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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.520013511180878*${_u_distance}
variable latticeconst_converted equal 3.520013511180878*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001351118088
Lattice spacing in x,y,z = 3.5200135 3.5200135 3.5200135
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 (35.200135 35.200135 35.200135)
  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 (35.200135 35.200135 35.200135)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.7102287345    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7102287345*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7102287345 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_871937946490_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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17624.281   -17624.281    -17796.49    -17796.49       333.15       333.15     43614.71     43614.71    4217.4868    4217.4868 
    1000   -17437.635   -17437.635   -17612.881   -17612.881    339.02486    339.02486    44028.583    44028.583   -2239.1696   -2239.1696 
Loop time of 35.8907 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.407 ns/day, 9.970 hours/ns, 27.862 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.5       | 35.5       | 35.5       |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064333   | 0.064333   | 0.064333   |   0.0 |  0.18
Output  | 0.00032456 | 0.00032456 | 0.00032456 |   0.0 |  0.00
Modify  | 0.2803     | 0.2803     | 0.2803     |   0.0 |  0.78
Other   |            | 0.04615    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17437.635   -17437.635   -17612.881   -17612.881    339.02486    339.02486    44028.583    44028.583   -2239.1696   -2239.1696 
    2000   -17451.549   -17451.549   -17614.078   -17614.078    314.42426    314.42426    43938.318    43938.318    649.63026    649.63026 
Loop time of 38.9796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.828 hours/ns, 25.654 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    | 38.525     | 38.525     | 38.525     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074512   | 0.074512   | 0.074512   |   0.0 |  0.19
Output  | 0.00013527 | 0.00013527 | 0.00013527 |   0.0 |  0.00
Modify  | 0.32154    | 0.32154    | 0.32154    |   0.0 |  0.82
Other   |            | 0.05831    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900660.0 ave      900660 max      900660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900660
Ave neighs/atom = 225.16500
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17451.549   -17451.549   -17614.078   -17614.078    314.42426    314.42426    43938.318    43938.318    649.63026    649.63026 
    3000   -17445.811   -17445.811   -17619.117   -17619.117    335.27248    335.27248     43946.66     43946.66    553.54202    553.54202 
Loop time of 38.1836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.263 ns/day, 10.607 hours/ns, 26.189 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.753     | 37.753     | 37.753     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070675   | 0.070675   | 0.070675   |   0.0 |  0.19
Output  | 0.00013278 | 0.00013278 | 0.00013278 |   0.0 |  0.00
Modify  | 0.30643    | 0.30643    | 0.30643    |   0.0 |  0.80
Other   |            | 0.05361    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901428.0 ave      901428 max      901428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901428
Ave neighs/atom = 225.35700
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17445.811   -17445.811   -17619.117   -17619.117    335.27248    335.27248     43946.66     43946.66    553.54202    553.54202 
    4000   -17446.353   -17446.353   -17623.522   -17623.522    342.74615    342.74615    43978.486    43978.486   -944.90842   -944.90842 
Loop time of 36.8101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.347 ns/day, 10.225 hours/ns, 27.166 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    | 36.421     | 36.421     | 36.421     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064287   | 0.064287   | 0.064287   |   0.0 |  0.17
Output  | 0.00013165 | 0.00013165 | 0.00013165 |   0.0 |  0.00
Modify  | 0.27948    | 0.27948    | 0.27948    |   0.0 |  0.76
Other   |            | 0.04521    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900870.0 ave      900870 max      900870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900870
Ave neighs/atom = 225.21750
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17446.353   -17446.353   -17623.522   -17623.522    342.74615    342.74615    43978.486    43978.486   -944.90842   -944.90842 
    5000   -17449.869   -17449.869   -17620.246   -17620.246    329.60678    329.60678     43924.97     43924.97    1146.5683    1146.5683 
Loop time of 36.7592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.211 hours/ns, 27.204 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    | 36.371     | 36.371     | 36.371     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063846   | 0.063846   | 0.063846   |   0.0 |  0.17
Output  | 6.886e-05  | 6.886e-05  | 6.886e-05  |   0.0 |  0.00
Modify  | 0.27918    | 0.27918    | 0.27918    |   0.0 |  0.76
Other   |            | 0.04498    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900972.0 ave      900972 max      900972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900972
Ave neighs/atom = 225.24300
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 = 333.07666168161, Press = 227.911639370861
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17449.869   -17449.869   -17620.246   -17620.246    329.60678    329.60678     43924.97     43924.97    1146.5683    1146.5683 
    6000    -17445.01    -17445.01   -17621.788   -17621.788    341.99052    341.99052    43988.761    43988.761   -1199.3635   -1199.3635 
Loop time of 37.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.325 ns/day, 10.322 hours/ns, 26.910 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    | 36.745     | 36.745     | 36.745     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065918   | 0.065918   | 0.065918   |   0.0 |  0.18
Output  | 0.00014391 | 0.00014391 | 0.00014391 |   0.0 |  0.00
Modify  | 0.29907    | 0.29907    | 0.29907    |   0.0 |  0.80
Other   |            | 0.05087    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901204.0 ave      901204 max      901204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901204
Ave neighs/atom = 225.30100
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 = 332.672471049564, Press = -55.3981084749043
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17445.01    -17445.01   -17621.788   -17621.788    341.99052    341.99052    43988.761    43988.761   -1199.3635   -1199.3635 
    7000   -17451.728   -17451.728   -17618.695   -17618.695    323.00734    323.00734    43954.317    43954.317    8.7849383    8.7849383 
Loop time of 38.3735 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.252 ns/day, 10.659 hours/ns, 26.060 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    | 37.925     | 37.925     | 37.925     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06998    | 0.06998    | 0.06998    |   0.0 |  0.18
Output  | 0.00020155 | 0.00020155 | 0.00020155 |   0.0 |  0.00
Modify  | 0.32251    | 0.32251    | 0.32251    |   0.0 |  0.84
Other   |            | 0.05579    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900646.0 ave      900646 max      900646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900646
Ave neighs/atom = 225.16150
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 = 333.123977296826, Press = 39.4233025027716
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17451.728   -17451.728   -17618.695   -17618.695    323.00734    323.00734    43954.317    43954.317    8.7849383    8.7849383 
    8000   -17446.893   -17446.893   -17621.706   -17621.706    338.18805    338.18805    43926.113    43926.113    1124.8904    1124.8904 
Loop time of 38.3217 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.645 hours/ns, 26.095 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    | 37.879     | 37.879     | 37.879     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069796   | 0.069796   | 0.069796   |   0.0 |  0.18
Output  | 9.6219e-05 | 9.6219e-05 | 9.6219e-05 |   0.0 |  0.00
Modify  | 0.31873    | 0.31873    | 0.31873    |   0.0 |  0.83
Other   |            | 0.05376    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901412.0 ave      901412 max      901412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901412
Ave neighs/atom = 225.35300
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 = 332.973590774752, Press = -15.0220546918369
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17446.893   -17446.893   -17621.706   -17621.706    338.18805    338.18805    43926.113    43926.113    1124.8904    1124.8904 
    9000   -17454.153   -17454.153   -17623.164   -17623.164    326.96423    326.96423    43981.514    43981.514   -1295.9756   -1295.9756 
Loop time of 37.0627 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.331 ns/day, 10.295 hours/ns, 26.981 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    | 36.657     | 36.657     | 36.657     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064983   | 0.064983   | 0.064983   |   0.0 |  0.18
Output  | 0.00021881 | 0.00021881 | 0.00021881 |   0.0 |  0.00
Modify  | 0.29301    | 0.29301    | 0.29301    |   0.0 |  0.79
Other   |            | 0.0478     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901306.0 ave      901306 max      901306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901306
Ave neighs/atom = 225.32650
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 = 332.675201476711, Press = 3.39743911359586
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17454.153   -17454.153   -17623.164   -17623.164    326.96423    326.96423    43981.514    43981.514   -1295.9756   -1295.9756 
   10000   -17447.921   -17447.921   -17618.436   -17618.436    329.87163    329.87163     43928.41     43928.41    1182.0694    1182.0694 
Loop time of 37.1932 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.323 ns/day, 10.331 hours/ns, 26.887 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    | 36.786     | 36.786     | 36.786     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065116   | 0.065116   | 0.065116   |   0.0 |  0.18
Output  | 0.00011955 | 0.00011955 | 0.00011955 |   0.0 |  0.00
Modify  | 0.29481    | 0.29481    | 0.29481    |   0.0 |  0.79
Other   |            | 0.04744    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900826.0 ave      900826 max      900826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900826
Ave neighs/atom = 225.20650
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 = 332.792982903002, Press = 6.35886980620082
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17447.921   -17447.921   -17618.436   -17618.436    329.87163    329.87163     43928.41     43928.41    1182.0694    1182.0694 
   11000   -17451.309   -17451.309   -17623.646   -17623.646    333.39726    333.39726    43964.347    43964.347   -486.00157   -486.00157 
Loop time of 37.4839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.305 ns/day, 10.412 hours/ns, 26.678 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    | 37.07      | 37.07      | 37.07      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065927   | 0.065927   | 0.065927   |   0.0 |  0.18
Output  | 9.502e-05  | 9.502e-05  | 9.502e-05  |   0.0 |  0.00
Modify  | 0.29947    | 0.29947    | 0.29947    |   0.0 |  0.80
Other   |            | 0.04798    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901440.0 ave      901440 max      901440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901440
Ave neighs/atom = 225.36000
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 = 332.930957027171, Press = -4.35040299824352
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17451.309   -17451.309   -17623.646   -17623.646    333.39726    333.39726    43964.347    43964.347   -486.00157   -486.00157 
   12000   -17443.699   -17443.699   -17619.447   -17619.447     339.9966     339.9966    43962.049    43962.049   -118.38493   -118.38493 
Loop time of 37.0888 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.302 hours/ns, 26.962 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    | 36.684     | 36.684     | 36.684     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064456   | 0.064456   | 0.064456   |   0.0 |  0.17
Output  | 7.4716e-05 | 7.4716e-05 | 7.4716e-05 |   0.0 |  0.00
Modify  | 0.29328    | 0.29328    | 0.29328    |   0.0 |  0.79
Other   |            | 0.04727    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900712.0 ave      900712 max      900712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900712
Ave neighs/atom = 225.17800
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 = 332.966688161067, Press = 5.12232267564989
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17443.699   -17443.699   -17619.447   -17619.447     339.9966     339.9966    43962.049    43962.049   -118.38493   -118.38493 
   13000   -17447.907   -17447.907   -17621.517   -17621.517    335.85856    335.85856      43924.4      43924.4    1158.2905    1158.2905 
Loop time of 37.2047 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.322 ns/day, 10.335 hours/ns, 26.878 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    | 36.791     | 36.791     | 36.791     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065552   | 0.065552   | 0.065552   |   0.0 |  0.18
Output  | 0.00011219 | 0.00011219 | 0.00011219 |   0.0 |  0.00
Modify  | 0.29956    | 0.29956    | 0.29956    |   0.0 |  0.81
Other   |            | 0.04869    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901056.0 ave      901056 max      901056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901056
Ave neighs/atom = 225.26400
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 = 332.82580917315, Press = -3.28703537381311
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17447.907   -17447.907   -17621.517   -17621.517    335.85856    335.85856      43924.4      43924.4    1158.2905    1158.2905 
   14000   -17445.625   -17445.625   -17616.125   -17616.125    329.84507    329.84507    44029.623    44029.623   -2690.8972   -2690.8972 
Loop time of 37.2305 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.342 hours/ns, 26.860 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    | 36.826     | 36.826     | 36.826     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06481    | 0.06481    | 0.06481    |   0.0 |  0.17
Output  | 0.00010967 | 0.00010967 | 0.00010967 |   0.0 |  0.00
Modify  | 0.29271    | 0.29271    | 0.29271    |   0.0 |  0.79
Other   |            | 0.04694    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901440.0 ave      901440 max      901440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901440
Ave neighs/atom = 225.36000
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 = 332.756621738296, Press = 3.8393797848244
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17445.625   -17445.625   -17616.125   -17616.125    329.84507    329.84507    44029.623    44029.623   -2690.8972   -2690.8972 
   15000   -17454.512   -17454.512    -17622.77    -17622.77    325.50652    325.50652    43888.836    43888.836    2444.1226    2444.1226 
Loop time of 37.2213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.339 hours/ns, 26.866 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    | 36.815     | 36.815     | 36.815     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065108   | 0.065108   | 0.065108   |   0.0 |  0.17
Output  | 0.00014801 | 0.00014801 | 0.00014801 |   0.0 |  0.00
Modify  | 0.29401    | 0.29401    | 0.29401    |   0.0 |  0.79
Other   |            | 0.04718    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900666.0 ave      900666 max      900666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900666
Ave neighs/atom = 225.16650
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 = 332.77139065024, Press = 1.79385350717074
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17454.512   -17454.512    -17622.77    -17622.77    325.50652    325.50652    43888.836    43888.836    2444.1226    2444.1226 
   16000   -17446.719   -17446.719   -17620.955   -17620.955    337.07235    337.07235    43973.136    43973.136   -604.40205   -604.40205 
Loop time of 37.3411 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.373 hours/ns, 26.780 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    | 36.933     | 36.933     | 36.933     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065186   | 0.065186   | 0.065186   |   0.0 |  0.17
Output  | 0.00011826 | 0.00011826 | 0.00011826 |   0.0 |  0.00
Modify  | 0.29582    | 0.29582    | 0.29582    |   0.0 |  0.79
Other   |            | 0.04732    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901782.0 ave      901782 max      901782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901782
Ave neighs/atom = 225.44550
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 = 332.646619101768, Press = -1.28238901946118
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17446.719   -17446.719   -17620.955   -17620.955    337.07235    337.07235    43973.136    43973.136   -604.40205   -604.40205 
   17000   -17450.929   -17450.929   -17619.084   -17619.084    325.30868    325.30868    43944.133    43944.133    382.78634    382.78634 
Loop time of 37.1381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.316 hours/ns, 26.927 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    | 36.733     | 36.733     | 36.733     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064635   | 0.064635   | 0.064635   |   0.0 |  0.17
Output  | 0.00010663 | 0.00010663 | 0.00010663 |   0.0 |  0.00
Modify  | 0.29408    | 0.29408    | 0.29408    |   0.0 |  0.79
Other   |            | 0.04673    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901032.0 ave      901032 max      901032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901032
Ave neighs/atom = 225.25800
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 = 332.697793439429, Press = 2.11896604500768
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17450.929   -17450.929   -17619.084   -17619.084    325.30868    325.30868    43944.133    43944.133    382.78634    382.78634 
   18000   -17448.233   -17448.233   -17618.095   -17618.095    328.60882    328.60882    43951.814    43951.814    250.64178    250.64178 
Loop time of 36.5126 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.142 hours/ns, 27.388 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.119     | 36.119     | 36.119     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063002   | 0.063002   | 0.063002   |   0.0 |  0.17
Output  | 7.421e-05  | 7.421e-05  | 7.421e-05  |   0.0 |  0.00
Modify  | 0.28742    | 0.28742    | 0.28742    |   0.0 |  0.79
Other   |            | 0.04348    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901286.0 ave      901286 max      901286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901286
Ave neighs/atom = 225.32150
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 = 332.826116128701, Press = -3.18774275986413
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17448.233   -17448.233   -17618.095   -17618.095    328.60882    328.60882    43951.814    43951.814    250.64178    250.64178 
   19000   -17445.873   -17445.873   -17618.176   -17618.176    333.33176    333.33176    43999.522    43999.522    -1578.313    -1578.313 
Loop time of 36.3596 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.376 ns/day, 10.100 hours/ns, 27.503 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    | 35.97      | 35.97      | 35.97      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062515   | 0.062515   | 0.062515   |   0.0 |  0.17
Output  | 0.00010578 | 0.00010578 | 0.00010578 |   0.0 |  0.00
Modify  | 0.28334    | 0.28334    | 0.28334    |   0.0 |  0.78
Other   |            | 0.04324    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901474.0 ave      901474 max      901474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901474
Ave neighs/atom = 225.36850
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 = 332.827891285958, Press = 4.03433377444926
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17445.873   -17445.873   -17618.176   -17618.176    333.33176    333.33176    43999.522    43999.522    -1578.313    -1578.313 
   20000   -17452.086   -17452.086   -17622.983   -17622.983    330.61206    330.61206    43889.619    43889.619    2499.4792    2499.4792 
Loop time of 36.2298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.064 hours/ns, 27.602 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    | 35.843     | 35.843     | 35.843     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062298   | 0.062298   | 0.062298   |   0.0 |  0.17
Output  | 7.572e-05  | 7.572e-05  | 7.572e-05  |   0.0 |  0.00
Modify  | 0.28106    | 0.28106    | 0.28106    |   0.0 |  0.78
Other   |            | 0.0433     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900834.0 ave      900834 max      900834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900834
Ave neighs/atom = 225.20850
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 = 332.872750509833, Press = -1.37441812787533
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17452.086   -17452.086   -17622.983   -17622.983    330.61206    330.61206    43889.619    43889.619    2499.4792    2499.4792 
   21000   -17448.495   -17448.495   -17621.489   -17621.489    334.66974    334.66974    43986.132    43986.132   -1248.8391   -1248.8391 
Loop time of 36.0744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.021 hours/ns, 27.720 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    | 35.688     | 35.688     | 35.688     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062277   | 0.062277   | 0.062277   |   0.0 |  0.17
Output  | 0.00010322 | 0.00010322 | 0.00010322 |   0.0 |  0.00
Modify  | 0.28077    | 0.28077    | 0.28077    |   0.0 |  0.78
Other   |            | 0.04314    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901734.0 ave      901734 max      901734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901734
Ave neighs/atom = 225.43350
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 = 332.900825856927, Press = -0.317692719743638
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17448.495   -17448.495   -17621.489   -17621.489    334.66974    334.66974    43986.132    43986.132   -1248.8391   -1248.8391 
   22000   -17449.984   -17449.984   -17620.997   -17620.997    330.83596    330.83596    43945.641    43945.641    424.01617    424.01617 
Loop time of 36.1225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.034 hours/ns, 27.684 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    | 35.727     | 35.727     | 35.727     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062838   | 0.062838   | 0.062838   |   0.0 |  0.17
Output  | 9.8713e-05 | 9.8713e-05 | 9.8713e-05 |   0.0 |  0.00
Modify  | 0.28608    | 0.28608    | 0.28608    |   0.0 |  0.79
Other   |            | 0.04672    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900822.0 ave      900822 max      900822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900822
Ave neighs/atom = 225.20550
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 = 332.949693462571, Press = 1.2781054659748
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17449.984   -17449.984   -17620.997   -17620.997    330.83596    330.83596    43945.641    43945.641    424.01617    424.01617 
   23000   -17448.083   -17448.083   -17620.599   -17620.599     333.7443     333.7443    43961.522    43961.522   -241.39474   -241.39474 
Loop time of 36.0639 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.396 ns/day, 10.018 hours/ns, 27.729 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    | 35.677     | 35.677     | 35.677     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062165   | 0.062165   | 0.062165   |   0.0 |  0.17
Output  | 7.3569e-05 | 7.3569e-05 | 7.3569e-05 |   0.0 |  0.00
Modify  | 0.28188    | 0.28188    | 0.28188    |   0.0 |  0.78
Other   |            | 0.04318    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901038.0 ave      901038 max      901038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901038
Ave neighs/atom = 225.25950
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 = 332.973889164588, Press = -1.09957518885442
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17448.083   -17448.083   -17620.599   -17620.599     333.7443     333.7443    43961.522    43961.522   -241.39474   -241.39474 
   24000   -17449.669   -17449.669   -17624.156   -17624.156    337.55676    337.55676    43972.072    43972.072   -864.95987   -864.95987 
Loop time of 36.2149 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.386 ns/day, 10.060 hours/ns, 27.613 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    | 35.824     | 35.824     | 35.824     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062737   | 0.062737   | 0.062737   |   0.0 |  0.17
Output  | 0.00010741 | 0.00010741 | 0.00010741 |   0.0 |  0.00
Modify  | 0.28493    | 0.28493    | 0.28493    |   0.0 |  0.79
Other   |            | 0.04353    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901006.0 ave      901006 max      901006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901006
Ave neighs/atom = 225.25150
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 = 332.837922869028, Press = 2.49845051390462
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17449.669   -17449.669   -17624.156   -17624.156    337.55676    337.55676    43972.072    43972.072   -864.95987   -864.95987 
   25000   -17446.909   -17446.909   -17619.822   -17619.822    334.51237    334.51237    43894.631    43894.631    2277.5347    2277.5347 
Loop time of 36.3727 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.375 ns/day, 10.104 hours/ns, 27.493 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    | 35.979     | 35.979     | 35.979     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063152   | 0.063152   | 0.063152   |   0.0 |  0.17
Output  | 7.5266e-05 | 7.5266e-05 | 7.5266e-05 |   0.0 |  0.00
Modify  | 0.28669    | 0.28669    | 0.28669    |   0.0 |  0.79
Other   |            | 0.04377    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900836.0 ave      900836 max      900836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900836
Ave neighs/atom = 225.20900
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 = 332.799099297756, Press = -2.07563769794889
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17446.909   -17446.909   -17619.822   -17619.822    334.51237    334.51237    43894.631    43894.631    2277.5347    2277.5347 
   26000   -17447.765   -17447.765   -17619.652   -17619.652     332.5274     332.5274    44020.229    44020.229   -2494.6575   -2494.6575 
Loop time of 36.2896 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.381 ns/day, 10.080 hours/ns, 27.556 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    | 35.9       | 35.9       | 35.9       |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062397   | 0.062397   | 0.062397   |   0.0 |  0.17
Output  | 0.00011389 | 0.00011389 | 0.00011389 |   0.0 |  0.00
Modify  | 0.28368    | 0.28368    | 0.28368    |   0.0 |  0.78
Other   |            | 0.04302    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901670.0 ave      901670 max      901670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901670
Ave neighs/atom = 225.41750
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 = 332.786041290113, Press = 0.345093371992935
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17447.765   -17447.765   -17619.652   -17619.652     332.5274     332.5274    44020.229    44020.229   -2494.6575   -2494.6575 
   27000   -17446.375   -17446.375   -17620.351   -17620.351     336.5681     336.5681    43925.679    43925.679    1233.7722    1233.7722 
Loop time of 35.9916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.998 hours/ns, 27.784 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    | 35.609     | 35.609     | 35.609     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061559   | 0.061559   | 0.061559   |   0.0 |  0.17
Output  | 0.00010226 | 0.00010226 | 0.00010226 |   0.0 |  0.00
Modify  | 0.2793     | 0.2793     | 0.2793     |   0.0 |  0.78
Other   |            | 0.04164    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900428.0 ave      900428 max      900428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900428
Ave neighs/atom = 225.10700
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 = 332.839621743633, Press = 1.40370159908675
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17446.375   -17446.375   -17620.351   -17620.351     336.5681     336.5681    43925.679    43925.679    1233.7722    1233.7722 
   28000   -17450.233   -17450.233   -17620.248   -17620.248    328.90553    328.90553    43963.856    43963.856   -366.23531   -366.23531 
Loop time of 35.6382 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.424 ns/day, 9.899 hours/ns, 28.060 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    | 35.262     | 35.262     | 35.262     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060604   | 0.060604   | 0.060604   |   0.0 |  0.17
Output  | 8.1418e-05 | 8.1418e-05 | 8.1418e-05 |   0.0 |  0.00
Modify  | 0.27427    | 0.27427    | 0.27427    |   0.0 |  0.77
Other   |            | 0.04124    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901240.0 ave      901240 max      901240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901240
Ave neighs/atom = 225.31000
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 = 332.923725541644, Press = -1.29540616621782
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17450.233   -17450.233   -17620.248   -17620.248    328.90553    328.90553    43963.856    43963.856   -366.23531   -366.23531 
   29000   -17445.906   -17445.906   -17619.231   -17619.231    335.30852    335.30852    43959.792    43959.792   -39.292111   -39.292111 
Loop time of 35.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.408 ns/day, 9.965 hours/ns, 27.876 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    | 35.491     | 35.491     | 35.491     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06163    | 0.06163    | 0.06163    |   0.0 |  0.17
Output  | 0.00019326 | 0.00019326 | 0.00019326 |   0.0 |  0.00
Modify  | 0.27824    | 0.27824    | 0.27824    |   0.0 |  0.78
Other   |            | 0.04159    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901076.0 ave      901076 max      901076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901076
Ave neighs/atom = 225.26900
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 = 332.936901067561, Press = 1.37947605980539
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17445.906   -17445.906   -17619.231   -17619.231    335.30852    335.30852    43959.792    43959.792   -39.292111   -39.292111 
   30000    -17450.78    -17450.78   -17621.886   -17621.886    331.01636    331.01636    43919.816    43919.816    1225.4346    1225.4346 
Loop time of 35.7286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.418 ns/day, 9.925 hours/ns, 27.989 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    | 35.349     | 35.349     | 35.349     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061343   | 0.061343   | 0.061343   |   0.0 |  0.17
Output  | 7.4977e-05 | 7.4977e-05 | 7.4977e-05 |   0.0 |  0.00
Modify  | 0.27645    | 0.27645    | 0.27645    |   0.0 |  0.77
Other   |            | 0.04166    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901132.0 ave      901132 max      901132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901132
Ave neighs/atom = 225.28300
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 = 332.924884434163, Press = -1.37896745039667
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -17450.78    -17450.78   -17621.886   -17621.886    331.01636    331.01636    43919.816    43919.816    1225.4346    1225.4346 
   31000   -17446.188   -17446.188   -17616.598   -17616.598    329.67032    329.67032    44027.726    44027.726   -2761.6524   -2761.6524 
Loop time of 35.8303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 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    | 35.452     | 35.452     | 35.452     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061628   | 0.061628   | 0.061628   |   0.0 |  0.17
Output  | 0.00011973 | 0.00011973 | 0.00011973 |   0.0 |  0.00
Modify  | 0.27633    | 0.27633    | 0.27633    |   0.0 |  0.77
Other   |            | 0.04014    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901648.0 ave      901648 max      901648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901648
Ave neighs/atom = 225.41200
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 = 332.890416531461, Press = 1.53264994677348
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17446.188   -17446.188   -17616.598   -17616.598    329.67032    329.67032    44027.726    44027.726   -2761.6524   -2761.6524 
   32000   -17447.527   -17447.527   -17620.679   -17620.679    334.97302    334.97302     43893.29     43893.29    2426.4072    2426.4072 
Loop time of 35.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.432 ns/day, 9.868 hours/ns, 28.150 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    | 35.154     | 35.154     | 35.154     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06059    | 0.06059    | 0.06059    |   0.0 |  0.17
Output  | 0.00014847 | 0.00014847 | 0.00014847 |   0.0 |  0.00
Modify  | 0.27098    | 0.27098    | 0.27098    |   0.0 |  0.76
Other   |            | 0.03779    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900584.0 ave      900584 max      900584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900584
Ave neighs/atom = 225.14600
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 = 332.851372115094, Press = 0.734948276655608
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17447.527   -17447.527   -17620.679   -17620.679    334.97302    334.97302     43893.29     43893.29    2426.4072    2426.4072 
   33000   -17441.929   -17441.929   -17615.081   -17615.081     334.9746     334.9746    43987.189    43987.189    -874.6898    -874.6898 
Loop time of 35.5565 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.877 hours/ns, 28.124 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    | 35.186     | 35.186     | 35.186     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060436   | 0.060436   | 0.060436   |   0.0 |  0.17
Output  | 9.1987e-05 | 9.1987e-05 | 9.1987e-05 |   0.0 |  0.00
Modify  | 0.27143    | 0.27143    | 0.27143    |   0.0 |  0.76
Other   |            | 0.03814    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901912.0 ave      901912 max      901912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901912
Ave neighs/atom = 225.47800
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 = 332.855792473008, Press = -0.632757088964991
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17441.929   -17441.929   -17615.081   -17615.081     334.9746     334.9746    43987.189    43987.189    -874.6898    -874.6898 
   34000   -17449.529   -17449.529   -17618.291   -17618.291    326.48182    326.48182    43943.124    43943.124    595.05313    595.05313 
Loop time of 35.5593 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.878 hours/ns, 28.122 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    | 35.189     | 35.189     | 35.189     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060313   | 0.060313   | 0.060313   |   0.0 |  0.17
Output  | 8.9849e-05 | 8.9849e-05 | 8.9849e-05 |   0.0 |  0.00
Modify  | 0.27203    | 0.27203    | 0.27203    |   0.0 |  0.77
Other   |            | 0.03826    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901022.0 ave      901022 max      901022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901022
Ave neighs/atom = 225.25550
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 = 332.934607347453, Press = 0.996329060833506
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17449.529   -17449.529   -17618.291   -17618.291    326.48182    326.48182    43943.124    43943.124    595.05313    595.05313 
   35000   -17440.701   -17440.701   -17615.109   -17615.109    337.40247    337.40247    43967.161    43967.161   -65.396204   -65.396204 
Loop time of 35.5336 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.432 ns/day, 9.870 hours/ns, 28.142 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    | 35.162     | 35.162     | 35.162     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060653   | 0.060653   | 0.060653   |   0.0 |  0.17
Output  | 9.277e-05  | 9.277e-05  | 9.277e-05  |   0.0 |  0.00
Modify  | 0.27218    | 0.27218    | 0.27218    |   0.0 |  0.77
Other   |            | 0.03842    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901046.0 ave      901046 max      901046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901046
Ave neighs/atom = 225.26150
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 = 332.984101212796, Press = -0.668777930422588
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17440.701   -17440.701   -17615.109   -17615.109    337.40247    337.40247    43967.161    43967.161   -65.396204   -65.396204 
   36000   -17448.577   -17448.577   -17622.816   -17622.816    337.07647    337.07647    43972.124    43972.124    -709.1908    -709.1908 
Loop time of 35.5146 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.433 ns/day, 9.865 hours/ns, 28.157 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    | 35.145     | 35.145     | 35.145     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060467   | 0.060467   | 0.060467   |   0.0 |  0.17
Output  | 7.1121e-05 | 7.1121e-05 | 7.1121e-05 |   0.0 |  0.00
Modify  | 0.27121    | 0.27121    | 0.27121    |   0.0 |  0.76
Other   |            | 0.03794    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901116.0 ave      901116 max      901116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901116
Ave neighs/atom = 225.27900
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 = 333.035487341624, Press = 0.698161095001515
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17448.577   -17448.577   -17622.816   -17622.816    337.07647    337.07647    43972.124    43972.124    -709.1908    -709.1908 
   37000   -17444.275   -17444.275   -17617.071   -17617.071    334.28503    334.28503    43920.548    43920.548    1555.7723    1555.7723 
Loop time of 35.5591 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.878 hours/ns, 28.122 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    | 35.188     | 35.188     | 35.188     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060529   | 0.060529   | 0.060529   |   0.0 |  0.17
Output  | 9.2177e-05 | 9.2177e-05 | 9.2177e-05 |   0.0 |  0.00
Modify  | 0.27172    | 0.27172    | 0.27172    |   0.0 |  0.76
Other   |            | 0.0383     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900980.0 ave      900980 max      900980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900980
Ave neighs/atom = 225.24500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43956.9253714603

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0