# 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 = (0.0000000 0.0000000 0.0000000) 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 = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867)
  create_atoms CPU = 0.005 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_001
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_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  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 196.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.565 hours/ns, 5.091 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    | 195.3      | 195.3      | 195.3      |   0.0 | 99.42
Neigh   | 0.27808    | 0.27808    | 0.27808    |   0.0 |  0.14
Comm    | 0.11029    | 0.11029    | 0.11029    |   0.0 |  0.06
Output  | 0.00022107 | 0.00022107 | 0.00022107 |   0.0 |  0.00
Modify  | 0.64918    | 0.64918    | 0.64918    |   0.0 |  0.33
Other   |            | 0.09271    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196212.0 ave      196212 max      196212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196212
Ave neighs/atom = 49.053000
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
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 194.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.959 hours/ns, 5.148 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    | 193.15     | 193.15     | 193.15     |   0.0 | 99.43
Neigh   | 0.27171    | 0.27171    | 0.27171    |   0.0 |  0.14
Comm    | 0.10684    | 0.10684    | 0.10684    |   0.0 |  0.06
Output  | 0.0002487  | 0.0002487  | 0.0002487  |   0.0 |  0.00
Modify  | 0.63352    | 0.63352    | 0.63352    |   0.0 |  0.33
Other   |            | 0.09201    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196636.0 ave      196636 max      196636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196636
Ave neighs/atom = 49.159000
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
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 194.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.982 hours/ns, 5.146 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    | 193.27     | 193.27     | 193.27     |   0.0 | 99.45
Neigh   | 0.23848    | 0.23848    | 0.23848    |   0.0 |  0.12
Comm    | 0.10679    | 0.10679    | 0.10679    |   0.0 |  0.05
Output  | 0.00021163 | 0.00021163 | 0.00021163 |   0.0 |  0.00
Modify  | 0.63228    | 0.63228    | 0.63228    |   0.0 |  0.33
Other   |            | 0.09152    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196964.0 ave      196964 max      196964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196964
Ave neighs/atom = 49.241000
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
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 194.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.002 hours/ns, 5.144 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    | 193.31     | 193.31     | 193.31     |   0.0 | 99.43
Neigh   | 0.27204    | 0.27204    | 0.27204    |   0.0 |  0.14
Comm    | 0.10635    | 0.10635    | 0.10635    |   0.0 |  0.05
Output  | 0.00021198 | 0.00021198 | 0.00021198 |   0.0 |  0.00
Modify  | 0.63142    | 0.63142    | 0.63142    |   0.0 |  0.32
Other   |            | 0.09076    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3822.00 ave        3822 max        3822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196668.0 ave      196668 max      196668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196668
Ave neighs/atom = 49.167000
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
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 194.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.917 hours/ns, 5.152 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    | 193.07     | 193.07     | 193.07     |   0.0 | 99.47
Neigh   | 0.20389    | 0.20389    | 0.20389    |   0.0 |  0.11
Comm    | 0.10519    | 0.10519    | 0.10519    |   0.0 |  0.05
Output  | 0.00017438 | 0.00017438 | 0.00017438 |   0.0 |  0.00
Modify  | 0.63348    | 0.63348    | 0.63348    |   0.0 |  0.33
Other   |            | 0.09172    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196884.0 ave      196884 max      196884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196884
Ave neighs/atom = 49.221000
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
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 194.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.925 hours/ns, 5.151 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    | 193.01     | 193.01     | 193.01     |   0.0 | 99.42
Neigh   | 0.27177    | 0.27177    | 0.27177    |   0.0 |  0.14
Comm    | 0.1071     | 0.1071     | 0.1071     |   0.0 |  0.06
Output  | 0.00017503 | 0.00017503 | 0.00017503 |   0.0 |  0.00
Modify  | 0.65382    | 0.65382    | 0.65382    |   0.0 |  0.34
Other   |            | 0.09039    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196636.0 ave      196636 max      196636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196636
Ave neighs/atom = 49.159000
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
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 194.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.967 hours/ns, 5.147 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    | 193.16     | 193.16     | 193.16     |   0.0 | 99.42
Neigh   | 0.27243    | 0.27243    | 0.27243    |   0.0 |  0.14
Comm    | 0.10702    | 0.10702    | 0.10702    |   0.0 |  0.06
Output  | 0.00017448 | 0.00017448 | 0.00017448 |   0.0 |  0.00
Modify  | 0.65504    | 0.65504    | 0.65504    |   0.0 |  0.34
Other   |            | 0.08933    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197094.0 ave      197094 max      197094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197094
Ave neighs/atom = 49.273500
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
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 194.507 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.030 hours/ns, 5.141 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    | 193.35     | 193.35     | 193.35     |   0.0 | 99.40
Neigh   | 0.30584    | 0.30584    | 0.30584    |   0.0 |  0.16
Comm    | 0.10684    | 0.10684    | 0.10684    |   0.0 |  0.05
Output  | 0.0001768  | 0.0001768  | 0.0001768  |   0.0 |  0.00
Modify  | 0.65575    | 0.65575    | 0.65575    |   0.0 |  0.34
Other   |            | 0.09001    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197254.0 ave      197254 max      197254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197254
Ave neighs/atom = 49.313500
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
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 194.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 53.996 hours/ns, 5.144 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    | 193.26     | 193.26     | 193.26     |   0.0 | 99.42
Neigh   | 0.27222    | 0.27222    | 0.27222    |   0.0 |  0.14
Comm    | 0.10704    | 0.10704    | 0.10704    |   0.0 |  0.06
Output  | 0.00017303 | 0.00017303 | 0.00017303 |   0.0 |  0.00
Modify  | 0.65431    | 0.65431    | 0.65431    |   0.0 |  0.34
Other   |            | 0.09031    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3818.00 ave        3818 max        3818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196302.0 ave      196302 max      196302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196302
Ave neighs/atom = 49.075500
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
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 194.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.021 hours/ns, 5.142 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    | 193.35     | 193.35     | 193.35     |   0.0 | 99.42
Neigh   | 0.27229    | 0.27229    | 0.27229    |   0.0 |  0.14
Comm    | 0.10723    | 0.10723    | 0.10723    |   0.0 |  0.06
Output  | 0.000173   | 0.000173   | 0.000173   |   0.0 |  0.00
Modify  | 0.65403    | 0.65403    | 0.65403    |   0.0 |  0.34
Other   |            | 0.08996    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3819.00 ave        3819 max        3819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196776.0 ave      196776 max      196776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196776
Ave neighs/atom = 49.194000
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
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 194.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.022 hours/ns, 5.142 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    | 193.36     | 193.36     | 193.36     |   0.0 | 99.42
Neigh   | 0.27222    | 0.27222    | 0.27222    |   0.0 |  0.14
Comm    | 0.10652    | 0.10652    | 0.10652    |   0.0 |  0.05
Output  | 0.00017589 | 0.00017589 | 0.00017589 |   0.0 |  0.00
Modify  | 0.65426    | 0.65426    | 0.65426    |   0.0 |  0.34
Other   |            | 0.09043    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196456.0 ave      196456 max      196456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196456
Ave neighs/atom = 49.114000
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
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 194.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.034 hours/ns, 5.141 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    | 193.4      | 193.4      | 193.4      |   0.0 | 99.42
Neigh   | 0.2718     | 0.2718     | 0.2718     |   0.0 |  0.14
Comm    | 0.10665    | 0.10665    | 0.10665    |   0.0 |  0.05
Output  | 0.0001744  | 0.0001744  | 0.0001744  |   0.0 |  0.00
Modify  | 0.65407    | 0.65407    | 0.65407    |   0.0 |  0.34
Other   |            | 0.09026    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196498.0 ave      196498 max      196498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196498
Ave neighs/atom = 49.124500
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
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 194.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.933 hours/ns, 5.150 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    | 193.04     | 193.04     | 193.04     |   0.0 | 99.42
Neigh   | 0.27182    | 0.27182    | 0.27182    |   0.0 |  0.14
Comm    | 0.10629    | 0.10629    | 0.10629    |   0.0 |  0.05
Output  | 0.00017409 | 0.00017409 | 0.00017409 |   0.0 |  0.00
Modify  | 0.65434    | 0.65434    | 0.65434    |   0.0 |  0.34
Other   |            | 0.09068    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196928.0 ave      196928 max      196928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196928
Ave neighs/atom = 49.232000
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
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 194.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.980 hours/ns, 5.146 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    | 193.24     | 193.24     | 193.24     |   0.0 | 99.44
Neigh   | 0.23811    | 0.23811    | 0.23811    |   0.0 |  0.12
Comm    | 0.10589    | 0.10589    | 0.10589    |   0.0 |  0.05
Output  | 0.00017515 | 0.00017515 | 0.00017515 |   0.0 |  0.00
Modify  | 0.65474    | 0.65474    | 0.65474    |   0.0 |  0.34
Other   |            | 0.09022    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3817.00 ave        3817 max        3817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196530.0 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 49.132500
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
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 205.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.031 hours/ns, 4.871 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    | 204.14     | 204.14     | 204.14     |   0.0 | 99.43
Neigh   | 0.25227    | 0.25227    | 0.25227    |   0.0 |  0.12
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.06
Output  | 0.00017535 | 0.00017535 | 0.00017535 |   0.0 |  0.00
Modify  | 0.71444    | 0.71444    | 0.71444    |   0.0 |  0.35
Other   |            | 0.09298    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3821.00 ave        3821 max        3821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196706.0 ave      196706 max      196706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196706
Ave neighs/atom = 49.176500
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
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 206.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.446 hours/ns, 4.835 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    | 205.56     | 205.56     | 205.56     |   0.0 | 99.40
Neigh   | 0.31711    | 0.31711    | 0.31711    |   0.0 |  0.15
Comm    | 0.11584    | 0.11584    | 0.11584    |   0.0 |  0.06
Output  | 0.00024976 | 0.00024976 | 0.00024976 |   0.0 |  0.00
Modify  | 0.71975    | 0.71975    | 0.71975    |   0.0 |  0.35
Other   |            | 0.09122    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196938.0 ave      196938 max      196938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196938
Ave neighs/atom = 49.234500
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
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 226.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.382 ns/day, 62.808 hours/ns, 4.423 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    | 224.75     | 224.75     | 224.75     |   0.0 | 99.40
Neigh   | 0.29577    | 0.29577    | 0.29577    |   0.0 |  0.13
Comm    | 0.12426    | 0.12426    | 0.12426    |   0.0 |  0.05
Output  | 0.00017458 | 0.00017458 | 0.00017458 |   0.0 |  0.00
Modify  | 0.83365    | 0.83365    | 0.83365    |   0.0 |  0.37
Other   |            | 0.09943    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196384.0 ave      196384 max      196384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196384
Ave neighs/atom = 49.096000
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
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 227.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 63.060 hours/ns, 4.405 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    | 225.62     | 225.62     | 225.62     |   0.0 | 99.39
Neigh   | 0.33059    | 0.33059    | 0.33059    |   0.0 |  0.15
Comm    | 0.12534    | 0.12534    | 0.12534    |   0.0 |  0.06
Output  | 0.00017361 | 0.00017361 | 0.00017361 |   0.0 |  0.00
Modify  | 0.83825    | 0.83825    | 0.83825    |   0.0 |  0.37
Other   |            | 0.09827    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197074.0 ave      197074 max      197074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197074
Ave neighs/atom = 49.268500
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
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 200.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.680 hours/ns, 4.989 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    | 199.28     | 199.28     | 199.28     |   0.0 | 99.42
Neigh   | 0.27456    | 0.27456    | 0.27456    |   0.0 |  0.14
Comm    | 0.10998    | 0.10998    | 0.10998    |   0.0 |  0.05
Output  | 0.00017533 | 0.00017533 | 0.00017533 |   0.0 |  0.00
Modify  | 0.68659    | 0.68659    | 0.68659    |   0.0 |  0.34
Other   |            | 0.09232    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196472.0 ave      196472 max      196472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196472
Ave neighs/atom = 49.118000
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
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 194.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.073 hours/ns, 5.137 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    | 193.54     | 193.54     | 193.54     |   0.0 | 99.42
Neigh   | 0.27237    | 0.27237    | 0.27237    |   0.0 |  0.14
Comm    | 0.10669    | 0.10669    | 0.10669    |   0.0 |  0.05
Output  | 0.00017417 | 0.00017417 | 0.00017417 |   0.0 |  0.00
Modify  | 0.6551     | 0.6551     | 0.6551     |   0.0 |  0.34
Other   |            | 0.09168    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3814.00 ave        3814 max        3814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196626.0 ave      196626 max      196626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196626
Ave neighs/atom = 49.156500
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
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 194.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.149 hours/ns, 5.130 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    | 193.81     | 193.81     | 193.81     |   0.0 | 99.42
Neigh   | 0.27268    | 0.27268    | 0.27268    |   0.0 |  0.14
Comm    | 0.10703    | 0.10703    | 0.10703    |   0.0 |  0.05
Output  | 0.0001757  | 0.0001757  | 0.0001757  |   0.0 |  0.00
Modify  | 0.65756    | 0.65756    | 0.65756    |   0.0 |  0.34
Other   |            | 0.09053    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3818.00 ave        3818 max        3818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196556.0 ave      196556 max      196556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196556
Ave neighs/atom = 49.139000
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
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 194.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.102 hours/ns, 5.134 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    | 193.64     | 193.64     | 193.64     |   0.0 | 99.42
Neigh   | 0.2722     | 0.2722     | 0.2722     |   0.0 |  0.14
Comm    | 0.10654    | 0.10654    | 0.10654    |   0.0 |  0.05
Output  | 0.00017616 | 0.00017616 | 0.00017616 |   0.0 |  0.00
Modify  | 0.65836    | 0.65836    | 0.65836    |   0.0 |  0.34
Other   |            | 0.09032    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3817.00 ave        3817 max        3817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196916.0 ave      196916 max      196916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196916
Ave neighs/atom = 49.229000
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
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 225.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.549 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    | 223.85     | 223.85     | 223.85     |   0.0 | 99.41
Neigh   | 0.29578    | 0.29578    | 0.29578    |   0.0 |  0.13
Comm    | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.05
Output  | 0.00024302 | 0.00024302 | 0.00024302 |   0.0 |  0.00
Modify  | 0.8119     | 0.8119     | 0.8119     |   0.0 |  0.36
Other   |            | 0.09917    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196848.0 ave      196848 max      196848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196848
Ave neighs/atom = 49.212000
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
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 217.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.538 hours/ns, 4.588 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    | 216.65     | 216.65     | 216.65     |   0.0 | 99.41
Neigh   | 0.28683    | 0.28683    | 0.28683    |   0.0 |  0.13
Comm    | 0.11946    | 0.11946    | 0.11946    |   0.0 |  0.05
Output  | 0.00017586 | 0.00017586 | 0.00017586 |   0.0 |  0.00
Modify  | 0.77997    | 0.77997    | 0.77997    |   0.0 |  0.36
Other   |            | 0.0975     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196748.0 ave      196748 max      196748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196748
Ave neighs/atom = 49.187000
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
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 198.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.040 hours/ns, 5.047 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    | 197.03     | 197.03     | 197.03     |   0.0 | 99.44
Neigh   | 0.24212    | 0.24212    | 0.24212    |   0.0 |  0.12
Comm    | 0.10916    | 0.10916    | 0.10916    |   0.0 |  0.06
Output  | 0.00017337 | 0.00017337 | 0.00017337 |   0.0 |  0.00
Modify  | 0.67226    | 0.67226    | 0.67226    |   0.0 |  0.34
Other   |            | 0.09085    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3816.00 ave        3816 max        3816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196820.0 ave      196820 max      196820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196820
Ave neighs/atom = 49.205000
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
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 222.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.757 hours/ns, 4.498 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    | 221        | 221        | 221        |   0.0 | 99.41
Neigh   | 0.29341    | 0.29341    | 0.29341    |   0.0 |  0.13
Comm    | 0.12179    | 0.12179    | 0.12179    |   0.0 |  0.05
Output  | 0.00017764 | 0.00017764 | 0.00017764 |   0.0 |  0.00
Modify  | 0.80716    | 0.80716    | 0.80716    |   0.0 |  0.36
Other   |            | 0.09871    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3815.00 ave        3815 max        3815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      196572.0 ave      196572 max      196572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196572
Ave neighs/atom = 49.143000
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