       -7232.72        272.82576      272.82576      177462.72      177462.72      66.218917      66.218917    
      6000  -7088.1001     -7088.1001     -7225.9376     -7225.9376      266.65604      266.65604      177422.24      177422.24      184.61566      184.61566    
Loop time of 212.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 59.039 hours/ns, 4.705 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    | 211.29     | 211.29     | 211.29     |   0.0 | 99.41
Neigh   | 0.28477    | 0.28477    | 0.28477    |   0.0 |  0.13
Comm    | 0.11583    | 0.11583    | 0.11583    |   0.0 |  0.05
Output  | 0.00023106 | 0.00023106 | 0.00023106 |   0.0 |  0.00
Modify  | 0.75311    | 0.75311    | 0.75311    |   0.0 |  0.35
Other   |            | 0.09479    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       196636 ave      196636 max      196636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196636
Ave neighs/atom = 49.159
Neighbor list builds = 8
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 = 273.189990745555, Press = 15.2406095149829
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7088.1001     -7088.1001     -7225.9376     -7225.9376      266.65604      266.65604      177422.24      177422.24      184.61566      184.61566    
      7000  -7089.9877     -7089.9877     -7234.0408     -7234.0408      278.68054      278.68054      177180.13      177180.13      317.16997      317.16997    
Loop time of 228.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.590 hours/ns, 4.368 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    | 227.56     | 227.56     | 227.56     |   0.0 | 99.40
Neigh   | 0.29658    | 0.29658    | 0.29658    |   0.0 |  0.13
Comm    | 0.12471    | 0.12471    | 0.12471    |   0.0 |  0.05
Output  | 0.00024541 | 0.00024541 | 0.00024541 |   0.0 |  0.00
Modify  | 0.84358    | 0.84358    | 0.84358    |   0.0 |  0.37
Other   |            | 0.1011     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       197094 ave      197094 max      197094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197094
Ave neighs/atom = 49.2735
Neighbor list builds = 8
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 = 273.051677303998, Press = 7.22528277063599
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7089.9877     -7089.9877     -7234.0408     -7234.0408      278.68054      278.68054      177180.13      177180.13      317.16997      317.16997    
      8000  -7089.5447     -7089.5447     -7232.0725     -7232.0725      275.72968      275.72968      177116.79      177116.79      429.08897      429.08897    
Loop time of 229.083 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.634 hours/ns, 4.365 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    | 227.68     | 227.68     | 227.68     |   0.0 | 99.39
Neigh   | 0.33492    | 0.33492    | 0.33492    |   0.0 |  0.15
Comm    | 0.12488    | 0.12488    | 0.12488    |   0.0 |  0.05
Output  | 0.00019528 | 0.00019528 | 0.00019528 |   0.0 |  0.00
Modify  | 0.83732    | 0.83732    | 0.83732    |   0.0 |  0.37
Other   |            | 0.1007     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       197254 ave      197254 max      197254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197254
Ave neighs/atom = 49.3135
Neighbor list builds = 9
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 = 273.096357225098, Press = 2.94280723386565
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7089.5447     -7089.5447     -7232.0725     -7232.0725      275.72968      275.72968      177116.79      177116.79      429.08897      429.08897    
      9000  -7089.8853     -7089.8853     -7232.1571     -7232.1571      275.23435      275.23435      177337.49      177337.49      206.82277      206.82277    
Loop time of 206.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.340 hours/ns, 4.844 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    | 205.21     | 205.21     | 205.21     |   0.0 | 99.41
Neigh   | 0.27951    | 0.27951    | 0.27951    |   0.0 |  0.14
Comm    | 0.11316    | 0.11316    | 0.11316    |   0.0 |  0.05
Output  | 0.00018654 | 0.00018654 | 0.00018654 |   0.0 |  0.00
Modify  | 0.7232     | 0.7232     | 0.7232     |   0.0 |  0.35
Other   |            | 0.09278    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       196302 ave      196302 max      196302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196302
Ave neighs/atom = 49.0755
Neighbor list builds = 8
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 = 273.381240851847, Press = 1.78135708548918
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7089.8853     -7089.8853     -7232.1571     -7232.1571      275.23435      275.23435      177337.49      177337.49      206.82277      206.82277    
     10000  -7089.4647     -7089.4647     -7230.0903     -7230.0903      272.04975      272.04975      177481.46      177481.46      101.14806      101.14806    
Loop time of 201.084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.857 hours/ns, 4.973 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    | 199.91     | 199.91     | 199.91     |   0.0 | 99.42
Neigh   | 0.27629    | 0.27629    | 0.27629    |   0.0 |  0.14
Comm    | 0.11055    | 0.11055    | 0.11055    |   0.0 |  0.05
Output  | 0.00023335 | 0.00023335 | 0.00023335 |   0.0 |  0.00
Modify  | 0.69253    | 0.69253    | 0.69253    |   0.0 |  0.34
Other   |            | 0.09072    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3819 ave        3819 max        3819 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:       196776 ave      196776 max      196776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196776
Ave neighs/atom = 49.194
Neighbor list builds = 8
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 = 273.464536638232, Press = 0.698427122198616
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7089.4647     -7089.4647     -7230.0903     -7230.0903      272.04975      272.04975      177481.46      177481.46      101.14806      101.14806    
     11000  -7085.2529     -7085.2529     -7228.3216     -7228.3216      276.77607      276.77607      177703.23      177703.23     -72.474048     -72.474048    
Loop time of 205.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.007 hours/ns, 4.873 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    | 204.02     | 204.02     | 204.02     |   0.0 | 99.41
Neigh   | 0.27672    | 0.27672    | 0.27672    |   0.0 |  0.13
Comm    | 0.11273    | 0.11273    | 0.11273    |   0.0 |  0.05
Output  | 0.00023471 | 0.00023471 | 0.00023471 |   0.0 |  0.00
Modify  | 0.71758    | 0.71758    | 0.71758    |   0.0 |  0.35
Other   |            | 0.09334    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       196456 ave      196456 max      196456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196456
Ave neighs/atom = 49.114
Neighbor list builds = 8
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 = 273.516173778965, Press = 1.01563863713496
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -7085.2529     -7085.2529     -7228.3216     -7228.3216      276.77607      276.77607      177703.23      177703.23     -72.474048     -72.474048    
     12000  -7084.8798     -7084.8798     -7227.019      -7227.019       274.97793      274.97793      177661.14      177661.14     -11.331274     -11.331274    
Loop time of 228.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.451 hours/ns, 4.378 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    | 227.07     | 227.07     | 227.07     |   0.0 | 99.41
Neigh   | 0.29362    | 0.29362    | 0.29362    |   0.0 |  0.13
Comm    | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.05
Output  | 0.00019012 | 0.00019012 | 0.00019012 |   0.0 |  0.00
Modify  | 0.83556    | 0.83556    | 0.83556    |   0.0 |  0.37
Other   |            | 0.1011     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       196498 ave      196498 max      196498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196498
Ave neighs/atom = 49.1245
Neighbor list builds = 8
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 = 273.580695820085, Press = 1.17608035450574
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7084.8798     -7084.8798     -7227.019      -7227.019       274.97793      274.97793      177661.14      177661.14     -11.331274     -11.331274    
     13000  -7091.1515     -7091.1515     -7233.4242     -7233.4242      275.23605      275.23605      177560.31      177560.31     -42.212822     -42.212822    
Loop time of 227.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.225 hours/ns, 4.393 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    | 226.26     | 226.26     | 226.26     |   0.0 | 99.41
Neigh   | 0.29444    | 0.29444    | 0.29444    |   0.0 |  0.13
Comm    | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.05
Output  | 0.00018787 | 0.00018787 | 0.00018787 |   0.0 |  0.00
Modify  | 0.83265    | 0.83265    | 0.83265    |   0.0 |  0.37
Other   |            | 0.1009     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       196928 ave      196928 max      196928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196928
Ave neighs/atom = 49.232
Neighbor list builds = 8
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 = 273.696586534605, Press = 1.48352971700084
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7091.1515     -7091.1515     -7233.4242     -7233.4242      275.23605      275.23605      177560.31      177560.31     -42.212822     -42.212822    
     14000  -7092.3271     -7092.3271     -7231.8605     -7231.8605      269.93687      269.93687      177525.74      177525.74      1.4493886      1.4493886    
Loop time of 218.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.627 hours/ns, 4.582 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    | 217        | 217        | 217        |   0.0 | 99.43
Neigh   | 0.25225    | 0.25225    | 0.25225    |   0.0 |  0.12
Comm    | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.05
Output  | 0.00050079 | 0.00050079 | 0.00050079 |   0.0 |  0.00
Modify  | 0.78489    | 0.78489    | 0.78489    |   0.0 |  0.36
Other   |            | 0.09822    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 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:       196530 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 49.1325
Neighbor list builds = 7
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 = 273.605931498427, Press = 1.13879663410662
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -7092.3271     -7092.3271     -7231.8605     -7231.8605      269.93687      269.93687      177525.74      177525.74      1.4493886      1.4493886    
     15000  -7090.3456     -7090.3456     -7232.196      -7232.196       274.41929      274.41929      177506.69      177506.69      31.933469      31.933469    
Loop time of 228.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.335 hours/ns, 4.386 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    | 226.69     | 226.69     | 226.69     |   0.0 | 99.42
Neigh   | 0.25798    | 0.25798    | 0.25798    |   0.0 |  0.11
Comm    | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.05
Output  | 0.00019089 | 0.00019089 | 0.00019089 |   0.0 |  0.00
Modify  | 0.83569    | 0.83569    | 0.83569    |   0.0 |  0.37
Other   |            | 0.1013     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3821 ave        3821 max        3821 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:       196706 ave      196706 max      196706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196706
Ave neighs/atom = 49.1765
Neighbor list builds = 7
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 = 273.481121170348, Press = 1.54023827375172
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -7090.3456     -7090.3456     -7232.196      -7232.196       274.41929      274.41929      177506.69      177506.69      31.933469      31.933469    
     16000  -7093.0506     -7093.0506     -7233.9026     -7233.9026      272.48772      272.48772      177373.98      177373.98      136.12864      136.12864    
Loop time of 228.245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.401 hours/ns, 4.381 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    | 226.85     | 226.85     | 226.85     |   0.0 | 99.39
Neigh   | 0.32903    | 0.32903    | 0.32903    |   0.0 |  0.14
Comm    | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.05
Output  | 0.00019585 | 0.00019585 | 0.00019585 |   0.0 |  0.00
Modify  | 0.83753    | 0.83753    | 0.83753    |   0.0 |  0.37
Other   |            | 0.09999    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       196938 ave      196938 max      196938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196938
Ave neighs/atom = 49.2345
Neighbor list builds = 9
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 = 273.501104936974, Press = 1.51044139288077
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -7093.0506     -7093.0506     -7233.9026     -7233.9026      272.48772      272.48772      177373.98      177373.98      136.12864      136.12864    
     17000  -7088.1696     -7088.1696     -7229.2821     -7229.2821      272.99174      272.99174      177256.18      177256.18      347.38876      347.38876    
Loop time of 228.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.455 hours/ns, 4.378 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    | 227.07     | 227.07     | 227.07     |   0.0 | 99.40
Neigh   | 0.29772    | 0.29772    | 0.29772    |   0.0 |  0.13
Comm    | 0.12556    | 0.12556    | 0.12556    |   0.0 |  0.05
Output  | 0.00019454 | 0.00019454 | 0.00019454 |   0.0 |  0.00
Modify  | 0.84098    | 0.84098    | 0.84098    |   0.0 |  0.37
Other   |            | 0.1021     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       196384 ave      196384 max      196384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196384
Ave neighs/atom = 49.096
Neighbor list builds = 8
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 = 273.466093021787, Press = 1.1086478072219
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -7088.1696     -7088.1696     -7229.2821     -7229.2821      272.99174      272.99174      177256.18      177256.18      347.38876      347.38876    
     18000  -7090.4218     -7090.4218     -7230.7605     -7230.7605      271.49457      271.49457      177287.93      177287.93      296.7901       296.7901     
Loop time of 229.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.670 hours/ns, 4.363 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    | 227.81     | 227.81     | 227.81     |   0.0 | 99.39
Neigh   | 0.33264    | 0.33264    | 0.33264    |   0.0 |  0.15
Comm    | 0.12624    | 0.12624    | 0.12624    |   0.0 |  0.06
Output  | 0.00026745 | 0.00026745 | 0.00026745 |   0.0 |  0.00
Modify  | 0.83957    | 0.83957    | 0.83957    |   0.0 |  0.37
Other   |            | 0.1009     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       197074 ave      197074 max      197074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197074
Ave neighs/atom = 49.2685
Neighbor list builds = 9
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 = 273.493818957877, Press = 0.470042193436077
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -7090.4218     -7090.4218     -7230.7605     -7230.7605      271.49457      271.49457      177287.93      177287.93      296.7901       296.7901     
     19000  -7090.9693     -7090.9693     -7230.9808     -7230.9808      270.86179      270.86179      177437.31      177437.31      122.13817      122.13817    
Loop time of 201.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 56.001 hours/ns, 4.960 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    | 200.42     | 200.42     | 200.42     |   0.0 | 99.42
Neigh   | 0.27403    | 0.27403    | 0.27403    |   0.0 |  0.14
Comm    | 0.11132    | 0.11132    | 0.11132    |   0.0 |  0.06
Output  | 0.00026879 | 0.00026879 | 0.00026879 |   0.0 |  0.00
Modify  | 0.69938    | 0.69938    | 0.69938    |   0.0 |  0.35
Other   |            | 0.09324    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       196472 ave      196472 max      196472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196472
Ave neighs/atom = 49.118
Neighbor list builds = 8
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 = 273.43125755642, Press = 0.193554760797792
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -7090.9693     -7090.9693     -7230.9808     -7230.9808      270.86179      270.86179      177437.31      177437.31      122.13817      122.13817    
     20000  -7085.6923     -7085.6923     -7230.2385     -7230.2385      279.63437      279.63437      177590.25      177590.25      33.966059      33.966059    
Loop time of 228.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.404 hours/ns, 4.381 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    | 226.9      | 226.9      | 226.9      |   0.0 | 99.41
Neigh   | 0.29331    | 0.29331    | 0.29331    |   0.0 |  0.13
Comm    | 0.12312    | 0.12312    | 0.12312    |   0.0 |  0.05
Output  | 0.00026865 | 0.00026865 | 0.00026865 |   0.0 |  0.00
Modify  | 0.8369     | 0.8369     | 0.8369     |   0.0 |  0.37
Other   |            | 0.1002     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       196626 ave      196626 max      196626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196626
Ave neighs/atom = 49.1565
Neighbor list builds = 8
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 = 273.505923024337, Press = 0.361408855886682
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -7085.6923     -7085.6923     -7230.2385     -7230.2385      279.63437      279.63437      177590.25      177590.25      33.966059      33.966059    
     21000  -7086.6067     -7086.6067     -7226.2721     -7226.2721      270.1921       270.1921       177611.83      177611.83      53.994783      53.994783    
Loop time of 215.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.400 ns/day, 59.937 hours/ns, 4.635 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    | 214.5      | 214.5      | 214.5      |   0.0 | 99.41
Neigh   | 0.28557    | 0.28557    | 0.28557    |   0.0 |  0.13
Comm    | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.05
Output  | 0.00018818 | 0.00018818 | 0.00018818 |   0.0 |  0.00
Modify  | 0.77431    | 0.77431    | 0.77431    |   0.0 |  0.36
Other   |            | 0.09722    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       196556 ave      196556 max      196556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196556
Ave neighs/atom = 49.139
Neighbor list builds = 8
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 = 273.471295002212, Press = 0.456693938039448
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -7086.6067     -7086.6067     -7226.2721     -7226.2721      270.1921       270.1921       177611.83      177611.83      53.994783      53.994783    
     22000  -7091.7394     -7091.7394     -7232.4832     -7232.4832      272.2785       272.2785       177462.95      177462.95      61.007914      61.007914    
Loop time of 204.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.937 hours/ns, 4.879 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    | 203.77     | 203.77     | 203.77     |   0.0 | 99.41
Neigh   | 0.28176    | 0.28176    | 0.28176    |   0.0 |  0.14
Comm    | 0.11243    | 0.11243    | 0.11243    |   0.0 |  0.05
Output  | 0.0002881  | 0.0002881  | 0.0002881  |   0.0 |  0.00
Modify  | 0.71506    | 0.71506    | 0.71506    |   0.0 |  0.35
Other   |            | 0.09518    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 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:       196916 ave      196916 max      196916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196916
Ave neighs/atom = 49.229
Neighbor list builds = 8
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 = 273.546333160441, Press = 0.410351379749499
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -7091.7394     -7091.7394     -7232.4832     -7232.4832      272.2785       272.2785       177462.95      177462.95      61.007914      61.007914    
     23000  -7091.4792     -7091.4792     -7233.2915     -7233.2915      274.3455       274.3455       177348.87      177348.87      168.04959      168.04959    
Loop time of 228.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.490 hours/ns, 4.375 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    | 227.21     | 227.21     | 227.21     |   0.0 | 99.41
Neigh   | 0.29375    | 0.29375    | 0.29375    |   0.0 |  0.13
Comm    | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.05
Output  | 0.00024453 | 0.00024453 | 0.00024453 |   0.0 |  0.00
Modify  | 0.83737    | 0.83737    | 0.83737    |   0.0 |  0.37
Other   |            | 0.1027     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       196848 ave      196848 max      196848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196848
Ave neighs/atom = 49.212
Neighbor list builds = 8
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 = 273.500202976396, Press = 0.13038010384086
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -7091.4792     -7091.4792     -7233.2915     -7233.2915      274.3455       274.3455       177348.87      177348.87      168.04959      168.04959    
     24000  -7088.5717     -7088.5717     -7232.2725     -7232.2725      277.99883      277.99883      177467.44      177467.44      85.446876      85.446876    
Loop time of 225.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.550 hours/ns, 4.441 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    | 223.84     | 223.84     | 223.84     |   0.0 | 99.41
Neigh   | 0.29045    | 0.29045    | 0.29045    |   0.0 |  0.13
Comm    | 0.12313    | 0.12313    | 0.12313    |   0.0 |  0.05
Output  | 0.00023924 | 0.00023924 | 0.00023924 |   0.0 |  0.00
Modify  | 0.82201    | 0.82201    | 0.82201    |   0.0 |  0.37
Other   |            | 0.101      |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       196748 ave      196748 max      196748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196748
Ave neighs/atom = 49.187
Neighbor list builds = 8
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 = 273.403814362717, Press = -0.196209961084674
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -7088.5717     -7088.5717     -7232.2725     -7232.2725      277.99883      277.99883      177467.44      177467.44      85.446876      85.446876    
     25000  -7090.2494     -7090.2494     -7231.3591     -7231.3591      272.98634      272.98634      177564.89      177564.89      1.4295771      1.4295771    
Loop time of 229.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.661 hours/ns, 4.363 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    | 227.85     | 227.85     | 227.85     |   0.0 | 99.42
Neigh   | 0.25869    | 0.25869    | 0.25869    |   0.0 |  0.11
Comm    | 0.12471    | 0.12471    | 0.12471    |   0.0 |  0.05
Output  | 0.00019032 | 0.00019032 | 0.00019032 |   0.0 |  0.00
Modify  | 0.84444    | 0.84444    | 0.84444    |   0.0 |  0.37
Other   |            | 0.1029     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       196820 ave      196820 max      196820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196820
Ave neighs/atom = 49.205
Neighbor list builds = 7
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 = 273.355135511648, Press = -0.3682196320059
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -7090.2494     -7090.2494     -7231.3591     -7231.3591      272.98634      272.98634      177564.89      177564.89      1.4295771      1.4295771    
     26000  -7095.3203     -7095.3203     -7235.4812     -7235.4812      271.15075      271.15075      177574.99      177574.99     -111.04259     -111.04259    
Loop time of 207.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.703 hours/ns, 4.814 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    | 206.51     | 206.51     | 206.51     |   0.0 | 99.41
Neigh   | 0.28189    | 0.28189    | 0.28189    |   0.0 |  0.14
Comm    | 0.11502    | 0.11502    | 0.11502    |   0.0 |  0.06
Output  | 0.00022847 | 0.00022847 | 0.00022847 |   0.0 |  0.00
Modify  | 0.73055    | 0.73055    | 0.73055    |   0.0 |  0.35
Other   |            | 0.09529    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       196572 ave      196572 max      196572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196572
Ave neighs/atom = 49.143
Neighbor list builds = 8
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
177575.009649937

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0