# 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 4.07293501496315*${_u_distance}
variable latticeconst_converted equal 4.07293501496315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293501496315
Lattice spacing in x,y,z = 4.0729350 4.0729350 4.0729350
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 (40.729350 40.729350 40.729350)
  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 (40.729350 40.729350 40.729350)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_000
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1028941321    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1028941321*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1028941321 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_969318541747_000#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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.129   -11238.129       -11400       -11400       313.15       313.15    67565.103    67565.103     2558.992     2558.992 
    1000   -11066.939   -11066.939     -11225.7     -11225.7    307.13449    307.13449    68940.572    68940.572    360.50267    360.50267 
Loop time of 210.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.599 hours/ns, 4.740 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    | 209.95     | 209.95     | 209.95     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1619     | 0.1619     | 0.1619     |   0.0 |  0.08
Output  | 0.00022205 | 0.00022205 | 0.00022205 |   0.0 |  0.00
Modify  | 0.74443    | 0.74443    | 0.74443    |   0.0 |  0.35
Other   |            | 0.101      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11066.939   -11066.939     -11225.7     -11225.7    307.13449    307.13449    68940.572    68940.572    360.50267    360.50267 
    2000   -11082.472   -11082.472   -11241.932   -11241.932     308.4869     308.4869    68738.505    68738.505    1809.8281    1809.8281 
Loop time of 220.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.254 hours/ns, 4.535 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    | 219.45     | 219.45     | 219.45     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1675     | 0.1675     | 0.1675     |   0.0 |  0.08
Output  | 0.00021512 | 0.00021512 | 0.00021512 |   0.0 |  0.00
Modify  | 0.7972     | 0.7972     | 0.7972     |   0.0 |  0.36
Other   |            | 0.1043     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      267976.0 ave      267976 max      267976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267976
Ave neighs/atom = 66.994000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11082.472   -11082.472   -11241.932   -11241.932     308.4869     308.4869    68738.505    68738.505    1809.8281    1809.8281 
    3000       -11075       -11075   -11241.168   -11241.168     321.4641     321.4641    68899.307    68899.307   -468.26461   -468.26461 
Loop time of 222.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.388 ns/day, 61.858 hours/ns, 4.491 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.61     | 221.61     | 221.61     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16861    | 0.16861    | 0.16861    |   0.0 |  0.08
Output  | 0.00021247 | 0.00021247 | 0.00021247 |   0.0 |  0.00
Modify  | 0.79986    | 0.79986    | 0.79986    |   0.0 |  0.36
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269940.0 ave      269940 max      269940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269940
Ave neighs/atom = 67.485000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000       -11075       -11075   -11241.168   -11241.168     321.4641     321.4641    68899.307    68899.307   -468.26461   -468.26461 
    4000   -11075.779   -11075.779   -11238.601   -11238.601    314.99069    314.99069    68847.463    68847.463    430.90329    430.90329 
Loop time of 212.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.941 hours/ns, 4.713 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    | 211.16     | 211.16     | 211.16     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16503    | 0.16503    | 0.16503    |   0.0 |  0.08
Output  | 0.00021623 | 0.00021623 | 0.00021623 |   0.0 |  0.00
Modify  | 0.75724    | 0.75724    | 0.75724    |   0.0 |  0.36
Other   |            | 0.1023     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268622.0 ave      268622 max      268622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268622
Ave neighs/atom = 67.155500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11075.779   -11075.779   -11238.601   -11238.601    314.99069    314.99069    68847.463    68847.463    430.90329    430.90329 
    5000   -11080.336   -11080.336   -11238.989   -11238.989    306.92416    306.92416    68880.127    68880.127   -220.17237   -220.17237 
Loop time of 193.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.447 ns/day, 53.656 hours/ns, 5.177 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    | 192.25     | 192.25     | 192.25     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15205    | 0.15205    | 0.15205    |   0.0 |  0.08
Output  | 0.00021627 | 0.00021627 | 0.00021627 |   0.0 |  0.00
Modify  | 0.66197    | 0.66197    | 0.66197    |   0.0 |  0.34
Other   |            | 0.09474    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268824.0 ave      268824 max      268824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268824
Ave neighs/atom = 67.206000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.249464177009, Press = 149.769905490021
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11080.336   -11080.336   -11238.989   -11238.989    306.92416    306.92416    68880.127    68880.127   -220.17237   -220.17237 
    6000   -11077.329   -11077.329   -11236.314   -11236.314    307.56836    307.56836    68910.051    68910.051   -404.26544   -404.26544 
Loop time of 189.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.769 hours/ns, 5.264 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    | 189.06     | 189.06     | 189.06     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15095    | 0.15095    | 0.15095    |   0.0 |  0.08
Output  | 0.00017863 | 0.00017863 | 0.00017863 |   0.0 |  0.00
Modify  | 0.66818    | 0.66818    | 0.66818    |   0.0 |  0.35
Other   |            | 0.09275    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268858.0 ave      268858 max      268858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268858
Ave neighs/atom = 67.214500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.896098222794, Press = 16.2307968757866
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11077.329   -11077.329   -11236.314   -11236.314    307.56836    307.56836    68910.051    68910.051   -404.26544   -404.26544 
    7000   -11079.681   -11079.681   -11235.755   -11235.755    301.93644    301.93644    68872.238    68872.238    199.63239    199.63239 
Loop time of 190.362 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.878 hours/ns, 5.253 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    | 189.45     | 189.45     | 189.45     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15151    | 0.15151    | 0.15151    |   0.0 |  0.08
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.66875    | 0.66875    | 0.66875    |   0.0 |  0.35
Other   |            | 0.09359    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268242.0 ave      268242 max      268242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268242
Ave neighs/atom = 67.060500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.853777594748, Press = -14.3853186677263
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11079.681   -11079.681   -11235.755   -11235.755    301.93644    301.93644    68872.238    68872.238    199.63239    199.63239 
    8000    -11081.79    -11081.79    -11242.52    -11242.52    310.94319    310.94319    68805.707    68805.707    654.63015    654.63015 
Loop time of 189.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.747 hours/ns, 5.266 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    | 188.97     | 188.97     | 188.97     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15117    | 0.15117    | 0.15117    |   0.0 |  0.08
Output  | 0.00022945 | 0.00022945 | 0.00022945 |   0.0 |  0.00
Modify  | 0.67028    | 0.67028    | 0.67028    |   0.0 |  0.35
Other   |            | 0.09253    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268626.0 ave      268626 max      268626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268626
Ave neighs/atom = 67.156500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.136635453903, Press = 6.25414062850579
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -11081.79    -11081.79    -11242.52    -11242.52    310.94319    310.94319    68805.707    68805.707    654.63015    654.63015 
    9000   -11076.436   -11076.436   -11236.719   -11236.719    310.07777    310.07777    68909.611    68909.611   -329.10843   -329.10843 
Loop time of 190.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.869 hours/ns, 5.254 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    | 189.42     | 189.42     | 189.42     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15024    | 0.15024    | 0.15024    |   0.0 |  0.08
Output  | 0.00018235 | 0.00018235 | 0.00018235 |   0.0 |  0.00
Modify  | 0.66894    | 0.66894    | 0.66894    |   0.0 |  0.35
Other   |            | 0.09305    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      269520.0 ave      269520 max      269520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269520
Ave neighs/atom = 67.380000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.903138007019, Press = 4.02591784697364
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11076.436   -11076.436   -11236.719   -11236.719    310.07777    310.07777    68909.611    68909.611   -329.10843   -329.10843 
   10000   -11082.075   -11082.075   -11241.872   -11241.872    309.13749    309.13749    68763.647    68763.647    1356.4393    1356.4393 
Loop time of 190.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.852 hours/ns, 5.256 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    | 189.36     | 189.36     | 189.36     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15127    | 0.15127    | 0.15127    |   0.0 |  0.08
Output  | 0.00018123 | 0.00018123 | 0.00018123 |   0.0 |  0.00
Modify  | 0.66697    | 0.66697    | 0.66697    |   0.0 |  0.35
Other   |            | 0.09236    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268440.0 ave      268440 max      268440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268440
Ave neighs/atom = 67.110000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.099042177674, Press = 7.41114574011415
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11082.075   -11082.075   -11241.872   -11241.872    309.13749    309.13749    68763.647    68763.647    1356.4393    1356.4393 
   11000   -11080.288   -11080.288   -11238.461   -11238.461    305.99699    305.99699    68951.368    68951.368   -1135.7623   -1135.7623 
Loop time of 190.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.005 hours/ns, 5.241 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    | 189.91     | 189.91     | 189.91     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15139    | 0.15139    | 0.15139    |   0.0 |  0.08
Output  | 0.00023588 | 0.00023588 | 0.00023588 |   0.0 |  0.00
Modify  | 0.66825    | 0.66825    | 0.66825    |   0.0 |  0.35
Other   |            | 0.09242    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269940.0 ave      269940 max      269940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269940
Ave neighs/atom = 67.485000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.152635566617, Press = 2.46003279047161
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11080.288   -11080.288   -11238.461   -11238.461    305.99699    305.99699    68951.368    68951.368   -1135.7623   -1135.7623 
   12000    -11075.78    -11075.78   -11240.197   -11240.197    318.07733    318.07733    68770.308    68770.308    1491.5132    1491.5132 
Loop time of 190.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.846 hours/ns, 5.256 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    | 189.33     | 189.33     | 189.33     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15176    | 0.15176    | 0.15176    |   0.0 |  0.08
Output  | 0.00018116 | 0.00018116 | 0.00018116 |   0.0 |  0.00
Modify  | 0.66819    | 0.66819    | 0.66819    |   0.0 |  0.35
Other   |            | 0.09255    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268058.0 ave      268058 max      268058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268058
Ave neighs/atom = 67.014500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.935249769938, Press = -2.5256893222168
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -11075.78    -11075.78   -11240.197   -11240.197    318.07733    318.07733    68770.308    68770.308    1491.5132    1491.5132 
   13000    -11080.53    -11080.53   -11239.429   -11239.429    307.40083    307.40083    68903.717    68903.717   -501.74613   -501.74613 
Loop time of 189.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.710 hours/ns, 5.270 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    | 188.85     | 188.85     | 188.85     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14942    | 0.14942    | 0.14942    |   0.0 |  0.08
Output  | 0.0002158  | 0.0002158  | 0.0002158  |   0.0 |  0.00
Modify  | 0.66694    | 0.66694    | 0.66694    |   0.0 |  0.35
Other   |            | 0.09351    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269838.0 ave      269838 max      269838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269838
Ave neighs/atom = 67.459500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.892858906968, Press = 5.39526385363929
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -11080.53    -11080.53   -11239.429   -11239.429    307.40083    307.40083    68903.717    68903.717   -501.74613   -501.74613 
   14000   -11078.782   -11078.782   -11236.628   -11236.628    305.36242    305.36242    68872.254    68872.254    276.39658    276.39658 
Loop time of 214.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.535 hours/ns, 4.666 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    | 213.26     | 213.26     | 213.26     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16599    | 0.16599    | 0.16599    |   0.0 |  0.08
Output  | 0.0002342  | 0.0002342  | 0.0002342  |   0.0 |  0.00
Modify  | 0.79366    | 0.79366    | 0.79366    |   0.0 |  0.37
Other   |            | 0.104      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268382.0 ave      268382 max      268382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268382
Ave neighs/atom = 67.095500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.684636042609, Press = 2.50105419602291
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11078.782   -11078.782   -11236.628   -11236.628    305.36242    305.36242    68872.254    68872.254    276.39658    276.39658 
   15000     -11082.1     -11082.1   -11243.862   -11243.862    312.93934    312.93934    68786.069    68786.069    845.70377    845.70377 
Loop time of 209.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.412 ns/day, 58.291 hours/ns, 4.765 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    | 208.81     | 208.81     | 208.81     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.08
Output  | 0.00049144 | 0.00049144 | 0.00049144 |   0.0 |  0.00
Modify  | 0.76839    | 0.76839    | 0.76839    |   0.0 |  0.37
Other   |            | 0.1015     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268766.0 ave      268766 max      268766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268766
Ave neighs/atom = 67.191500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.780111738804, Press = -2.12974043944326
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -11082.1     -11082.1   -11243.862   -11243.862    312.93934    312.93934    68786.069    68786.069    845.70377    845.70377 
   16000   -11075.348   -11075.348   -11238.855   -11238.855     316.3145     316.3145    68922.406    68922.406    -648.6316    -648.6316 
Loop time of 222.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.741 hours/ns, 4.499 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    | 221.16     | 221.16     | 221.16     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16904    | 0.16904    | 0.16904    |   0.0 |  0.08
Output  | 0.00023345 | 0.00023345 | 0.00023345 |   0.0 |  0.00
Modify  | 0.83213    | 0.83213    | 0.83213    |   0.0 |  0.37
Other   |            | 0.1051     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269754.0 ave      269754 max      269754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269754
Ave neighs/atom = 67.438500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.62578681027, Press = 2.21380775151689
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11075.348   -11075.348   -11238.855   -11238.855     316.3145     316.3145    68922.406    68922.406    -648.6316    -648.6316 
   17000    -11079.66    -11079.66    -11240.49    -11240.49    311.13636    311.13636     68830.69     68830.69     522.2517     522.2517 
Loop time of 220.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.341 hours/ns, 4.528 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    | 219.73     | 219.73     | 219.73     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16692    | 0.16692    | 0.16692    |   0.0 |  0.08
Output  | 0.00018215 | 0.00018215 | 0.00018215 |   0.0 |  0.00
Modify  | 0.82388    | 0.82388    | 0.82388    |   0.0 |  0.37
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268426.0 ave      268426 max      268426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268426
Ave neighs/atom = 67.106500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.634589485758, Press = 1.84101804269879
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11079.66    -11079.66    -11240.49    -11240.49    311.13636    311.13636     68830.69     68830.69     522.2517     522.2517 
   18000       -11076       -11076   -11239.332   -11239.332    315.97762    315.97762    68926.717    68926.717   -659.96109   -659.96109 
Loop time of 201.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.015 hours/ns, 4.959 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    | 200.67     | 200.67     | 200.67     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15425    | 0.15425    | 0.15425    |   0.0 |  0.08
Output  | 0.00017797 | 0.00017797 | 0.00017797 |   0.0 |  0.00
Modify  | 0.73244    | 0.73244    | 0.73244    |   0.0 |  0.36
Other   |            | 0.09947    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269170.0 ave      269170 max      269170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269170
Ave neighs/atom = 67.292500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.605209050202, Press = -0.670960302805303
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000       -11076       -11076   -11239.332   -11239.332    315.97762    315.97762    68926.717    68926.717   -659.96109   -659.96109 
   19000   -11078.441   -11078.441   -11238.532   -11238.532    309.70763    309.70763    68835.827    68835.827    624.24947    624.24947 
Loop time of 188.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.355 hours/ns, 5.306 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    | 187.57     | 187.57     | 187.57     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14482    | 0.14482    | 0.14482    |   0.0 |  0.08
Output  | 0.00017561 | 0.00017561 | 0.00017561 |   0.0 |  0.00
Modify  | 0.66479    | 0.66479    | 0.66479    |   0.0 |  0.35
Other   |            | 0.09525    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268210.0 ave      268210 max      268210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268210
Ave neighs/atom = 67.052500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.568611708238, Press = 2.64463382970612
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11078.441   -11078.441   -11238.532   -11238.532    309.70763    309.70763    68835.827    68835.827    624.24947    624.24947 
   20000   -11080.404   -11080.404   -11241.287   -11241.287    311.23861    311.23861    68862.307    68862.307   -101.80068   -101.80068 
Loop time of 213.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.405 ns/day, 59.225 hours/ns, 4.690 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    | 212.16     | 212.16     | 212.16     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16272    | 0.16272    | 0.16272    |   0.0 |  0.08
Output  | 0.00023334 | 0.00023334 | 0.00023334 |   0.0 |  0.00
Modify  | 0.78671    | 0.78671    | 0.78671    |   0.0 |  0.37
Other   |            | 0.1044     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      269088.0 ave      269088 max      269088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269088
Ave neighs/atom = 67.272000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.640433915408, Press = -0.878429437001118
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11080.404   -11080.404   -11241.287   -11241.287    311.23861    311.23861    68862.307    68862.307   -101.80068   -101.80068 
   21000    -11076.88    -11076.88   -11238.768   -11238.768     313.1837     313.1837    68879.687    68879.687   -55.196436   -55.196436 
Loop time of 221.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.490 hours/ns, 4.517 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    | 220.25     | 220.25     | 220.25     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16996    | 0.16996    | 0.16996    |   0.0 |  0.08
Output  | 0.00017702 | 0.00017702 | 0.00017702 |   0.0 |  0.00
Modify  | 0.83546    | 0.83546    | 0.83546    |   0.0 |  0.38
Other   |            | 0.1049     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268750.0 ave      268750 max      268750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268750
Ave neighs/atom = 67.187500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.62085639759, Press = 0.61190472596918
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -11076.88    -11076.88   -11238.768   -11238.768     313.1837     313.1837    68879.687    68879.687   -55.196436   -55.196436 
   22000   -11071.889   -11071.889   -11236.751   -11236.751    318.93651    318.93651    68945.171    68945.171   -819.96822   -819.96822 
Loop time of 222.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.684 hours/ns, 4.503 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    | 220.95     | 220.95     | 220.95     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17219    | 0.17219    | 0.17219    |   0.0 |  0.08
Output  | 0.00018056 | 0.00018056 | 0.00018056 |   0.0 |  0.00
Modify  | 0.83339    | 0.83339    | 0.83339    |   0.0 |  0.38
Other   |            | 0.1061     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268654.0 ave      268654 max      268654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268654
Ave neighs/atom = 67.163500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.763665887693, Press = 0.072114160372472
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11071.889   -11071.889   -11236.751   -11236.751    318.93651    318.93651    68945.171    68945.171   -819.96822   -819.96822 
   23000   -11078.139   -11078.139   -11239.366   -11239.366    311.90445    311.90445    68835.776    68835.776    636.83744    636.83744 
Loop time of 196.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.531 hours/ns, 5.094 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    | 195.35     | 195.35     | 195.35     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15557    | 0.15557    | 0.15557    |   0.0 |  0.08
Output  | 0.00022936 | 0.00022936 | 0.00022936 |   0.0 |  0.00
Modify  | 0.70663    | 0.70663    | 0.70663    |   0.0 |  0.36
Other   |            | 0.09658    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268090.0 ave      268090 max      268090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268090
Ave neighs/atom = 67.022500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.806881684572, Press = 0.195441373226964
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11078.139   -11078.139   -11239.366   -11239.366    311.90445    311.90445    68835.776    68835.776    636.83744    636.83744 
   24000   -11077.477   -11077.477   -11238.692   -11238.692    311.88212    311.88212    68901.669    68901.669   -352.75917   -352.75917 
Loop time of 221.72 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.589 hours/ns, 4.510 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    | 220.6      | 220.6      | 220.6      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1721     | 0.1721     | 0.1721     |   0.0 |  0.08
Output  | 0.00018373 | 0.00018373 | 0.00018373 |   0.0 |  0.00
Modify  | 0.84407    | 0.84407    | 0.84407    |   0.0 |  0.38
Other   |            | 0.108      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      269034.0 ave      269034 max      269034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269034
Ave neighs/atom = 67.258500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.691561318652, Press = 0.724535103854792
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11077.477   -11077.477   -11238.692   -11238.692    311.88212    311.88212    68901.669    68901.669   -352.75917   -352.75917 
   25000   -11078.072   -11078.072   -11241.133   -11241.133    315.45333    315.45333    68820.404    68820.404    645.12152    645.12152 
Loop time of 203.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.664 hours/ns, 4.902 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    | 202.99     | 202.99     | 202.99     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15991    | 0.15991    | 0.15991    |   0.0 |  0.08
Output  | 0.00018024 | 0.00018024 | 0.00018024 |   0.0 |  0.00
Modify  | 0.74033    | 0.74033    | 0.74033    |   0.0 |  0.36
Other   |            | 0.09904    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      268424.0 ave      268424 max      268424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268424
Ave neighs/atom = 67.106000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.7303011896, Press = 0.738008105260371
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11078.072   -11078.072   -11241.133   -11241.133    315.45333    315.45333    68820.404    68820.404    645.12152    645.12152 
   26000   -11076.745   -11076.745    -11235.62    -11235.62    307.35419    307.35419    68926.228    68926.228   -469.29959   -469.29959 
Loop time of 210.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.546 hours/ns, 4.745 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    | 209.73     | 209.73     | 209.73     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16402    | 0.16402    | 0.16402    |   0.0 |  0.08
Output  | 0.00024161 | 0.00024161 | 0.00024161 |   0.0 |  0.00
Modify  | 0.77291    | 0.77291    | 0.77291    |   0.0 |  0.37
Other   |            | 0.1016     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269064.0 ave      269064 max      269064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269064
Ave neighs/atom = 67.266000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.732923311478, Press = -0.273321145498805
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11076.745   -11076.745    -11235.62    -11235.62    307.35419    307.35419    68926.228    68926.228   -469.29959   -469.29959 
   27000   -11080.775   -11080.775   -11240.842   -11240.842    309.65934    309.65934    68877.771    68877.771   -109.92919   -109.92919 
Loop time of 222.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.766 hours/ns, 4.497 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.25     | 221.25     | 221.25     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17241    | 0.17241    | 0.17241    |   0.0 |  0.08
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.83285    | 0.83285    | 0.83285    |   0.0 |  0.37
Other   |            | 0.1059     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      268266.0 ave      268266 max      268266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268266
Ave neighs/atom = 67.066500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.696297222018, Press = 1.13770028096889
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11080.775   -11080.775   -11240.842   -11240.842    309.65934    309.65934    68877.771    68877.771   -109.92919   -109.92919 
   28000   -11077.803   -11077.803     -11240.8     -11240.8    315.32915    315.32915    68856.774    68856.774    176.14937    176.14937 
Loop time of 190.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.878 hours/ns, 5.253 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    | 189.44     | 189.44     | 189.44     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15133    | 0.15133    | 0.15133    |   0.0 |  0.08
Output  | 0.00018027 | 0.00018027 | 0.00018027 |   0.0 |  0.00
Modify  | 0.67144    | 0.67144    | 0.67144    |   0.0 |  0.35
Other   |            | 0.09385    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268790.0 ave      268790 max      268790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268790
Ave neighs/atom = 67.197500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.787795797544, Press = 0.592576616823066
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11077.803   -11077.803     -11240.8     -11240.8    315.32915    315.32915    68856.774    68856.774    176.14937    176.14937 
   29000    -11075.67    -11075.67   -11238.653   -11238.653    315.30014    315.30014    68926.229    68926.229   -611.87286   -611.87286 
Loop time of 190.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.040 hours/ns, 5.237 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    | 190.02     | 190.02     | 190.02     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15372    | 0.15372    | 0.15372    |   0.0 |  0.08
Output  | 0.00018153 | 0.00018153 | 0.00018153 |   0.0 |  0.00
Modify  | 0.67339    | 0.67339    | 0.67339    |   0.0 |  0.35
Other   |            | 0.09242    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      269052.0 ave      269052 max      269052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269052
Ave neighs/atom = 67.263000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.84351926758, Press = -1.44439336334474
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -11075.67    -11075.67   -11238.653   -11238.653    315.30014    315.30014    68926.229    68926.229   -611.87286   -611.87286 
   30000   -11075.938   -11075.938   -11239.946   -11239.946    317.28508    317.28508    68818.323    68818.323    860.87891    860.87891 
Loop time of 194.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.897 hours/ns, 5.154 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    | 193.08     | 193.08     | 193.08     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15426    | 0.15426    | 0.15426    |   0.0 |  0.08
Output  | 0.00017586 | 0.00017586 | 0.00017586 |   0.0 |  0.00
Modify  | 0.69589    | 0.69589    | 0.69589    |   0.0 |  0.36
Other   |            | 0.09582    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      268018.0 ave      268018 max      268018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268018
Ave neighs/atom = 67.004500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.962494782509, Press = 2.16060296658736
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11075.938   -11075.938   -11239.946   -11239.946    317.28508    317.28508    68818.323    68818.323    860.87891    860.87891 
   31000   -11079.487   -11079.487   -11240.062   -11240.062    310.64287    310.64287     68905.03     68905.03   -491.98655   -491.98655 
Loop time of 189.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.702 hours/ns, 5.271 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    | 188.82     | 188.82     | 188.82     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14737    | 0.14737    | 0.14737    |   0.0 |  0.08
Output  | 0.00017706 | 0.00017706 | 0.00017706 |   0.0 |  0.00
Modify  | 0.66772    | 0.66772    | 0.66772    |   0.0 |  0.35
Other   |            | 0.09423    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      269456.0 ave      269456 max      269456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269456
Ave neighs/atom = 67.364000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68872.6098373116

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0