# 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 = 0.006 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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    -8014.324    -8014.324   -8165.8565   -8165.8565       293.15       293.15    124189.51    124189.51    1303.2859    1303.2859 
    1000   -7833.1383   -7833.1383   -7985.0161   -7985.0161    293.81805    293.81805    124010.41    124010.41   -240.26382   -240.26382 
Loop time of 128.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.605 hours/ns, 7.802 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    | 127.18     | 127.18     | 127.18     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20045    | 0.20045    | 0.20045    |   0.0 |  0.16
Output  | 0.0002288  | 0.0002288  | 0.0002288  |   0.0 |  0.00
Modify  | 0.69334    | 0.69334    | 0.69334    |   0.0 |  0.54
Other   |            | 0.1048     |            |       |  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   -7833.1383   -7833.1383   -7985.0161   -7985.0161    293.81805    293.81805    124010.41    124010.41   -240.26382   -240.26382 
    2000   -7841.1462   -7841.1462   -7995.6724   -7995.6724    298.94137    298.94137    123769.81    123769.81     92.14641     92.14641 
Loop time of 143.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.747 hours/ns, 6.989 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    | 141.68     | 141.68     | 141.68     |   0.0 | 99.02
Neigh   | 0.39178    | 0.39178    | 0.39178    |   0.0 |  0.27
Comm    | 0.21108    | 0.21108    | 0.21108    |   0.0 |  0.15
Output  | 0.00021666 | 0.00021666 | 0.00021666 |   0.0 |  0.00
Modify  | 0.70228    | 0.70228    | 0.70228    |   0.0 |  0.49
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:        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:      944072.0 ave      944072 max      944072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944072
Ave neighs/atom = 236.01800
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   -7841.1462   -7841.1462   -7995.6724   -7995.6724    298.94137    298.94137    123769.81    123769.81     92.14641     92.14641 
    3000   -7842.3868   -7842.3868   -7996.8818   -7996.8818    298.88112    298.88112    123802.67    123802.67    51.314311    51.314311 
Loop time of 140.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.963 hours/ns, 7.129 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    | 139.02     | 139.02     | 139.02     |   0.0 | 99.11
Neigh   | 0.23991    | 0.23991    | 0.23991    |   0.0 |  0.17
Comm    | 0.2086     | 0.2086     | 0.2086     |   0.0 |  0.15
Output  | 0.00024785 | 0.00024785 | 0.00024785 |   0.0 |  0.00
Modify  | 0.69323    | 0.69323    | 0.69323    |   0.0 |  0.49
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:        8334.00 ave        8334 max        8334 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:      942706.0 ave      942706 max      942706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942706
Ave neighs/atom = 235.67650
Neighbor list builds = 2
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   -7842.3868   -7842.3868   -7996.8818   -7996.8818    298.88112    298.88112    123802.67    123802.67    51.314311    51.314311 
    4000   -7852.0277   -7852.0277   -8001.4642   -8001.4642    289.09494    289.09494    123769.12    123769.12   -185.35456   -185.35456 
Loop time of 141.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.188 hours/ns, 7.088 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    | 139.68     | 139.68     | 139.68     |   0.0 | 99.01
Neigh   | 0.38603    | 0.38603    | 0.38603    |   0.0 |  0.27
Comm    | 0.21259    | 0.21259    | 0.21259    |   0.0 |  0.15
Output  | 0.0002706  | 0.0002706  | 0.0002706  |   0.0 |  0.00
Modify  | 0.69756    | 0.69756    | 0.69756    |   0.0 |  0.49
Other   |            | 0.1049     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8260.00 ave        8260 max        8260 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:      942844.0 ave      942844 max      942844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942844
Ave neighs/atom = 235.71100
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) = 7.005 | 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   -7852.0277   -7852.0277   -8001.4642   -8001.4642    289.09494    289.09494    123769.12    123769.12   -185.35456   -185.35456 
    5000   -7849.4962   -7849.4962   -8004.2569   -8004.2569      299.395      299.395    123597.02    123597.02    413.42721    413.42721 
Loop time of 139.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.633 hours/ns, 7.190 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    | 137.71     | 137.71     | 137.71     |   0.0 | 99.01
Neigh   | 0.36601    | 0.36601    | 0.36601    |   0.0 |  0.26
Comm    | 0.20905    | 0.20905    | 0.20905    |   0.0 |  0.15
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.69343    | 0.69343    | 0.69343    |   0.0 |  0.50
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:        8274.00 ave        8274 max        8274 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:      944466.0 ave      944466 max      944466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944466
Ave neighs/atom = 236.11650
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 = 295.289404899805, Press = 86.663348781698
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   -7849.4962   -7849.4962   -8004.2569   -8004.2569      299.395      299.395    123597.02    123597.02    413.42721    413.42721 
    6000   -7852.6915   -7852.6915   -8002.6436   -8002.6436    290.09256    290.09256    123758.91    123758.91   -210.26512   -210.26512 
Loop time of 140.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.908 hours/ns, 7.139 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    | 138.67     | 138.67     | 138.67     |   0.0 | 99.00
Neigh   | 0.36196    | 0.36196    | 0.36196    |   0.0 |  0.26
Comm    | 0.21135    | 0.21135    | 0.21135    |   0.0 |  0.15
Output  | 0.00017466 | 0.00017466 | 0.00017466 |   0.0 |  0.00
Modify  | 0.71849    | 0.71849    | 0.71849    |   0.0 |  0.51
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:        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:      943866.0 ave      943866 max      943866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943866
Ave neighs/atom = 235.96650
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 = 293.066797877275, Press = 7.40356094789195
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 
    6000   -7852.6915   -7852.6915   -8002.6436   -8002.6436    290.09256    290.09256    123758.91    123758.91   -210.26512   -210.26512 
    7000   -7846.0511   -7846.0511   -7999.1935   -7999.1935    296.26436    296.26436    123638.55    123638.55    566.80414    566.80414 
Loop time of 137.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.161 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    | 136        | 136        | 136        |   0.0 | 98.99
Neigh   | 0.36085    | 0.36085    | 0.36085    |   0.0 |  0.26
Comm    | 0.20926    | 0.20926    | 0.20926    |   0.0 |  0.15
Output  | 0.00017545 | 0.00017545 | 0.00017545 |   0.0 |  0.00
Modify  | 0.70723    | 0.70723    | 0.70723    |   0.0 |  0.51
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:        8274.00 ave        8274 max        8274 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:      942018.0 ave      942018 max      942018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942018
Ave neighs/atom = 235.50450
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 = 293.247445721327, Press = 1.47367558667
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   -7846.0511   -7846.0511   -7999.1935   -7999.1935    296.26436    296.26436    123638.55    123638.55    566.80414    566.80414 
    8000   -7850.7256   -7850.7256   -8002.9025   -8002.9025    294.39649    294.39649    123887.58    123887.58   -716.65528   -716.65528 
Loop time of 136.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.632 ns/day, 37.968 hours/ns, 7.316 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 | 98.90
Neigh   | 0.48192    | 0.48192    | 0.48192    |   0.0 |  0.35
Comm    | 0.20827    | 0.20827    | 0.20827    |   0.0 |  0.15
Output  | 0.00017691 | 0.00017691 | 0.00017691 |   0.0 |  0.00
Modify  | 0.70721    | 0.70721    | 0.70721    |   0.0 |  0.52
Other   |            | 0.1039     |            |       |  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:      942332.0 ave      942332 max      942332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942332
Ave neighs/atom = 235.58300
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 = 293.28157653777, Press = 1.38778915561309
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   -7850.7256   -7850.7256   -8002.9025   -8002.9025    294.39649    294.39649    123887.58    123887.58   -716.65528   -716.65528 
    9000   -7852.0272   -7852.0272     -8001.84     -8001.84    289.82298    289.82298    123539.57    123539.57    749.90352    749.90352 
Loop time of 139.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.686 hours/ns, 7.180 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    | 137.73     | 137.73     | 137.73     |   0.0 | 98.90
Neigh   | 0.50744    | 0.50744    | 0.50744    |   0.0 |  0.36
Comm    | 0.21006    | 0.21006    | 0.21006    |   0.0 |  0.15
Output  | 0.00026748 | 0.00026748 | 0.00026748 |   0.0 |  0.00
Modify  | 0.71374    | 0.71374    | 0.71374    |   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:        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:      944246.0 ave      944246 max      944246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944246
Ave neighs/atom = 236.06150
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 = 293.008966158424, Press = 0.657236042706351
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   -7852.0272   -7852.0272     -8001.84     -8001.84    289.82298    289.82298    123539.57    123539.57    749.90352    749.90352 
   10000   -7846.2206   -7846.2206   -7998.2254   -7998.2254    294.06356    294.06356    123900.21    123900.21   -512.84915   -512.84915 
Loop time of 137.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.270 hours/ns, 7.258 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    | 136.39     | 136.39     | 136.39     |   0.0 | 99.00
Neigh   | 0.36077    | 0.36077    | 0.36077    |   0.0 |  0.26
Comm    | 0.20855    | 0.20855    | 0.20855    |   0.0 |  0.15
Output  | 0.00017983 | 0.00017983 | 0.00017983 |   0.0 |  0.00
Modify  | 0.70619    | 0.70619    | 0.70619    |   0.0 |  0.51
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8270.00 ave        8270 max        8270 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:      943532.0 ave      943532 max      943532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943532
Ave neighs/atom = 235.88300
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 = 292.994208225654, Press = 3.86699238801396
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   -7846.2206   -7846.2206   -7998.2254   -7998.2254    294.06356    294.06356    123900.21    123900.21   -512.84915   -512.84915 
   11000   -7851.2304   -7851.2304    -8001.292    -8001.292    290.30438    290.30438    123660.41    123660.41    295.91224    295.91224 
Loop time of 138.83 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.564 hours/ns, 7.203 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    | 137.43     | 137.43     | 137.43     |   0.0 | 98.99
Neigh   | 0.36958    | 0.36958    | 0.36958    |   0.0 |  0.27
Comm    | 0.2106     | 0.2106     | 0.2106     |   0.0 |  0.15
Output  | 0.00017627 | 0.00017627 | 0.00017627 |   0.0 |  0.00
Modify  | 0.7142     | 0.7142     | 0.7142     |   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:        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:      942656.0 ave      942656 max      942656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942656
Ave neighs/atom = 235.66400
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 = 292.79258166735, Press = -1.19732715133976
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 
   11000   -7851.2304   -7851.2304    -8001.292    -8001.292    290.30438    290.30438    123660.41    123660.41    295.91224    295.91224 
   12000   -7847.5903   -7847.5903   -7999.3428   -7999.3428    293.57545    293.57545    123821.12    123821.12   -227.92269   -227.92269 
Loop time of 139.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.676 hours/ns, 7.182 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    | 137.85     | 137.85     | 137.85     |   0.0 | 99.01
Neigh   | 0.36064    | 0.36064    | 0.36064    |   0.0 |  0.26
Comm    | 0.21092    | 0.21092    | 0.21092    |   0.0 |  0.15
Output  | 0.00017631 | 0.00017631 | 0.00017631 |   0.0 |  0.00
Modify  | 0.70847    | 0.70847    | 0.70847    |   0.0 |  0.51
Other   |            | 0.1035     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8301.00 ave        8301 max        8301 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:      942596.0 ave      942596 max      942596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942596
Ave neighs/atom = 235.64900
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 = 292.840408408271, Press = 2.52543423720893
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   -7847.5903   -7847.5903   -7999.3428   -7999.3428    293.57545    293.57545    123821.12    123821.12   -227.92269   -227.92269 
   13000   -7847.6413   -7847.6413   -8003.9522   -8003.9522    302.39418    302.39418    123694.85    123694.85    94.600327    94.600327 
Loop time of 142.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.711 hours/ns, 6.995 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    | 141.55     | 141.55     | 141.55     |   0.0 | 99.02
Neigh   | 0.36015    | 0.36015    | 0.36015    |   0.0 |  0.25
Comm    | 0.21231    | 0.21231    | 0.21231    |   0.0 |  0.15
Output  | 0.0001748  | 0.0001748  | 0.0001748  |   0.0 |  0.00
Modify  | 0.72987    | 0.72987    | 0.72987    |   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:        8301.00 ave        8301 max        8301 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:      944048.0 ave      944048 max      944048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944048
Ave neighs/atom = 236.01200
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 = 292.732712014307, Press = -2.14881891344551
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   -7847.6413   -7847.6413   -8003.9522   -8003.9522    302.39418    302.39418    123694.85    123694.85    94.600327    94.600327 
   14000   -7846.6437   -7846.6437    -7999.866    -7999.866    296.41887    296.41887    123772.44    123772.44   -64.339165   -64.339165 
Loop time of 136.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.821 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    | 134.79     | 134.79     | 134.79     |   0.0 | 99.00
Neigh   | 0.3604     | 0.3604     | 0.3604     |   0.0 |  0.26
Comm    | 0.20576    | 0.20576    | 0.20576    |   0.0 |  0.15
Output  | 0.00022401 | 0.00022401 | 0.00022401 |   0.0 |  0.00
Modify  | 0.6956     | 0.6956     | 0.6956     |   0.0 |  0.51
Other   |            | 0.1039     |            |       |  0.08

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:      944030.0 ave      944030 max      944030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944030
Ave neighs/atom = 236.00750
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 = 292.809366109225, Press = 1.01210817761907
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 
   14000   -7846.6437   -7846.6437    -7999.866    -7999.866    296.41887    296.41887    123772.44    123772.44   -64.339165   -64.339165 
   15000   -7849.2162   -7849.2162   -8002.5027   -8002.5027    296.54313    296.54313    123666.45    123666.45     249.1321     249.1321 
Loop time of 141.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.256 hours/ns, 7.076 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    | 140.03     | 140.03     | 140.03     |   0.0 | 99.09
Neigh   | 0.25322    | 0.25322    | 0.25322    |   0.0 |  0.18
Comm    | 0.21246    | 0.21246    | 0.21246    |   0.0 |  0.15
Output  | 0.00017914 | 0.00017914 | 0.00017914 |   0.0 |  0.00
Modify  | 0.71744    | 0.71744    | 0.71744    |   0.0 |  0.51
Other   |            | 0.1051     |            |       |  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:      944178.0 ave      944178 max      944178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944178
Ave neighs/atom = 236.04450
Neighbor list builds = 2
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 = 292.74109741335, Press = 0.875949654303338
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   -7849.2162   -7849.2162   -8002.5027   -8002.5027    296.54313    296.54313    123666.45    123666.45     249.1321     249.1321 
   16000   -7849.3815   -7849.3815   -7999.5922   -7999.5922    290.59291    290.59291     123816.4     123816.4    -248.8533    -248.8533 
Loop time of 142.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.620 hours/ns, 7.011 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    | 141.22     | 141.22     | 141.22     |   0.0 | 99.01
Neigh   | 0.37111    | 0.37111    | 0.37111    |   0.0 |  0.26
Comm    | 0.21476    | 0.21476    | 0.21476    |   0.0 |  0.15
Output  | 0.00017809 | 0.00017809 | 0.00017809 |   0.0 |  0.00
Modify  | 0.72701    | 0.72701    | 0.72701    |   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:        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:      942134.0 ave      942134 max      942134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942134
Ave neighs/atom = 235.53350
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 = 292.783121768318, Press = 1.34115753284984
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   -7849.3815   -7849.3815   -7999.5922   -7999.5922    290.59291    290.59291     123816.4     123816.4    -248.8533    -248.8533 
   17000   -7851.1222   -7851.1222   -8002.7812   -8002.7812     293.3947     293.3947    123773.94    123773.94   -268.82794   -268.82794 
Loop time of 146.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.591 ns/day, 40.584 hours/ns, 6.845 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    | 144.67     | 144.67     | 144.67     |   0.0 | 99.02
Neigh   | 0.37218    | 0.37218    | 0.37218    |   0.0 |  0.25
Comm    | 0.2149     | 0.2149     | 0.2149     |   0.0 |  0.15
Output  | 0.00017646 | 0.00017646 | 0.00017646 |   0.0 |  0.00
Modify  | 0.7367     | 0.7367     | 0.7367     |   0.0 |  0.50
Other   |            | 0.1045     |            |       |  0.07

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:      942454.0 ave      942454 max      942454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942454
Ave neighs/atom = 235.61350
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 = 292.805646652735, Press = -0.688969344776204
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 
   17000   -7851.1222   -7851.1222   -8002.7812   -8002.7812     293.3947     293.3947    123773.94    123773.94   -268.82794   -268.82794 
   18000   -7853.3814   -7853.3814   -8001.5987   -8001.5987    286.73639    286.73639    123628.94    123628.94     363.4951     363.4951 
Loop time of 142.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.605 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   | 0.37184    | 0.37184    | 0.37184    |   0.0 |  0.26
Comm    | 0.213      | 0.213      | 0.213      |   0.0 |  0.15
Output  | 0.00017932 | 0.00017932 | 0.00017932 |   0.0 |  0.00
Modify  | 0.7249     | 0.7249     | 0.7249     |   0.0 |  0.51
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:        8307.00 ave        8307 max        8307 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:      944178.0 ave      944178 max      944178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944178
Ave neighs/atom = 236.04450
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 = 292.821013330012, Press = 2.35558927769915
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 
   18000   -7853.3814   -7853.3814   -8001.5987   -8001.5987    286.73639    286.73639    123628.94    123628.94     363.4951     363.4951 
   19000   -7854.5866   -7854.5866   -8005.7255   -8005.7255    292.38841    292.38841    123793.55    123793.55   -453.09597   -453.09597 
Loop time of 137.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.296 hours/ns, 7.253 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.37     | 136.37     | 136.37     |   0.0 | 98.91
Neigh   | 0.47872    | 0.47872    | 0.47872    |   0.0 |  0.35
Comm    | 0.21094    | 0.21094    | 0.21094    |   0.0 |  0.15
Output  | 0.00017732 | 0.00017732 | 0.00017732 |   0.0 |  0.00
Modify  | 0.70596    | 0.70596    | 0.70596    |   0.0 |  0.51
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:        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:      942906.0 ave      942906 max      942906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942906
Ave neighs/atom = 235.72650
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 = 292.836803565783, Press = -0.156350473471922
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 
   19000   -7854.5866   -7854.5866   -8005.7255   -8005.7255    292.38841    292.38841    123793.55    123793.55   -453.09597   -453.09597 
   20000     -7848.14     -7848.14   -8001.1528   -8001.1528    296.01372    296.01372     123709.4     123709.4    126.44951    126.44951 
Loop time of 139.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.643 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    | 137.72     | 137.72     | 137.72     |   0.0 | 99.00
Neigh   | 0.36855    | 0.36855    | 0.36855    |   0.0 |  0.26
Comm    | 0.21096    | 0.21096    | 0.21096    |   0.0 |  0.15
Output  | 0.00018053 | 0.00018053 | 0.00018053 |   0.0 |  0.00
Modify  | 0.71176    | 0.71176    | 0.71176    |   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:        8301.00 ave        8301 max        8301 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:      943352.0 ave      943352 max      943352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943352
Ave neighs/atom = 235.83800
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 = 292.863118301203, Press = -0.106969152625861
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 
   20000     -7848.14     -7848.14   -8001.1528   -8001.1528    296.01372    296.01372     123709.4     123709.4    126.44951    126.44951 
   21000    -7851.497    -7851.497   -8003.4039   -8003.4039    293.87425    293.87425    123565.65    123565.65     580.7907     580.7907 
Loop time of 138.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.572 hours/ns, 7.202 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    | 137.47     | 137.47     | 137.47     |   0.0 | 99.00
Neigh   | 0.35998    | 0.35998    | 0.35998    |   0.0 |  0.26
Comm    | 0.20907    | 0.20907    | 0.20907    |   0.0 |  0.15
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.71616    | 0.71616    | 0.71616    |   0.0 |  0.52
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:        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:      942800.0 ave      942800 max      942800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942800
Ave neighs/atom = 235.70000
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 = 292.910287000506, Press = 0.398355239782623
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    -7851.497    -7851.497   -8003.4039   -8003.4039    293.87425    293.87425    123565.65    123565.65     580.7907     580.7907 
   22000    -7854.246    -7854.246   -8004.6642   -8004.6642     290.9943     290.9943    123778.62    123778.62    -398.9051    -398.9051 
Loop time of 139.411 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.725 hours/ns, 7.173 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    | 138.02     | 138.02     | 138.02     |   0.0 | 99.00
Neigh   | 0.36916    | 0.36916    | 0.36916    |   0.0 |  0.26
Comm    | 0.2102     | 0.2102     | 0.2102     |   0.0 |  0.15
Output  | 0.00023568 | 0.00023568 | 0.00023568 |   0.0 |  0.00
Modify  | 0.71051    | 0.71051    | 0.71051    |   0.0 |  0.51
Other   |            | 0.1039     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8284.00 ave        8284 max        8284 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:      943174.0 ave      943174 max      943174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943174
Ave neighs/atom = 235.79350
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 = 292.895144938772, Press = -0.12509954139248
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 
   22000    -7854.246    -7854.246   -8004.6642   -8004.6642     290.9943     290.9943    123778.62    123778.62    -398.9051    -398.9051 
   23000   -7848.0258   -7848.0258   -7998.7693   -7998.7693    291.62359    291.62359    123643.68    123643.68      518.011      518.011 
Loop time of 138.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.413 hours/ns, 7.231 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    | 136.89     | 136.89     | 136.89     |   0.0 | 98.99
Neigh   | 0.37112    | 0.37112    | 0.37112    |   0.0 |  0.27
Comm    | 0.20876    | 0.20876    | 0.20876    |   0.0 |  0.15
Output  | 0.00017853 | 0.00017853 | 0.00017853 |   0.0 |  0.00
Modify  | 0.7116     | 0.7116     | 0.7116     |   0.0 |  0.51
Other   |            | 0.1041     |            |       |  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:      944466.0 ave      944466 max      944466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944466
Ave neighs/atom = 236.11650
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 = 292.8103882785, Press = 0.271673016536262
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   -7848.0258   -7848.0258   -7998.7693   -7998.7693    291.62359    291.62359    123643.68    123643.68      518.011      518.011 
   24000   -7847.6008   -7847.6008   -7999.4945   -7999.4945    293.84864    293.84864    123824.05    123824.05   -224.55624   -224.55624 
Loop time of 139.058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.627 hours/ns, 7.191 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    | 137.66     | 137.66     | 137.66     |   0.0 | 99.00
Neigh   | 0.37321    | 0.37321    | 0.37321    |   0.0 |  0.27
Comm    | 0.21029    | 0.21029    | 0.21029    |   0.0 |  0.15
Output  | 0.00022303 | 0.00022303 | 0.00022303 |   0.0 |  0.00
Modify  | 0.70986    | 0.70986    | 0.70986    |   0.0 |  0.51
Other   |            | 0.1035     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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 = 292.763692004181, Press = 0.60749798259445
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 
   24000   -7847.6008   -7847.6008   -7999.4945   -7999.4945    293.84864    293.84864    123824.05    123824.05   -224.55624   -224.55624 
   25000    -7850.117    -7850.117   -7999.7163   -7999.7163    289.40989    289.40989    123728.81    123728.81    109.20248    109.20248 
Loop time of 137.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.331 hours/ns, 7.247 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    | 136.59     | 136.59     | 136.59     |   0.0 | 98.99
Neigh   | 0.37134    | 0.37134    | 0.37134    |   0.0 |  0.27
Comm    | 0.20955    | 0.20955    | 0.20955    |   0.0 |  0.15
Output  | 0.00017899 | 0.00017899 | 0.00017899 |   0.0 |  0.00
Modify  | 0.7116     | 0.7116     | 0.7116     |   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:        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:      942890.0 ave      942890 max      942890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942890
Ave neighs/atom = 235.72250
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 = 292.843942823327, Press = -1.11906959375895
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 
   25000    -7850.117    -7850.117   -7999.7163   -7999.7163    289.40989    289.40989    123728.81    123728.81    109.20248    109.20248 
   26000   -7852.8202   -7852.8202   -8001.9263   -8001.9263    288.45583    288.45583    123807.58    123807.58   -334.61736   -334.61736 
Loop time of 140.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.954 hours/ns, 7.131 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    | 138.83     | 138.83     | 138.83     |   0.0 | 99.00
Neigh   | 0.37255    | 0.37255    | 0.37255    |   0.0 |  0.27
Comm    | 0.21146    | 0.21146    | 0.21146    |   0.0 |  0.15
Output  | 0.00017651 | 0.00017651 | 0.00017651 |   0.0 |  0.00
Modify  | 0.71929    | 0.71929    | 0.71929    |   0.0 |  0.51
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:        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:      944088.0 ave      944088 max      944088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944088
Ave neighs/atom = 236.02200
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 = 292.850999917811, Press = 0.893965209725696
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 
   26000   -7852.8202   -7852.8202   -8001.9263   -8001.9263    288.45583    288.45583    123807.58    123807.58   -334.61736   -334.61736 
   27000    -7849.205    -7849.205   -8001.7027   -8001.7027    295.01724    295.01724     123660.4     123660.4    219.15742    219.15742 
Loop time of 137.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.171 hours/ns, 7.277 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    | 136.03     | 136.03     | 136.03     |   0.0 | 98.99
Neigh   | 0.36269    | 0.36269    | 0.36269    |   0.0 |  0.26
Comm    | 0.21014    | 0.21014    | 0.21014    |   0.0 |  0.15
Output  | 0.00022701 | 0.00022701 | 0.00022701 |   0.0 |  0.00
Modify  | 0.70585    | 0.70585    | 0.70585    |   0.0 |  0.51
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:        8270.00 ave        8270 max        8270 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:      944702.0 ave      944702 max      944702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944702
Ave neighs/atom = 236.17550
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 = 292.850915722333, Press = -0.550552314594601
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 
   27000    -7849.205    -7849.205   -8001.7027   -8001.7027    295.01724    295.01724     123660.4     123660.4    219.15742    219.15742 
   28000   -7853.0647   -7853.0647   -8005.7002   -8005.7002     295.2839     295.2839    123662.13    123662.13    59.418393    59.418393 
Loop time of 135.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.646 hours/ns, 7.379 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    | 134.15     | 134.15     | 134.15     |   0.0 | 98.98
Neigh   | 0.36434    | 0.36434    | 0.36434    |   0.0 |  0.27
Comm    | 0.20771    | 0.20771    | 0.20771    |   0.0 |  0.15
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.70409    | 0.70409    | 0.70409    |   0.0 |  0.52
Other   |            | 0.1028     |            |       |  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:      942890.0 ave      942890 max      942890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942890
Ave neighs/atom = 235.72250
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 = 292.905858026103, Press = 0.684221880495749
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 
   28000   -7853.0647   -7853.0647   -8005.7002   -8005.7002     295.2839     295.2839    123662.13    123662.13    59.418393    59.418393 
   29000   -7849.5499   -7849.5499   -8000.3002   -8000.3002    291.63676    291.63676    123791.55    123791.55   -130.68436   -130.68436 
Loop time of 139.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.822 hours/ns, 7.155 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    | 138.35     | 138.35     | 138.35     |   0.0 | 98.99
Neigh   | 0.37434    | 0.37434    | 0.37434    |   0.0 |  0.27
Comm    | 0.2122     | 0.2122     | 0.2122     |   0.0 |  0.15
Output  | 0.00022728 | 0.00022728 | 0.00022728 |   0.0 |  0.00
Modify  | 0.71641    | 0.71641    | 0.71641    |   0.0 |  0.51
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:        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:      943804.0 ave      943804 max      943804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943804
Ave neighs/atom = 235.95100
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 = 292.932521079532, Press = 0.25515766238108
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   -7849.5499   -7849.5499   -8000.3002   -8000.3002    291.63676    291.63676    123791.55    123791.55   -130.68436   -130.68436 
   30000   -7850.5243   -7850.5243   -8002.8793   -8002.8793    294.74115    294.74115    123684.21    123684.21    149.25204    149.25204 
Loop time of 138.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.369 hours/ns, 7.240 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    | 136.74     | 136.74     | 136.74     |   0.0 | 98.99
Neigh   | 0.36859    | 0.36859    | 0.36859    |   0.0 |  0.27
Comm    | 0.21031    | 0.21031    | 0.21031    |   0.0 |  0.15
Output  | 0.00022023 | 0.00022023 | 0.00022023 |   0.0 |  0.00
Modify  | 0.71035    | 0.71035    | 0.71035    |   0.0 |  0.51
Other   |            | 0.1035     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8263.00 ave        8263 max        8263 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:      944050.0 ave      944050 max      944050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944050
Ave neighs/atom = 236.01250
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 = 292.945197294105, Press = 0.627541111965
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   -7850.5243   -7850.5243   -8002.8793   -8002.8793    294.74115    294.74115    123684.21    123684.21    149.25204    149.25204 
   31000   -7850.1893   -7850.1893   -7999.5651   -7999.5651    288.97749    288.97749    123797.23    123797.23   -169.51823   -169.51823 
Loop time of 139.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.809 hours/ns, 7.158 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    | 138.31     | 138.31     | 138.31     |   0.0 | 99.00
Neigh   | 0.37332    | 0.37332    | 0.37332    |   0.0 |  0.27
Comm    | 0.21108    | 0.21108    | 0.21108    |   0.0 |  0.15
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.71202    | 0.71202    | 0.71202    |   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:        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:      942960.0 ave      942960 max      942960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942960
Ave neighs/atom = 235.74000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
123729.158037682

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0