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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.989170035719873*${_u_distance}
variable latticeconst_converted equal 4.989170035719873*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.98917003571987
Lattice spacing in x,y,z = 4.9891700 4.9891700 4.9891700
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 (49.891700 49.891700 49.891700)
  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 (49.891700 49.891700 49.891700)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 124189.510730659    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*1*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 124189.510730659*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 124189.510730659 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_961101070310_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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -8003.9857   -8003.9857   -8165.8565   -8165.8565       313.15       313.15    124189.51    124189.51     1392.202     1392.202 
    1000   -7808.8724   -7808.8724   -7971.5819   -7971.5819    314.77257    314.77257    124339.59    124339.59   -662.63512   -662.63512 
Loop time of 124.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.540 hours/ns, 8.042 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    | 123.35     | 123.35     | 123.35     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2002     | 0.2002     | 0.2002     |   0.0 |  0.16
Output  | 0.0002669  | 0.0002669  | 0.0002669  |   0.0 |  0.00
Modify  | 0.68966    | 0.68966    | 0.68966    |   0.0 |  0.55
Other   |            | 0.1038     |            |       |  0.08

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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7808.8724   -7808.8724   -7971.5819   -7971.5819    314.77257    314.77257    124339.59    124339.59   -662.63512   -662.63512 
    2000   -7818.0513   -7818.0513   -7982.3301   -7982.3301    317.80848    317.80848    124041.52    124041.52    -162.4034    -162.4034 
Loop time of 138.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.543 hours/ns, 7.207 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    | 137.39     | 137.39     | 137.39     |   0.0 | 99.01
Neigh   | 0.3604     | 0.3604     | 0.3604     |   0.0 |  0.26
Comm    | 0.21034    | 0.21034    | 0.21034    |   0.0 |  0.15
Output  | 0.00021251 | 0.00021251 | 0.00021251 |   0.0 |  0.00
Modify  | 0.69162    | 0.69162    | 0.69162    |   0.0 |  0.50
Other   |            | 0.1042     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8311.00 ave        8311 max        8311 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:      942366.0 ave      942366 max      942366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942366
Ave neighs/atom = 235.59150
Neighbor list builds = 3
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7818.0513   -7818.0513   -7982.3301   -7982.3301    317.80848    317.80848    124041.52    124041.52    -162.4034    -162.4034 
    3000   -7817.6779   -7817.6779   -7982.4272   -7982.4272    318.71865    318.71865    123993.26    123993.26    199.65019    199.65019 
Loop time of 141.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.187 hours/ns, 7.089 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    | 139.69     | 139.69     | 139.69     |   0.0 | 99.02
Neigh   | 0.36705    | 0.36705    | 0.36705    |   0.0 |  0.26
Comm    | 0.2129     | 0.2129     | 0.2129     |   0.0 |  0.15
Output  | 0.00025734 | 0.00025734 | 0.00025734 |   0.0 |  0.00
Modify  | 0.69777    | 0.69777    | 0.69777    |   0.0 |  0.49
Other   |            | 0.1037     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8325.00 ave        8325 max        8325 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:      941744.0 ave      941744 max      941744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941744
Ave neighs/atom = 235.43600
Neighbor list builds = 3
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7817.6779   -7817.6779   -7982.4272   -7982.4272    318.71865    318.71865    123993.26    123993.26    199.65019    199.65019 
    4000   -7826.7605   -7826.7605   -7989.6247   -7989.6247    315.07186    315.07186    123916.47    123916.47    16.403578    16.403578 
Loop time of 139.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.837 hours/ns, 7.152 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    | 138.3      | 138.3      | 138.3      |   0.0 | 98.92
Neigh   | 0.49567    | 0.49567    | 0.49567    |   0.0 |  0.35
Comm    | 0.21466    | 0.21466    | 0.21466    |   0.0 |  0.15
Output  | 0.00025974 | 0.00025974 | 0.00025974 |   0.0 |  0.00
Modify  | 0.69825    | 0.69825    | 0.69825    |   0.0 |  0.50
Other   |            | 0.1042     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8279.00 ave        8279 max        8279 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:      942570.0 ave      942570 max      942570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942570
Ave neighs/atom = 235.64250
Neighbor list builds = 4
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7826.7605   -7826.7605   -7989.6247   -7989.6247    315.07186    315.07186    123916.47    123916.47    16.403578    16.403578 
    5000   -7826.3405   -7826.3405   -7990.7121   -7990.7121     317.9879     317.9879     123892.4     123892.4    85.498852    85.498852 
Loop time of 136.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.824 hours/ns, 7.344 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    | 134.8      | 134.8      | 134.8      |   0.0 | 99.00
Neigh   | 0.36123    | 0.36123    | 0.36123    |   0.0 |  0.27
Comm    | 0.20864    | 0.20864    | 0.20864    |   0.0 |  0.15
Output  | 0.00017663 | 0.00017663 | 0.00017663 |   0.0 |  0.00
Modify  | 0.68837    | 0.68837    | 0.68837    |   0.0 |  0.51
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      942846.0 ave      942846 max      942846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942846
Ave neighs/atom = 235.71150
Neighbor list builds = 3
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 = 311.802897189093, Press = -388.921730601431
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7826.3405   -7826.3405   -7990.7121   -7990.7121     317.9879     317.9879     123892.4     123892.4    85.498852    85.498852 
    6000   -7828.7194   -7828.7194   -7989.6065   -7989.6065    311.24703    311.24703    123781.72    123781.72    559.90239    559.90239 
Loop time of 138.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.473 hours/ns, 7.220 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    | 136.99     | 136.99     | 136.99     |   0.0 | 98.91
Neigh   | 0.48398    | 0.48398    | 0.48398    |   0.0 |  0.35
Comm    | 0.21268    | 0.21268    | 0.21268    |   0.0 |  0.15
Output  | 0.00022333 | 0.00022333 | 0.00022333 |   0.0 |  0.00
Modify  | 0.71409    | 0.71409    | 0.71409    |   0.0 |  0.52
Other   |            | 0.1042     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8281.00 ave        8281 max        8281 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:      943564.0 ave      943564 max      943564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943564
Ave neighs/atom = 235.89100
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952428300593, Press = -24.0554490611936
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7828.7194   -7828.7194   -7989.6065   -7989.6065    311.24703    311.24703    123781.72    123781.72    559.90239    559.90239 
    7000   -7821.0385   -7821.0385   -7986.4255   -7986.4255    319.95229    319.95229    123970.56    123970.56    35.472161    35.472161 
Loop time of 139.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.617 hours/ns, 7.193 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    | 137.46     | 137.46     | 137.46     |   0.0 | 98.88
Neigh   | 0.52448    | 0.52448    | 0.52448    |   0.0 |  0.38
Comm    | 0.21271    | 0.21271    | 0.21271    |   0.0 |  0.15
Output  | 0.0001751  | 0.0001751  | 0.0001751  |   0.0 |  0.00
Modify  | 0.71491    | 0.71491    | 0.71491    |   0.0 |  0.51
Other   |            | 0.104      |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8293.00 ave        8293 max        8293 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:      942124.0 ave      942124 max      942124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942124
Ave neighs/atom = 235.53100
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.077230316512, Press = -6.64818793991576
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7821.0385   -7821.0385   -7986.4255   -7986.4255    319.95229    319.95229    123970.56    123970.56    35.472161    35.472161 
    8000   -7828.0854   -7828.0854   -7991.8078   -7991.8078    316.73217    316.73217    123919.64    123919.64   -49.630954   -49.630954 
Loop time of 137.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.162 hours/ns, 7.279 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    | 135.99     | 135.99     | 135.99     |   0.0 | 98.99
Neigh   | 0.36248    | 0.36248    | 0.36248    |   0.0 |  0.26
Comm    | 0.21014    | 0.21014    | 0.21014    |   0.0 |  0.15
Output  | 0.00018778 | 0.00018778 | 0.00018778 |   0.0 |  0.00
Modify  | 0.7138     | 0.7138     | 0.7138     |   0.0 |  0.52
Other   |            | 0.1044     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8287.00 ave        8287 max        8287 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:      941278.0 ave      941278 max      941278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941278
Ave neighs/atom = 235.31950
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.337618527748, Press = -3.64526401765185
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7828.0854   -7828.0854   -7991.8078   -7991.8078    316.73217    316.73217    123919.64    123919.64   -49.630954   -49.630954 
    9000   -7838.0778   -7838.0778   -7993.6605   -7993.6605     300.9853     300.9853    123873.86    123873.86   -106.95349   -106.95349 
Loop time of 135.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.660 hours/ns, 7.376 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    | 134.05     | 134.05     | 134.05     |   0.0 | 98.88
Neigh   | 0.51063    | 0.51063    | 0.51063    |   0.0 |  0.38
Comm    | 0.20871    | 0.20871    | 0.20871    |   0.0 |  0.15
Output  | 0.0001748  | 0.0001748  | 0.0001748  |   0.0 |  0.00
Modify  | 0.6998     | 0.6998     | 0.6998     |   0.0 |  0.52
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8273.00 ave        8273 max        8273 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:      942944.0 ave      942944 max      942944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942944
Ave neighs/atom = 235.73600
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.792414360018, Press = -5.02207626754457
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7838.0778   -7838.0778   -7993.6605   -7993.6605     300.9853     300.9853    123873.86    123873.86   -106.95349   -106.95349 
   10000   -7823.4251   -7823.4251   -7987.3607   -7987.3607    317.14467    317.14467    123897.64    123897.64    198.13235    198.13235 
Loop time of 136.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.810 hours/ns, 7.347 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    | 134.74     | 134.74     | 134.74     |   0.0 | 98.99
Neigh   | 0.36024    | 0.36024    | 0.36024    |   0.0 |  0.26
Comm    | 0.20872    | 0.20872    | 0.20872    |   0.0 |  0.15
Output  | 0.00017863 | 0.00017863 | 0.00017863 |   0.0 |  0.00
Modify  | 0.7019     | 0.7019     | 0.7019     |   0.0 |  0.52
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8273.00 ave        8273 max        8273 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:      942868.0 ave      942868 max      942868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942868
Ave neighs/atom = 235.71700
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.65230027108, Press = -0.947485836747298
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7823.4251   -7823.4251   -7987.3607   -7987.3607    317.14467    317.14467    123897.64    123897.64    198.13235    198.13235 
   11000   -7828.3679   -7828.3679   -7984.9778   -7984.9778    302.97262    302.97262    124072.33    124072.33   -389.43934   -389.43934 
Loop time of 135.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.729 hours/ns, 7.363 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    | 134.45     | 134.45     | 134.45     |   0.0 | 98.99
Neigh   | 0.36232    | 0.36232    | 0.36232    |   0.0 |  0.27
Comm    | 0.20898    | 0.20898    | 0.20898    |   0.0 |  0.15
Output  | 0.00020418 | 0.00020418 | 0.00020418 |   0.0 |  0.00
Modify  | 0.69956    | 0.69956    | 0.69956    |   0.0 |  0.52
Other   |            | 0.1026     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8259.00 ave        8259 max        8259 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:      942848.0 ave      942848 max      942848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942848
Ave neighs/atom = 235.71200
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.80424389376, Press = -2.55145079596666
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7828.3679   -7828.3679   -7984.9778   -7984.9778    302.97262    302.97262    124072.33    124072.33   -389.43934   -389.43934 
   12000   -7826.9025   -7826.9025   -7988.8423   -7988.8423    313.28356    313.28356    124008.24    124008.24   -258.21066   -258.21066 
Loop time of 137.952 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.320 hours/ns, 7.249 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    | 136.46     | 136.46     | 136.46     |   0.0 | 98.92
Neigh   | 0.47864    | 0.47864    | 0.47864    |   0.0 |  0.35
Comm    | 0.20946    | 0.20946    | 0.20946    |   0.0 |  0.15
Output  | 0.00023389 | 0.00023389 | 0.00023389 |   0.0 |  0.00
Modify  | 0.70376    | 0.70376    | 0.70376    |   0.0 |  0.51
Other   |            | 0.1029     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8295.00 ave        8295 max        8295 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:      940634.0 ave      940634 max      940634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940634
Ave neighs/atom = 235.15850
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132546625412, Press = -7.77237448219722
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7826.9025   -7826.9025   -7988.8423   -7988.8423    313.28356    313.28356    124008.24    124008.24   -258.21066   -258.21066 
   13000   -7830.3163   -7830.3163   -7991.5994   -7991.5994    312.01296    312.01296     123597.6     123597.6    1200.0027    1200.0027 
Loop time of 142.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.602 hours/ns, 7.014 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    | 141.16     | 141.16     | 141.16     |   0.0 | 99.01
Neigh   | 0.36122    | 0.36122    | 0.36122    |   0.0 |  0.25
Comm    | 0.21286    | 0.21286    | 0.21286    |   0.0 |  0.15
Output  | 0.00017769 | 0.00017769 | 0.00017769 |   0.0 |  0.00
Modify  | 0.72818    | 0.72818    | 0.72818    |   0.0 |  0.51
Other   |            | 0.1046     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8308.00 ave        8308 max        8308 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:      942836.0 ave      942836 max      942836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942836
Ave neighs/atom = 235.70900
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.127661268341, Press = -2.97396523439434
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7830.3163   -7830.3163   -7991.5994   -7991.5994    312.01296    312.01296     123597.6     123597.6    1200.0027    1200.0027 
   14000   -7827.7644   -7827.7644   -7987.8617   -7987.8617    309.71896    309.71896    123991.06    123991.06   -186.52752   -186.52752 
Loop time of 138.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.524 hours/ns, 7.211 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    | 137.28     | 137.28     | 137.28     |   0.0 | 98.99
Neigh   | 0.37834    | 0.37834    | 0.37834    |   0.0 |  0.27
Comm    | 0.2115     | 0.2115     | 0.2115     |   0.0 |  0.15
Output  | 0.00017596 | 0.00017596 | 0.00017596 |   0.0 |  0.00
Modify  | 0.71304    | 0.71304    | 0.71304    |   0.0 |  0.51
Other   |            | 0.1042     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8290.00 ave        8290 max        8290 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:      942316.0 ave      942316 max      942316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942316
Ave neighs/atom = 235.57900
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.130264266117, Press = -0.621891372500713
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7827.7644   -7827.7644   -7987.8617   -7987.8617    309.71896    309.71896    123991.06    123991.06   -186.52752   -186.52752 
   15000   -7825.0435   -7825.0435   -7986.7041   -7986.7041     312.7434     312.7434    123989.39    123989.39   -180.05426   -180.05426 
Loop time of 139.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.885 hours/ns, 7.144 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    | 138.45     | 138.45     | 138.45     |   0.0 | 98.90
Neigh   | 0.49921    | 0.49921    | 0.49921    |   0.0 |  0.36
Comm    | 0.2132     | 0.2132     | 0.2132     |   0.0 |  0.15
Output  | 0.00017743 | 0.00017743 | 0.00017743 |   0.0 |  0.00
Modify  | 0.71952    | 0.71952    | 0.71952    |   0.0 |  0.51
Other   |            | 0.1034     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      941562.0 ave      941562 max      941562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941562
Ave neighs/atom = 235.39050
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.056528604661, Press = -2.486498679954
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7825.0435   -7825.0435   -7986.7041   -7986.7041     312.7434     312.7434    123989.39    123989.39   -180.05426   -180.05426 
   16000   -7826.8958   -7826.8958   -7989.4122   -7989.4122    314.39911    314.39911    123943.83    123943.83   -74.188157   -74.188157 
Loop time of 140.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.152 hours/ns, 7.095 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    | 139.53     | 139.53     | 139.53     |   0.0 | 98.99
Neigh   | 0.37146    | 0.37146    | 0.37146    |   0.0 |  0.26
Comm    | 0.21403    | 0.21403    | 0.21403    |   0.0 |  0.15
Output  | 0.00017721 | 0.00017721 | 0.00017721 |   0.0 |  0.00
Modify  | 0.72641    | 0.72641    | 0.72641    |   0.0 |  0.52
Other   |            | 0.1046     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8300.00 ave        8300 max        8300 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:      942362.0 ave      942362 max      942362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942362
Ave neighs/atom = 235.59050
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.963919964186, Press = -1.27309073892269
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7826.8958   -7826.8958   -7989.4122   -7989.4122    314.39911    314.39911    123943.83    123943.83   -74.188157   -74.188157 
   17000   -7830.8159   -7830.8159   -7990.1841   -7990.1841    308.30866    308.30866    123954.46    123954.46   -168.67104   -168.67104 
Loop time of 140.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.890 hours/ns, 7.143 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    | 138.59     | 138.59     | 138.59     |   0.0 | 98.99
Neigh   | 0.3743     | 0.3743     | 0.3743     |   0.0 |  0.27
Comm    | 0.21207    | 0.21207    | 0.21207    |   0.0 |  0.15
Output  | 0.00018647 | 0.00018647 | 0.00018647 |   0.0 |  0.00
Modify  | 0.72028    | 0.72028    | 0.72028    |   0.0 |  0.51
Other   |            | 0.1044     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      941694.0 ave      941694 max      941694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941694
Ave neighs/atom = 235.42350
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.919360681547, Press = -1.81038825953475
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7830.8159   -7830.8159   -7990.1841   -7990.1841    308.30866    308.30866    123954.46    123954.46   -168.67104   -168.67104 
   18000   -7822.4693   -7822.4693    -7984.876    -7984.876    314.18668    314.18668    123906.81    123906.81    347.79065    347.79065 
Loop time of 140.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.113 hours/ns, 7.102 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    | 139.4      | 139.4      | 139.4      |   0.0 | 99.00
Neigh   | 0.37175    | 0.37175    | 0.37175    |   0.0 |  0.26
Comm    | 0.21304    | 0.21304    | 0.21304    |   0.0 |  0.15
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.72281    | 0.72281    | 0.72281    |   0.0 |  0.51
Other   |            | 0.104      |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      942626.0 ave      942626 max      942626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942626
Ave neighs/atom = 235.65650
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.925282476685, Press = -2.75717821102574
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7822.4693   -7822.4693    -7984.876    -7984.876    314.18668    314.18668    123906.81    123906.81    347.79065    347.79065 
   19000   -7825.3715   -7825.3715   -7989.4222   -7989.4222    317.36714    317.36714    123669.18    123669.18     1154.466     1154.466 
Loop time of 134.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.458 hours/ns, 7.416 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    | 133.46     | 133.46     | 133.46     |   0.0 | 98.97
Neigh   | 0.37406    | 0.37406    | 0.37406    |   0.0 |  0.28
Comm    | 0.20833    | 0.20833    | 0.20833    |   0.0 |  0.15
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.69966    | 0.69966    | 0.69966    |   0.0 |  0.52
Other   |            | 0.1022     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8312.00 ave        8312 max        8312 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:      942414.0 ave      942414 max      942414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942414
Ave neighs/atom = 235.60350
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.892448506166, Press = -0.467673846794538
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7825.3715   -7825.3715   -7989.4222   -7989.4222    317.36714    317.36714    123669.18    123669.18     1154.466     1154.466 
   20000   -7826.2234   -7826.2234   -7988.6946   -7988.6946    314.31149    314.31149    123906.48    123906.48     86.15025     86.15025 
Loop time of 138.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.561 hours/ns, 7.204 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    | 137.28     | 137.28     | 137.28     |   0.0 | 98.89
Neigh   | 0.50123    | 0.50123    | 0.50123    |   0.0 |  0.36
Comm    | 0.21293    | 0.21293    | 0.21293    |   0.0 |  0.15
Output  | 0.00017594 | 0.00017594 | 0.00017594 |   0.0 |  0.00
Modify  | 0.71687    | 0.71687    | 0.71687    |   0.0 |  0.52
Other   |            | 0.1041     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8299.00 ave        8299 max        8299 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:      943218.0 ave      943218 max      943218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943218
Ave neighs/atom = 235.80450
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.928322049619, Press = -0.441083147352244
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7826.2234   -7826.2234   -7988.6946   -7988.6946    314.31149    314.31149    123906.48    123906.48     86.15025     86.15025 
   21000   -7833.2829   -7833.2829   -7993.2517   -7993.2517    309.47053    309.47053    123982.85    123982.85   -480.87178   -480.87178 
Loop time of 137.752 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.264 hours/ns, 7.259 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.35     | 136.35     | 136.35     |   0.0 | 98.98
Neigh   | 0.37083    | 0.37083    | 0.37083    |   0.0 |  0.27
Comm    | 0.20951    | 0.20951    | 0.20951    |   0.0 |  0.15
Output  | 0.00018052 | 0.00018052 | 0.00018052 |   0.0 |  0.00
Modify  | 0.71588    | 0.71588    | 0.71588    |   0.0 |  0.52
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      943488.0 ave      943488 max      943488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943488
Ave neighs/atom = 235.87200
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.886684875764, Press = -0.873771847911276
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7833.2829   -7833.2829   -7993.2517   -7993.2517    309.47053    309.47053    123982.85    123982.85   -480.87178   -480.87178 
   22000   -7831.0667   -7831.0667   -7991.5756   -7991.5756    310.51523    310.51523    123894.33    123894.33   -56.040758   -56.040758 
Loop time of 136.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.944 hours/ns, 7.321 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    | 135.22     | 135.22     | 135.22     |   0.0 | 98.99
Neigh   | 0.36143    | 0.36143    | 0.36143    |   0.0 |  0.26
Comm    | 0.21039    | 0.21039    | 0.21039    |   0.0 |  0.15
Output  | 0.00024847 | 0.00024847 | 0.00024847 |   0.0 |  0.00
Modify  | 0.70483    | 0.70483    | 0.70483    |   0.0 |  0.52
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8303.00 ave        8303 max        8303 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:      942670.0 ave      942670 max      942670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942670
Ave neighs/atom = 235.66750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.800369317303, Press = -1.43308440640527
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7831.0667   -7831.0667   -7991.5756   -7991.5756    310.51523    310.51523    123894.33    123894.33   -56.040758   -56.040758 
   23000   -7828.3167   -7828.3167   -7986.8188   -7986.8188    306.63302    306.63302    124014.09    124014.09   -264.24815   -264.24815 
Loop time of 137.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.066 hours/ns, 7.297 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    | 135.52     | 135.52     | 135.52     |   0.0 | 98.89
Neigh   | 0.49471    | 0.49471    | 0.49471    |   0.0 |  0.36
Comm    | 0.21113    | 0.21113    | 0.21113    |   0.0 |  0.15
Output  | 0.00022687 | 0.00022687 | 0.00022687 |   0.0 |  0.00
Modify  | 0.70747    | 0.70747    | 0.70747    |   0.0 |  0.52
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8303.00 ave        8303 max        8303 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:      941374.0 ave      941374 max      941374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941374
Ave neighs/atom = 235.34350
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.720896355959, Press = -1.84831143737431
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7828.3167   -7828.3167   -7986.8188   -7986.8188    306.63302    306.63302    124014.09    124014.09   -264.24815   -264.24815 
   24000   -7828.4135   -7828.4135    -7987.315    -7987.315     307.4058     307.4058     123863.5     123863.5    374.02592    374.02592 
Loop time of 138.807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.558 hours/ns, 7.204 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    | 137.4      | 137.4      | 137.4      |   0.0 | 98.99
Neigh   | 0.37118    | 0.37118    | 0.37118    |   0.0 |  0.27
Comm    | 0.21269    | 0.21269    | 0.21269    |   0.0 |  0.15
Output  | 0.00018711 | 0.00018711 | 0.00018711 |   0.0 |  0.00
Modify  | 0.71791    | 0.71791    | 0.71791    |   0.0 |  0.52
Other   |            | 0.1043     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8304.00 ave        8304 max        8304 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:      942776.0 ave      942776 max      942776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942776
Ave neighs/atom = 235.69400
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.773336178091, Press = -1.78173884626531
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7828.4135   -7828.4135    -7987.315    -7987.315     307.4058     307.4058     123863.5     123863.5    374.02592    374.02592 
   25000   -7827.3916   -7827.3916   -7988.6045   -7988.6045     311.8772     311.8772    123834.48    123834.48    392.17577    392.17577 
Loop time of 139.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.645 hours/ns, 7.188 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    | 137.74     | 137.74     | 137.74     |   0.0 | 99.00
Neigh   | 0.36142    | 0.36142    | 0.36142    |   0.0 |  0.26
Comm    | 0.21168    | 0.21168    | 0.21168    |   0.0 |  0.15
Output  | 0.00017597 | 0.00017597 | 0.00017597 |   0.0 |  0.00
Modify  | 0.70985    | 0.70985    | 0.70985    |   0.0 |  0.51
Other   |            | 0.1038     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8298.00 ave        8298 max        8298 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:      942598.0 ave      942598 max      942598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942598
Ave neighs/atom = 235.64950
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.719388339807, Press = -0.667343732627887
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7827.3916   -7827.3916   -7988.6045   -7988.6045     311.8772     311.8772    123834.48    123834.48    392.17577    392.17577 
   26000   -7828.7529   -7828.7529   -7992.2285   -7992.2285    316.25478    316.25478    123864.87    123864.87    60.770862    60.770862 
Loop time of 140.703 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.084 hours/ns, 7.107 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    | 139.18     | 139.18     | 139.18     |   0.0 | 98.92
Neigh   | 0.48352    | 0.48352    | 0.48352    |   0.0 |  0.34
Comm    | 0.21334    | 0.21334    | 0.21334    |   0.0 |  0.15
Output  | 0.00017512 | 0.00017512 | 0.00017512 |   0.0 |  0.00
Modify  | 0.72164    | 0.72164    | 0.72164    |   0.0 |  0.51
Other   |            | 0.1041     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8257.00 ave        8257 max        8257 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:      942612.0 ave      942612 max      942612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942612
Ave neighs/atom = 235.65300
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.699374247713, Press = -0.889984992549641
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7828.7529   -7828.7529   -7992.2285   -7992.2285    316.25478    316.25478    123864.87    123864.87    60.770862    60.770862 
   27000   -7829.0929   -7829.0929   -7992.4733   -7992.4733    316.07058    316.07058     123781.3     123781.3     405.4601     405.4601 
Loop time of 136.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.939 hours/ns, 7.322 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    | 135.18     | 135.18     | 135.18     |   0.0 | 98.98
Neigh   | 0.37195    | 0.37195    | 0.37195    |   0.0 |  0.27
Comm    | 0.21051    | 0.21051    | 0.21051    |   0.0 |  0.15
Output  | 0.00017843 | 0.00017843 | 0.00017843 |   0.0 |  0.00
Modify  | 0.71184    | 0.71184    | 0.71184    |   0.0 |  0.52
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8286.00 ave        8286 max        8286 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:      941972.0 ave      941972 max      941972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941972
Ave neighs/atom = 235.49300
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.71307210853, Press = -0.392642803557332
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7829.0929   -7829.0929   -7992.4733   -7992.4733    316.07058    316.07058     123781.3     123781.3     405.4601     405.4601 
   28000   -7827.1194   -7827.1194   -7989.8924   -7989.8924    314.89545    314.89545    123961.13    123961.13   -160.59201   -160.59201 
Loop time of 135.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.665 hours/ns, 7.375 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.19     | 134.19     | 134.19     |   0.0 | 98.96
Neigh   | 0.38175    | 0.38175    | 0.38175    |   0.0 |  0.28
Comm    | 0.20976    | 0.20976    | 0.20976    |   0.0 |  0.15
Output  | 0.00017917 | 0.00017917 | 0.00017917 |   0.0 |  0.00
Modify  | 0.7078     | 0.7078     | 0.7078     |   0.0 |  0.52
Other   |            | 0.1051     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8277.00 ave        8277 max        8277 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:      943476.0 ave      943476 max      943476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943476
Ave neighs/atom = 235.86900
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.799425702534, Press = -0.292659084514649
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7827.1194   -7827.1194   -7989.8924   -7989.8924    314.89545    314.89545    123961.13    123961.13   -160.59201   -160.59201 
   29000   -7831.3265   -7831.3265    -7989.935    -7989.935     306.8388     306.8388     124040.3     124040.3   -533.28989   -533.28989 
Loop time of 139.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.798 hours/ns, 7.160 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    | 138.12     | 138.12     | 138.12     |   0.0 | 98.89
Neigh   | 0.51852    | 0.51852    | 0.51852    |   0.0 |  0.37
Comm    | 0.21337    | 0.21337    | 0.21337    |   0.0 |  0.15
Output  | 0.0002262  | 0.0002262  | 0.0002262  |   0.0 |  0.00
Modify  | 0.71718    | 0.71718    | 0.71718    |   0.0 |  0.51
Other   |            | 0.1044     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      941412.0 ave      941412 max      941412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941412
Ave neighs/atom = 235.35300
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.771713677052, Press = -0.872148326080943
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7831.3265   -7831.3265    -7989.935    -7989.935     306.8388     306.8388     124040.3     124040.3   -533.28989   -533.28989 
   30000   -7830.5014   -7830.5014   -7992.1078   -7992.1078    312.63835    312.63835    123798.11    123798.11    231.53105    231.53105 
Loop time of 138.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.437 hours/ns, 7.227 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    | 136.96     | 136.96     | 136.96     |   0.0 | 98.98
Neigh   | 0.38634    | 0.38634    | 0.38634    |   0.0 |  0.28
Comm    | 0.21153    | 0.21153    | 0.21153    |   0.0 |  0.15
Output  | 0.00017631 | 0.00017631 | 0.00017631 |   0.0 |  0.00
Modify  | 0.71004    | 0.71004    | 0.71004    |   0.0 |  0.51
Other   |            | 0.1036     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8286.00 ave        8286 max        8286 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:      942220.0 ave      942220 max      942220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942220
Ave neighs/atom = 235.55500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.763607987424, Press = -0.925099509909104
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7830.5014   -7830.5014   -7992.1078   -7992.1078    312.63835    312.63835    123798.11    123798.11    231.53105    231.53105 
   31000   -7827.6801   -7827.6801    -7987.683    -7987.683    309.53654    309.53654    123894.05    123894.05    229.29431    229.29431 
Loop time of 138.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.357 hours/ns, 7.242 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    | 136.69     | 136.69     | 136.69     |   0.0 | 98.99
Neigh   | 0.37106    | 0.37106    | 0.37106    |   0.0 |  0.27
Comm    | 0.21122    | 0.21122    | 0.21122    |   0.0 |  0.15
Output  | 0.00018095 | 0.00018095 | 0.00018095 |   0.0 |  0.00
Modify  | 0.7129     | 0.7129     | 0.7129     |   0.0 |  0.52
Other   |            | 0.1033     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8279.00 ave        8279 max        8279 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:      942852.0 ave      942852 max      942852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942852
Ave neighs/atom = 235.71300
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.726111461153, Press = -0.736728050536438
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7827.6801   -7827.6801    -7987.683    -7987.683    309.53654    309.53654    123894.05    123894.05    229.29431    229.29431 
   32000   -7824.2283   -7824.2283   -7986.8749   -7986.8749    314.65093    314.65093    123918.85    123918.85    176.87977    176.87977 
Loop time of 134.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 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    | 132.65     | 132.65     | 132.65     |   0.0 | 98.98
Neigh   | 0.35871    | 0.35871    | 0.35871    |   0.0 |  0.27
Comm    | 0.20694    | 0.20694    | 0.20694    |   0.0 |  0.15
Output  | 0.00017965 | 0.00017965 | 0.00017965 |   0.0 |  0.00
Modify  | 0.69608    | 0.69608    | 0.69608    |   0.0 |  0.52
Other   |            | 0.1043     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8297.00 ave        8297 max        8297 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:      943770.0 ave      943770 max      943770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943770
Ave neighs/atom = 235.94250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.69422361731, Press = -0.309525059056467
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7824.2283   -7824.2283   -7986.8749   -7986.8749    314.65093    314.65093    123918.85    123918.85    176.87977    176.87977 
   33000   -7825.6268   -7825.6268   -7989.7797   -7989.7797     317.5649     317.5649    124037.66    124037.66   -458.55439   -458.55439 
Loop time of 139.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.887 hours/ns, 7.143 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    | 138.45     | 138.45     | 138.45     |   0.0 | 98.90
Neigh   | 0.49255    | 0.49255    | 0.49255    |   0.0 |  0.35
Comm    | 0.21508    | 0.21508    | 0.21508    |   0.0 |  0.15
Output  | 0.00017528 | 0.00017528 | 0.00017528 |   0.0 |  0.00
Modify  | 0.72611    | 0.72611    | 0.72611    |   0.0 |  0.52
Other   |            | 0.1047     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8295.00 ave        8295 max        8295 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:      942460.0 ave      942460 max      942460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942460
Ave neighs/atom = 235.61500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.686995081327, Press = -0.78512117307686
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7825.6268   -7825.6268   -7989.7797   -7989.7797     317.5649     317.5649    124037.66    124037.66   -458.55439   -458.55439 
   34000   -7828.8509   -7828.8509   -7991.1477   -7991.1477    313.97412    313.97412    123928.66    123928.66   -125.97788   -125.97788 
Loop time of 133.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.014 hours/ns, 7.505 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    | 131.88     | 131.88     | 131.88     |   0.0 | 98.97
Neigh   | 0.36106    | 0.36106    | 0.36106    |   0.0 |  0.27
Comm    | 0.20843    | 0.20843    | 0.20843    |   0.0 |  0.16
Output  | 0.0001702  | 0.0001702  | 0.0001702  |   0.0 |  0.00
Modify  | 0.70091    | 0.70091    | 0.70091    |   0.0 |  0.53
Other   |            | 0.1033     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8298.00 ave        8298 max        8298 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:      942420.0 ave      942420 max      942420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942420
Ave neighs/atom = 235.60500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.720101789035, Press = -1.51788806127241
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7828.8509   -7828.8509   -7991.1477   -7991.1477    313.97412    313.97412    123928.66    123928.66   -125.97788   -125.97788 
   35000   -7832.6391   -7832.6391   -7991.8562   -7991.8562    308.01634    308.01634    123762.07    123762.07     550.9598     550.9598 
Loop time of 137.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.293 hours/ns, 7.254 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    | 136.34     | 136.34     | 136.34     |   0.0 | 98.90
Neigh   | 0.47894    | 0.47894    | 0.47894    |   0.0 |  0.35
Comm    | 0.2127     | 0.2127     | 0.2127     |   0.0 |  0.15
Output  | 0.00021561 | 0.00021561 | 0.00021561 |   0.0 |  0.00
Modify  | 0.71437    | 0.71437    | 0.71437    |   0.0 |  0.52
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8321.00 ave        8321 max        8321 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:      942744.0 ave      942744 max      942744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942744
Ave neighs/atom = 235.68600
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.763475248052, Press = -0.702398320876031
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7832.6391   -7832.6391   -7991.8562   -7991.8562    308.01634    308.01634    123762.07    123762.07     550.9598     550.9598 
   36000   -7829.3632   -7829.3632   -7991.1994   -7991.1994    313.08298    313.08298    123803.47    123803.47    399.21408    399.21408 
Loop time of 134.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.463 hours/ns, 7.415 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    | 133.37     | 133.37     | 133.37     |   0.0 | 98.89
Neigh   | 0.4793     | 0.4793     | 0.4793     |   0.0 |  0.36
Comm    | 0.2107     | 0.2107     | 0.2107     |   0.0 |  0.16
Output  | 0.00022865 | 0.00022865 | 0.00022865 |   0.0 |  0.00
Modify  | 0.70162    | 0.70162    | 0.70162    |   0.0 |  0.52
Other   |            | 0.1033     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8297.00 ave        8297 max        8297 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:      944186.0 ave      944186 max      944186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944186
Ave neighs/atom = 236.04650
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.781093987456, Press = 0.257217107345211
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7829.3632   -7829.3632   -7991.1994   -7991.1994    313.08298    313.08298    123803.47    123803.47    399.21408    399.21408 
   37000   -7820.1731   -7820.1731   -7983.7241   -7983.7241    316.40056    316.40056    124238.35    124238.35   -888.46747   -888.46747 
Loop time of 136.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.925 hours/ns, 7.324 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    | 135.13     | 135.13     | 135.13     |   0.0 | 98.97
Neigh   | 0.37771    | 0.37771    | 0.37771    |   0.0 |  0.28
Comm    | 0.21013    | 0.21013    | 0.21013    |   0.0 |  0.15
Output  | 0.00017619 | 0.00017619 | 0.00017619 |   0.0 |  0.00
Modify  | 0.70784    | 0.70784    | 0.70784    |   0.0 |  0.52
Other   |            | 0.1045     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8331.00 ave        8331 max        8331 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:      942492.0 ave      942492 max      942492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942492
Ave neighs/atom = 235.62300
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.776451847531, Press = -0.52042212754651
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7820.1731   -7820.1731   -7983.7241   -7983.7241    316.40056    316.40056    124238.35    124238.35   -888.46747   -888.46747 
   38000   -7827.8849   -7827.8849   -7987.9773   -7987.9773    309.70949    309.70949    123993.03    123993.03   -170.88141   -170.88141 
Loop time of 133.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.086 hours/ns, 7.490 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    | 132.11     | 132.11     | 132.11     |   0.0 | 98.95
Neigh   | 0.38792    | 0.38792    | 0.38792    |   0.0 |  0.29
Comm    | 0.20882    | 0.20882    | 0.20882    |   0.0 |  0.16
Output  | 0.00017573 | 0.00017573 | 0.00017573 |   0.0 |  0.00
Modify  | 0.69757    | 0.69757    | 0.69757    |   0.0 |  0.52
Other   |            | 0.1047     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8289.00 ave        8289 max        8289 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:      942076.0 ave      942076 max      942076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942076
Ave neighs/atom = 235.51900
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.784848736856, Press = -0.947514483732968
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   38000   -7827.8849   -7827.8849   -7987.9773   -7987.9773    309.70949    309.70949    123993.03    123993.03   -170.88141   -170.88141 
   39000   -7825.8928   -7825.8928   -7987.2778   -7987.2778     312.2102     312.2102    123913.57    123913.57     136.8106     136.8106 
Loop time of 134.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.278 hours/ns, 7.452 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    | 132.82     | 132.82     | 132.82     |   0.0 | 98.97
Neigh   | 0.36185    | 0.36185    | 0.36185    |   0.0 |  0.27
Comm    | 0.2087     | 0.2087     | 0.2087     |   0.0 |  0.16
Output  | 0.00022492 | 0.00022492 | 0.00022492 |   0.0 |  0.00
Modify  | 0.70109    | 0.70109    | 0.70109    |   0.0 |  0.52
Other   |            | 0.1042     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8319.00 ave        8319 max        8319 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:      942700.0 ave      942700 max      942700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942700
Ave neighs/atom = 235.67500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.776119363469, Press = -0.633810824140913
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7825.8928   -7825.8928   -7987.2778   -7987.2778     312.2102     312.2102    123913.57    123913.57     136.8106     136.8106 
   40000   -7837.0458   -7837.0458   -7996.7612   -7996.7612    308.98028    308.98028       123714       123714    435.63374    435.63374 
Loop time of 134.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.421 hours/ns, 7.423 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    | 133.34     | 133.34     | 133.34     |   0.0 | 98.98
Neigh   | 0.36016    | 0.36016    | 0.36016    |   0.0 |  0.27
Comm    | 0.21124    | 0.21124    | 0.21124    |   0.0 |  0.16
Output  | 0.00022707 | 0.00022707 | 0.00022707 |   0.0 |  0.00
Modify  | 0.69973    | 0.69973    | 0.69973    |   0.0 |  0.52
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8282.00 ave        8282 max        8282 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:      942966.0 ave      942966 max      942966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942966
Ave neighs/atom = 235.74150
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.778507856304, Press = -0.634606400234465
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -7837.0458   -7837.0458   -7996.7612   -7996.7612    308.98028    308.98028       123714       123714    435.63374    435.63374 
   41000   -7829.4629   -7829.4629   -7989.6608   -7989.6608    309.91363    309.91363     123812.2     123812.2    421.10789    421.10789 
Loop time of 132.697 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.860 hours/ns, 7.536 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    | 131.33     | 131.33     | 131.33     |   0.0 | 98.97
Neigh   | 0.35898    | 0.35898    | 0.35898    |   0.0 |  0.27
Comm    | 0.20809    | 0.20809    | 0.20809    |   0.0 |  0.16
Output  | 0.00022559 | 0.00022559 | 0.00022559 |   0.0 |  0.00
Modify  | 0.69443    | 0.69443    | 0.69443    |   0.0 |  0.52
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8299.00 ave        8299 max        8299 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:      942156.0 ave      942156 max      942156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942156
Ave neighs/atom = 235.53900
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.770608260043, Press = -0.240386317775768
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   41000   -7829.4629   -7829.4629   -7989.6608   -7989.6608    309.91363    309.91363     123812.2     123812.2    421.10789    421.10789 
   42000   -7829.1969   -7829.1969   -7990.9274   -7990.9274    312.87855    312.87855    123944.83    123944.83   -130.73243   -130.73243 
Loop time of 132.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.754 hours/ns, 7.558 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    | 130.96     | 130.96     | 130.96     |   0.0 | 98.97
Neigh   | 0.35827    | 0.35827    | 0.35827    |   0.0 |  0.27
Comm    | 0.20693    | 0.20693    | 0.20693    |   0.0 |  0.16
Output  | 0.00017797 | 0.00017797 | 0.00017797 |   0.0 |  0.00
Modify  | 0.68774    | 0.68774    | 0.68774    |   0.0 |  0.52
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8316.00 ave        8316 max        8316 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:      942280.0 ave      942280 max      942280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942280
Ave neighs/atom = 235.57000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.799063052141, Press = -0.415367035032023
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   42000   -7829.1969   -7829.1969   -7990.9274   -7990.9274    312.87855    312.87855    123944.83    123944.83   -130.73243   -130.73243 
   43000   -7826.9573   -7826.9573   -7988.1855   -7988.1855    311.90694    311.90694    123948.88    123948.88   -17.019729   -17.019729 
Loop time of 133.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.079 hours/ns, 7.492 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    | 132.09     | 132.09     | 132.09     |   0.0 | 98.95
Neigh   | 0.38498    | 0.38498    | 0.38498    |   0.0 |  0.29
Comm    | 0.20852    | 0.20852    | 0.20852    |   0.0 |  0.16
Output  | 0.00017917 | 0.00017917 | 0.00017917 |   0.0 |  0.00
Modify  | 0.69974    | 0.69974    | 0.69974    |   0.0 |  0.52
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8287.00 ave        8287 max        8287 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:      942292.0 ave      942292 max      942292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942292
Ave neighs/atom = 235.57300
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.799502102429, Press = -0.730799771617911
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -7826.9573   -7826.9573   -7988.1855   -7988.1855    311.90694    311.90694    123948.88    123948.88   -17.019729   -17.019729 
   44000   -7825.7622   -7825.7622   -7986.5485   -7986.5485    311.05196    311.05196    123972.27    123972.27   -74.048017   -74.048017 
Loop time of 133.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.646 ns/day, 37.142 hours/ns, 7.479 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    | 132.34     | 132.34     | 132.34     |   0.0 | 98.97
Neigh   | 0.36092    | 0.36092    | 0.36092    |   0.0 |  0.27
Comm    | 0.20921    | 0.20921    | 0.20921    |   0.0 |  0.16
Output  | 0.00017663 | 0.00017663 | 0.00017663 |   0.0 |  0.00
Modify  | 0.69842    | 0.69842    | 0.69842    |   0.0 |  0.52
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8318.00 ave        8318 max        8318 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:      942810.0 ave      942810 max      942810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942810
Ave neighs/atom = 235.70250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.832347396798, Press = -0.332769838376744
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -7825.7622   -7825.7622   -7986.5485   -7986.5485    311.05196    311.05196    123972.27    123972.27   -74.048017   -74.048017 
   45000    -7825.484    -7825.484    -7987.887    -7987.887    314.17965    314.17965    124117.41    124117.41   -662.22003   -662.22003 
Loop time of 132.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.846 hours/ns, 7.539 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    | 131.15     | 131.15     | 131.15     |   0.0 | 98.87
Neigh   | 0.48756    | 0.48756    | 0.48756    |   0.0 |  0.37
Comm    | 0.2075     | 0.2075     | 0.2075     |   0.0 |  0.16
Output  | 0.00022457 | 0.00022457 | 0.00022457 |   0.0 |  0.00
Modify  | 0.69501    | 0.69501    | 0.69501    |   0.0 |  0.52
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      942088.0 ave      942088 max      942088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942088
Ave neighs/atom = 235.52200
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.848659778186, Press = -0.552238085027845
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   45000    -7825.484    -7825.484    -7987.887    -7987.887    314.17965    314.17965    124117.41    124117.41   -662.22003   -662.22003 
   46000   -7824.1419   -7824.1419   -7983.7515   -7983.7515    308.77551    308.77551    124018.37    124018.37   -76.426498   -76.426498 
Loop time of 135.749 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.708 hours/ns, 7.367 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    | 134.24     | 134.24     | 134.24     |   0.0 | 98.89
Neigh   | 0.48114    | 0.48114    | 0.48114    |   0.0 |  0.35
Comm    | 0.21292    | 0.21292    | 0.21292    |   0.0 |  0.16
Output  | 0.00017488 | 0.00017488 | 0.00017488 |   0.0 |  0.00
Modify  | 0.70904    | 0.70904    | 0.70904    |   0.0 |  0.52
Other   |            | 0.1046     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      941674.0 ave      941674 max      941674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941674
Ave neighs/atom = 235.41850
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.852582301245, Press = -0.688089621060967
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -7824.1419   -7824.1419   -7983.7515   -7983.7515    308.77551    308.77551    124018.37    124018.37   -76.426498   -76.426498 
   47000   -7826.2962   -7826.2962   -7990.4229   -7990.4229    317.51438    317.51438    123881.47    123881.47    195.93167    195.93167 
Loop time of 132.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.777 hours/ns, 7.553 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    | 130.89     | 130.89     | 130.89     |   0.0 | 98.86
Neigh   | 0.49302    | 0.49302    | 0.49302    |   0.0 |  0.37
Comm    | 0.20909    | 0.20909    | 0.20909    |   0.0 |  0.16
Output  | 0.00017478 | 0.00017478 | 0.00017478 |   0.0 |  0.00
Modify  | 0.69779    | 0.69779    | 0.69779    |   0.0 |  0.53
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8287.00 ave        8287 max        8287 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:      942524.0 ave      942524 max      942524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942524
Ave neighs/atom = 235.63100
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.843878068028, Press = -0.364234796356826
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -7826.2962   -7826.2962   -7990.4229   -7990.4229    317.51438    317.51438    123881.47    123881.47    195.93167    195.93167 
   48000   -7825.6296   -7825.6296   -7988.6986   -7988.6986    315.46793    315.46793    123924.31    123924.31    113.38486    113.38486 
Loop time of 135.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.610 hours/ns, 7.386 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    | 133.9      | 133.9      | 133.9      |   0.0 | 98.89
Neigh   | 0.47884    | 0.47884    | 0.47884    |   0.0 |  0.35
Comm    | 0.21088    | 0.21088    | 0.21088    |   0.0 |  0.16
Output  | 0.00017448 | 0.00017448 | 0.00017448 |   0.0 |  0.00
Modify  | 0.70661    | 0.70661    | 0.70661    |   0.0 |  0.52
Other   |            | 0.1043     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8302.00 ave        8302 max        8302 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:      942180.0 ave      942180 max      942180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942180
Ave neighs/atom = 235.54500
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.89172394144, Press = -0.350089824988246
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -7825.6296   -7825.6296   -7988.6986   -7988.6986    315.46793    315.46793    123924.31    123924.31    113.38486    113.38486 
   49000   -7835.5034   -7835.5034   -7993.4908   -7993.4908    305.63727    305.63727    123782.69    123782.69    269.29569    269.29569 
Loop time of 129.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.847 hours/ns, 7.749 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    | 127.58     | 127.58     | 127.58     |   0.0 | 98.86
Neigh   | 0.48016    | 0.48016    | 0.48016    |   0.0 |  0.37
Comm    | 0.20582    | 0.20582    | 0.20582    |   0.0 |  0.16
Output  | 0.00017916 | 0.00017916 | 0.00017916 |   0.0 |  0.00
Modify  | 0.67925    | 0.67925    | 0.67925    |   0.0 |  0.53
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8327.00 ave        8327 max        8327 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:      943996.0 ave      943996 max      943996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943996
Ave neighs/atom = 235.99900
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.868323810994, Press = -0.0668463936298661
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -7835.5034   -7835.5034   -7993.4908   -7993.4908    305.63727    305.63727    123782.69    123782.69    269.29569    269.29569 
   50000    -7826.097    -7826.097   -7989.1785   -7989.1785    315.49215    315.49215    124078.17    124078.17   -530.23096   -530.23096 
Loop time of 132.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.741 hours/ns, 7.560 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    | 130.86     | 130.86     | 130.86     |   0.0 | 98.94
Neigh   | 0.38863    | 0.38863    | 0.38863    |   0.0 |  0.29
Comm    | 0.20714    | 0.20714    | 0.20714    |   0.0 |  0.16
Output  | 0.00022806 | 0.00022806 | 0.00022806 |   0.0 |  0.00
Modify  | 0.70334    | 0.70334    | 0.70334    |   0.0 |  0.53
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8314.00 ave        8314 max        8314 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:      943160.0 ave      943160 max      943160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943160
Ave neighs/atom = 235.79000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.860090132227, Press = -0.114447846141539
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   50000    -7826.097    -7826.097   -7989.1785   -7989.1785    315.49215    315.49215    124078.17    124078.17   -530.23096   -530.23096 
   51000   -7829.7533   -7829.7533   -7990.4221   -7990.4221    310.82473    310.82473    124062.58    124062.58   -624.77631   -624.77631 
Loop time of 129.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.979 hours/ns, 7.721 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    | 128.05     | 128.05     | 128.05     |   0.0 | 98.86
Neigh   | 0.48048    | 0.48048    | 0.48048    |   0.0 |  0.37
Comm    | 0.20616    | 0.20616    | 0.20616    |   0.0 |  0.16
Output  | 0.00017747 | 0.00017747 | 0.00017747 |   0.0 |  0.00
Modify  | 0.68085    | 0.68085    | 0.68085    |   0.0 |  0.53
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8292.00 ave        8292 max        8292 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:      942996.0 ave      942996 max      942996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942996
Ave neighs/atom = 235.74900
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.861826733298, Press = -1.15774693812261
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   51000   -7829.7533   -7829.7533   -7990.4221   -7990.4221    310.82473    310.82473    124062.58    124062.58   -624.77631   -624.77631 
   52000   -7825.0079   -7825.0079   -7988.7769   -7988.7769    316.82234    316.82234    123803.32    123803.32    502.29717    502.29717 
Loop time of 134.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.272 hours/ns, 7.453 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    | 132.68     | 132.68     | 132.68     |   0.0 | 98.88
Neigh   | 0.48287    | 0.48287    | 0.48287    |   0.0 |  0.36
Comm    | 0.21159    | 0.21159    | 0.21159    |   0.0 |  0.16
Output  | 0.00017852 | 0.00017852 | 0.00017852 |   0.0 |  0.00
Modify  | 0.70549    | 0.70549    | 0.70549    |   0.0 |  0.53
Other   |            | 0.1043     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      941632.0 ave      941632 max      941632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941632
Ave neighs/atom = 235.40800
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.890408943148, Press = -0.399670664626453
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -7825.0079   -7825.0079   -7988.7769   -7988.7769    316.82234    316.82234    123803.32    123803.32    502.29717    502.29717 
   53000   -7829.5848   -7829.5848   -7992.0244   -7992.0244    314.25034    314.25034    123814.76    123814.76    243.21963    243.21963 
Loop time of 133.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.189 hours/ns, 7.469 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    | 132.39     | 132.39     | 132.39     |   0.0 | 98.88
Neigh   | 0.47901    | 0.47901    | 0.47901    |   0.0 |  0.36
Comm    | 0.2109     | 0.2109     | 0.2109     |   0.0 |  0.16
Output  | 0.00017618 | 0.00017618 | 0.00017618 |   0.0 |  0.00
Modify  | 0.69958    | 0.69958    | 0.69958    |   0.0 |  0.52
Other   |            | 0.1033     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8276.00 ave        8276 max        8276 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:      942616.0 ave      942616 max      942616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942616
Ave neighs/atom = 235.65400
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.894862730324, Press = -0.311253109946962
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -7829.5848   -7829.5848   -7992.0244   -7992.0244    314.25034    314.25034    123814.76    123814.76    243.21963    243.21963 
   54000   -7822.3084   -7822.3084   -7987.3624   -7987.3624    319.30812    319.30812    123926.38    123926.38    68.624023    68.624023 
Loop time of 130.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.307 hours/ns, 7.651 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    | 129.34     | 129.34     | 129.34     |   0.0 | 98.96
Neigh   | 0.35945    | 0.35945    | 0.35945    |   0.0 |  0.28
Comm    | 0.20754    | 0.20754    | 0.20754    |   0.0 |  0.16
Output  | 0.00017561 | 0.00017561 | 0.00017561 |   0.0 |  0.00
Modify  | 0.68974    | 0.68974    | 0.68974    |   0.0 |  0.53
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8283.00 ave        8283 max        8283 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:      942978.0 ave      942978 max      942978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942978
Ave neighs/atom = 235.74450
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939956147325, Press = -0.305991895387783
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -7822.3084   -7822.3084   -7987.3624   -7987.3624    319.30812    319.30812    123926.38    123926.38    68.624023    68.624023 
   55000   -7824.4229   -7824.4229   -7986.9822   -7986.9822    314.48198    314.48198    123936.46    123936.46    76.927672    76.927672 
Loop time of 132.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.916 hours/ns, 7.525 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    | 131.54     | 131.54     | 131.54     |   0.0 | 98.98
Neigh   | 0.3591     | 0.3591     | 0.3591     |   0.0 |  0.27
Comm    | 0.20642    | 0.20642    | 0.20642    |   0.0 |  0.16
Output  | 0.00017643 | 0.00017643 | 0.00017643 |   0.0 |  0.00
Modify  | 0.6858     | 0.6858     | 0.6858     |   0.0 |  0.52
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8305.00 ave        8305 max        8305 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:      941814.0 ave      941814 max      941814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941814
Ave neighs/atom = 235.45350
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.929245844594, Press = -0.417544440031389
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   55000   -7824.4229   -7824.4229   -7986.9822   -7986.9822    314.48198    314.48198    123936.46    123936.46    76.927672    76.927672 
   56000   -7832.9621   -7832.9621    -7990.634    -7990.634     305.0269     305.0269    123900.93    123900.93    21.799201    21.799201 
Loop time of 130.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.301 hours/ns, 7.652 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    | 129.33     | 129.33     | 129.33     |   0.0 | 98.96
Neigh   | 0.35964    | 0.35964    | 0.35964    |   0.0 |  0.28
Comm    | 0.20567    | 0.20567    | 0.20567    |   0.0 |  0.16
Output  | 0.0001778  | 0.0001778  | 0.0001778  |   0.0 |  0.00
Modify  | 0.688      | 0.688      | 0.688      |   0.0 |  0.53
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8269.00 ave        8269 max        8269 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:      942466.0 ave      942466 max      942466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942466
Ave neighs/atom = 235.61650
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.934254372746, Press = 0.00946896665479274
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   56000   -7832.9621   -7832.9621    -7990.634    -7990.634     305.0269     305.0269    123900.93    123900.93    21.799201    21.799201 
   57000   -7824.0215   -7824.0215   -7988.1746   -7988.1746    317.56528    317.56528    124190.79    124190.79   -942.36168   -942.36168 
Loop time of 133.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.026 hours/ns, 7.502 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    | 131.8      | 131.8      | 131.8      |   0.0 | 98.88
Neigh   | 0.47966    | 0.47966    | 0.47966    |   0.0 |  0.36
Comm    | 0.21106    | 0.21106    | 0.21106    |   0.0 |  0.16
Output  | 0.00017563 | 0.00017563 | 0.00017563 |   0.0 |  0.00
Modify  | 0.69571    | 0.69571    | 0.69571    |   0.0 |  0.52
Other   |            | 0.1044     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8280.00 ave        8280 max        8280 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:      941386.0 ave      941386 max      941386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941386
Ave neighs/atom = 235.34650
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.954784726817, Press = -0.355488857552897
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   57000   -7824.0215   -7824.0215   -7988.1746   -7988.1746    317.56528    317.56528    124190.79    124190.79   -942.36168   -942.36168 
   58000   -7823.4914   -7823.4914   -7986.1579   -7986.1579    314.68941    314.68941    123974.37    123974.37   -6.0303896   -6.0303896 
Loop time of 134.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.325 hours/ns, 7.442 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    | 132.99     | 132.99     | 132.99     |   0.0 | 98.98
Neigh   | 0.35946    | 0.35946    | 0.35946    |   0.0 |  0.27
Comm    | 0.20949    | 0.20949    | 0.20949    |   0.0 |  0.16
Output  | 0.00023141 | 0.00023141 | 0.00023141 |   0.0 |  0.00
Modify  | 0.70252    | 0.70252    | 0.70252    |   0.0 |  0.52
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8287.00 ave        8287 max        8287 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:      942650.0 ave      942650 max      942650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942650
Ave neighs/atom = 235.66250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.94128501757, Press = -0.765862569888273
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -7823.4914   -7823.4914   -7986.1579   -7986.1579    314.68941    314.68941    123974.37    123974.37   -6.0303896   -6.0303896 
   59000   -7819.0623   -7819.0623   -7983.9907   -7983.9907    319.06515    319.06515    123900.01    123900.01    443.53271    443.53271 
Loop time of 135.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.554 hours/ns, 7.397 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    | 133.79     | 133.79     | 133.79     |   0.0 | 98.96
Neigh   | 0.37564    | 0.37564    | 0.37564    |   0.0 |  0.28
Comm    | 0.21137    | 0.21137    | 0.21137    |   0.0 |  0.16
Output  | 0.0021911  | 0.0021911  | 0.0021911  |   0.0 |  0.00
Modify  | 0.71141    | 0.71141    | 0.71141    |   0.0 |  0.53
Other   |            | 0.1056     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8271.00 ave        8271 max        8271 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:      942348.0 ave      942348 max      942348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942348
Ave neighs/atom = 235.58700
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.944560585221, Press = -0.512368610009108
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -7819.0623   -7819.0623   -7983.9907   -7983.9907    319.06515    319.06515    123900.01    123900.01    443.53271    443.53271 
   60000   -7828.8041   -7828.8041   -7988.8812   -7988.8812    309.68001    309.68001    123959.89    123959.89   -73.183101   -73.183101 
Loop time of 140.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.143 hours/ns, 7.096 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    | 139.49     | 139.49     | 139.49     |   0.0 | 98.99
Neigh   | 0.38687    | 0.38687    | 0.38687    |   0.0 |  0.27
Comm    | 0.21584    | 0.21584    | 0.21584    |   0.0 |  0.15
Output  | 0.00023184 | 0.00023184 | 0.00023184 |   0.0 |  0.00
Modify  | 0.72326    | 0.72326    | 0.72326    |   0.0 |  0.51
Other   |            | 0.104      |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8280.00 ave        8280 max        8280 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:      942422.0 ave      942422 max      942422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942422
Ave neighs/atom = 235.60550
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.962764414235, Press = -0.391760801615607
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   60000   -7828.8041   -7828.8041   -7988.8812   -7988.8812    309.68001    309.68001    123959.89    123959.89   -73.183101   -73.183101 
   61000   -7829.7881   -7829.7881   -7991.3424   -7991.3424    312.53776    312.53776    123731.72    123731.72    609.80969    609.80969 
Loop time of 132.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.724 hours/ns, 7.564 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    | 130.83     | 130.83     | 130.83     |   0.0 | 98.96
Neigh   | 0.35965    | 0.35965    | 0.35965    |   0.0 |  0.27
Comm    | 0.20828    | 0.20828    | 0.20828    |   0.0 |  0.16
Output  | 0.00017661 | 0.00017661 | 0.00017661 |   0.0 |  0.00
Modify  | 0.70081    | 0.70081    | 0.70081    |   0.0 |  0.53
Other   |            | 0.1047     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8285.00 ave        8285 max        8285 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:      942580.0 ave      942580 max      942580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942580
Ave neighs/atom = 235.64500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.96261956219, Press = -0.685867161434432
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -7829.7881   -7829.7881   -7991.3424   -7991.3424    312.53776    312.53776    123731.72    123731.72    609.80969    609.80969 
   62000   -7825.5094   -7825.5094   -7990.6916   -7990.6916    319.55625    319.55625    123715.23    123715.23    813.96747    813.96747 
Loop time of 140.337 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.983 hours/ns, 7.126 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    | 138.93     | 138.93     | 138.93     |   0.0 | 98.99
Neigh   | 0.37297    | 0.37297    | 0.37297    |   0.0 |  0.27
Comm    | 0.2107     | 0.2107     | 0.2107     |   0.0 |  0.15
Output  | 0.00017868 | 0.00017868 | 0.00017868 |   0.0 |  0.00
Modify  | 0.72408    | 0.72408    | 0.72408    |   0.0 |  0.52
Other   |            | 0.1033     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      943842.0 ave      943842 max      943842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943842
Ave neighs/atom = 235.96050
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
123928.184686833

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0