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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.615000084042549*${_u_distance}
variable latticeconst_converted equal 3.615000084042549*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500008404255
Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001
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 (36.150001 36.150001 36.150001)
  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 (36.150001 36.150001 36.150001)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6366698609    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6366698609*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6366698609 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_266134052596_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47241.637    47241.637    3659.8147    3659.8147 
    1000   -13822.532   -13822.532   -13987.775   -13987.775    319.67408    319.67408    47993.879    47993.879   -765.93747   -765.93747 
Loop time of 101.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.068 hours/ns, 9.897 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.959     | 99.959     | 99.959     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21305    | 0.21305    | 0.21305    |   0.0 |  0.21
Output  | 0.00027496 | 0.00027496 | 0.00027496 |   0.0 |  0.00
Modify  | 0.76306    | 0.76306    | 0.76306    |   0.0 |  0.76
Other   |            | 0.1075     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13822.532   -13822.532   -13987.775   -13987.775    319.67408    319.67408    47993.879    47993.879   -765.93747   -765.93747 
    2000   -13837.891   -13837.891   -13997.991   -13997.991    309.72378    309.72378    47926.637    47926.637     -97.6896     -97.6896 
Loop time of 102.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.558 hours/ns, 9.727 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    | 101.76     | 101.76     | 101.76     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2086     | 0.2086     | 0.2086     |   0.0 |  0.20
Output  | 0.00022101 | 0.00022101 | 0.00022101 |   0.0 |  0.00
Modify  | 0.73722    | 0.73722    | 0.73722    |   0.0 |  0.72
Other   |            | 0.1049     |            |       |  0.10

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:      897802.0 ave      897802 max      897802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897802
Ave neighs/atom = 224.45050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13837.891   -13837.891   -13997.991   -13997.991    309.72378    309.72378    47926.637    47926.637     -97.6896     -97.6896 
    3000   -13828.205   -13828.205   -13987.907   -13987.907    308.95553    308.95553    47981.012    47981.012     -584.225     -584.225 
Loop time of 97.8296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.883 ns/day, 27.175 hours/ns, 10.222 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    | 96.805     | 96.805     | 96.805     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20544    | 0.20544    | 0.20544    |   0.0 |  0.21
Output  | 0.00021461 | 0.00021461 | 0.00021461 |   0.0 |  0.00
Modify  | 0.71328    | 0.71328    | 0.71328    |   0.0 |  0.73
Other   |            | 0.1058     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898732.0 ave      898732 max      898732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898732
Ave neighs/atom = 224.68300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13828.205   -13828.205   -13987.907   -13987.907    308.95553    308.95553    47981.012    47981.012     -584.225     -584.225 
    4000   -13837.764   -13837.764   -13996.185   -13996.185    306.47503    306.47503    47899.054    47899.054    950.75046    950.75046 
Loop time of 98.4321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.878 ns/day, 27.342 hours/ns, 10.159 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    | 97.403     | 97.403     | 97.403     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20543    | 0.20543    | 0.20543    |   0.0 |  0.21
Output  | 0.00021612 | 0.00021612 | 0.00021612 |   0.0 |  0.00
Modify  | 0.71648    | 0.71648    | 0.71648    |   0.0 |  0.73
Other   |            | 0.1066     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898244.0 ave      898244 max      898244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898244
Ave neighs/atom = 224.56100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13837.764   -13837.764   -13996.185   -13996.185    306.47503    306.47503    47899.054    47899.054    950.75046    950.75046 
    5000   -13828.451   -13828.451   -13989.337   -13989.337     311.2454     311.2454    47962.934    47962.934   -152.32551   -152.32551 
Loop time of 104.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.894 hours/ns, 9.614 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    | 103.02     | 103.02     | 103.02     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20398    | 0.20398    | 0.20398    |   0.0 |  0.20
Output  | 0.0001843  | 0.0001843  | 0.0001843  |   0.0 |  0.00
Modify  | 0.69542    | 0.69542    | 0.69542    |   0.0 |  0.67
Other   |            | 0.1004     |            |       |  0.10

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:      898914.0 ave      898914 max      898914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898914
Ave neighs/atom = 224.72850
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 = 318.546500495593, Press = 608.132387132457
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13828.451   -13828.451   -13989.337   -13989.337     311.2454     311.2454    47962.934    47962.934   -152.32551   -152.32551 
    6000    -13835.79    -13835.79   -13995.197   -13995.197    308.38426    308.38426    47955.071    47955.071   -659.45871   -659.45871 
Loop time of 109.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.536 hours/ns, 9.097 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    | 108.9      | 108.9      | 108.9      |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20663    | 0.20663    | 0.20663    |   0.0 |  0.19
Output  | 0.000179   | 0.000179   | 0.000179   |   0.0 |  0.00
Modify  | 0.72641    | 0.72641    | 0.72641    |   0.0 |  0.66
Other   |            | 0.1003     |            |       |  0.09

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:      898392.0 ave      898392 max      898392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898392
Ave neighs/atom = 224.59800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.055751036201, Press = -18.0951665899038
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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    -13835.79    -13835.79   -13995.197   -13995.197    308.38426    308.38426    47955.071    47955.071   -659.45871   -659.45871 
    7000    -13831.31    -13831.31   -13995.353   -13995.353    317.35228    317.35228    47894.793    47894.793    1233.3383    1233.3383 
Loop time of 98.2291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.286 hours/ns, 10.180 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    | 97.208     | 97.208     | 97.208     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20014    | 0.20014    | 0.20014    |   0.0 |  0.20
Output  | 0.00022699 | 0.00022699 | 0.00022699 |   0.0 |  0.00
Modify  | 0.71681    | 0.71681    | 0.71681    |   0.0 |  0.73
Other   |            | 0.1036     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898306.0 ave      898306 max      898306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898306
Ave neighs/atom = 224.57650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.450227443004, Press = 30.0130829164555
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13831.31    -13831.31   -13995.353   -13995.353    317.35228    317.35228    47894.793    47894.793    1233.3383    1233.3383 
    8000   -13832.567   -13832.567   -13993.221   -13993.221    310.79624    310.79624    47981.373    47981.373   -1147.6072   -1147.6072 
Loop time of 110.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.649 hours/ns, 9.063 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    | 109.36     | 109.36     | 109.36     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20006    | 0.20006    | 0.20006    |   0.0 |  0.18
Output  | 0.00022881 | 0.00022881 | 0.00022881 |   0.0 |  0.00
Modify  | 0.67854    | 0.67854    | 0.67854    |   0.0 |  0.61
Other   |            | 0.09539    |            |       |  0.09

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:      899026.0 ave      899026 max      899026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899026
Ave neighs/atom = 224.75650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.156520335429, Press = 13.1405095949412
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13832.567   -13832.567   -13993.221   -13993.221    310.79624    310.79624    47981.373    47981.373   -1147.6072   -1147.6072 
    9000   -13838.113   -13838.113   -13999.018   -13999.018    311.28339    311.28339    47880.957    47880.957    1203.6795    1203.6795 
Loop time of 103.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.786 hours/ns, 9.650 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    | 102.66     | 102.66     | 102.66     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19663    | 0.19663    | 0.19663    |   0.0 |  0.19
Output  | 0.00017745 | 0.00017745 | 0.00017745 |   0.0 |  0.00
Modify  | 0.67186    | 0.67186    | 0.67186    |   0.0 |  0.65
Other   |            | 0.09641    |            |       |  0.09

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:      898064.0 ave      898064 max      898064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898064
Ave neighs/atom = 224.51600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.257776393006, Press = 7.06978589660304
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13838.113   -13838.113   -13999.018   -13999.018    311.28339    311.28339    47880.957    47880.957    1203.6795    1203.6795 
   10000   -13829.796   -13829.796   -13992.681   -13992.681    315.11319    315.11319    47972.678    47972.678   -751.58736   -751.58736 
Loop time of 110.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.677 hours/ns, 9.055 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.34     | 109.34     | 109.34     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21286    | 0.21286    | 0.21286    |   0.0 |  0.19
Output  | 0.00018315 | 0.00018315 | 0.00018315 |   0.0 |  0.00
Modify  | 0.78376    | 0.78376    | 0.78376    |   0.0 |  0.71
Other   |            | 0.105      |            |       |  0.10

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:      899386.0 ave      899386 max      899386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899386
Ave neighs/atom = 224.84650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.060686421392, Press = 13.4667755862859
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13829.796   -13829.796   -13992.681   -13992.681    315.11319    315.11319    47972.678    47972.678   -751.58736   -751.58736 
   11000   -13834.331   -13834.331   -13994.409   -13994.409    309.68234    309.68234    47919.689    47919.689    554.27352    554.27352 
Loop time of 114.513 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.809 hours/ns, 8.733 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    | 113.4      | 113.4      | 113.4      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21607    | 0.21607    | 0.21607    |   0.0 |  0.19
Output  | 0.0002302  | 0.0002302  | 0.0002302  |   0.0 |  0.00
Modify  | 0.79688    | 0.79688    | 0.79688    |   0.0 |  0.70
Other   |            | 0.1042     |            |       |  0.09

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:      898128.0 ave      898128 max      898128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898128
Ave neighs/atom = 224.53200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.523223555367, Press = -2.21403809161698
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13834.331   -13834.331   -13994.409   -13994.409    309.68234    309.68234    47919.689    47919.689    554.27352    554.27352 
   12000   -13830.801   -13830.801   -13992.891   -13992.891    313.57534    313.57534    47925.163    47925.163    628.12453    628.12453 
Loop time of 113.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.614 hours/ns, 8.787 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    | 112.7      | 112.7      | 112.7      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21546    | 0.21546    | 0.21546    |   0.0 |  0.19
Output  | 0.00018036 | 0.00018036 | 0.00018036 |   0.0 |  0.00
Modify  | 0.79522    | 0.79522    | 0.79522    |   0.0 |  0.70
Other   |            | 0.105      |            |       |  0.09

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:      898736.0 ave      898736 max      898736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898736
Ave neighs/atom = 224.68400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.413908078513, Press = 10.1223895577423
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13830.801   -13830.801   -13992.891   -13992.891    313.57534    313.57534    47925.163    47925.163    628.12453    628.12453 
   13000   -13838.696   -13838.696   -13996.631   -13996.631    305.53579    305.53579    47968.974    47968.974   -1167.3319   -1167.3319 
Loop time of 125.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.878 hours/ns, 7.964 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    | 124.41     | 124.41     | 124.41     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22205    | 0.22205    | 0.22205    |   0.0 |  0.18
Output  | 0.00018319 | 0.00018319 | 0.00018319 |   0.0 |  0.00
Modify  | 0.82739    | 0.82739    | 0.82739    |   0.0 |  0.66
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:        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:      898766.0 ave      898766 max      898766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898766
Ave neighs/atom = 224.69150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.131565891997, Press = 0.736100583311539
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13838.696   -13838.696   -13996.631   -13996.631    305.53579    305.53579    47968.974    47968.974   -1167.3319   -1167.3319 
   14000   -13831.171   -13831.171   -13994.731   -13994.731    316.41774    316.41774    47911.471    47911.471    807.02218    807.02218 
Loop time of 122.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.025 hours/ns, 8.164 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    | 121.31     | 121.31     | 121.31     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22489    | 0.22489    | 0.22489    |   0.0 |  0.18
Output  | 0.00018112 | 0.00018112 | 0.00018112 |   0.0 |  0.00
Modify  | 0.84801    | 0.84801    | 0.84801    |   0.0 |  0.69
Other   |            | 0.1073     |            |       |  0.09

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:      898310.0 ave      898310 max      898310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898310
Ave neighs/atom = 224.57750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.037114971083, Press = 3.19978275597817
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13831.171   -13831.171   -13994.731   -13994.731    316.41774    316.41774    47911.471    47911.471    807.02218    807.02218 
   15000   -13828.136   -13828.136   -13993.497   -13993.497    319.90253    319.90253    47972.963    47972.963   -826.04231   -826.04231 
Loop time of 117.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.777 hours/ns, 8.475 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    | 116.86     | 116.86     | 116.86     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21931    | 0.21931    | 0.21931    |   0.0 |  0.19
Output  | 0.00018688 | 0.00018688 | 0.00018688 |   0.0 |  0.00
Modify  | 0.81038    | 0.81038    | 0.81038    |   0.0 |  0.69
Other   |            | 0.1059     |            |       |  0.09

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:      898692.0 ave      898692 max      898692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898692
Ave neighs/atom = 224.67300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.027773899265, Press = 6.31243015389663
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13828.136   -13828.136   -13993.497   -13993.497    319.90253    319.90253    47972.963    47972.963   -826.04231   -826.04231 
   16000   -13834.574   -13834.574   -13996.019   -13996.019    312.32561    312.32561    47935.365    47935.365   -54.204761   -54.204761 
Loop time of 109.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.468 hours/ns, 9.117 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.71     | 108.71     | 108.71     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20023    | 0.20023    | 0.20023    |   0.0 |  0.18
Output  | 0.00023043 | 0.00023043 | 0.00023043 |   0.0 |  0.00
Modify  | 0.67927    | 0.67927    | 0.67927    |   0.0 |  0.62
Other   |            | 0.09598    |            |       |  0.09

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:      898258.0 ave      898258 max      898258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898258
Ave neighs/atom = 224.56450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.120121721004, Press = -1.33765083496144
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13834.574   -13834.574   -13996.019   -13996.019    312.32561    312.32561    47935.365    47935.365   -54.204761   -54.204761 
   17000   -13832.029   -13832.029   -13995.076   -13995.076    315.42379    315.42379    47883.273    47883.273    1612.4399    1612.4399 
Loop time of 112.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.294 hours/ns, 8.876 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.68     | 111.68     | 111.68     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20137    | 0.20137    | 0.20137    |   0.0 |  0.18
Output  | 0.00018391 | 0.00018391 | 0.00018391 |   0.0 |  0.00
Modify  | 0.68145    | 0.68145    | 0.68145    |   0.0 |  0.60
Other   |            | 0.09564    |            |       |  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:      898514.0 ave      898514 max      898514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898514
Ave neighs/atom = 224.62850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210099460619, Press = 6.10436500386065
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13832.029   -13832.029   -13995.076   -13995.076    315.42379    315.42379    47883.273    47883.273    1612.4399    1612.4399 
   18000   -13839.399   -13839.399   -13994.516   -13994.516    300.08268    300.08268    48007.007    48007.007    -2146.736    -2146.736 
Loop time of 105.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.219 hours/ns, 9.507 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    | 104.22     | 104.22     | 104.22     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19593    | 0.19593    | 0.19593    |   0.0 |  0.19
Output  | 0.00018477 | 0.00018477 | 0.00018477 |   0.0 |  0.00
Modify  | 0.67425    | 0.67425    | 0.67425    |   0.0 |  0.64
Other   |            | 0.09626    |            |       |  0.09

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:      899154.0 ave      899154 max      899154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899154
Ave neighs/atom = 224.78850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.185409011409, Press = 3.26465205251482
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13839.399   -13839.399   -13994.516   -13994.516    300.08268    300.08268    48007.007    48007.007    -2146.736    -2146.736 
   19000   -13829.028   -13829.028   -13996.069   -13996.069     323.1526     323.1526    47927.923    47927.923    284.39268    284.39268 
Loop time of 96.9935 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.943 hours/ns, 10.310 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    | 96.031     | 96.031     | 96.031     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19232    | 0.19232    | 0.19232    |   0.0 |  0.20
Output  | 0.00017648 | 0.00017648 | 0.00017648 |   0.0 |  0.00
Modify  | 0.67006    | 0.67006    | 0.67006    |   0.0 |  0.69
Other   |            | 0.09999    |            |       |  0.10

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:      897814.0 ave      897814 max      897814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897814
Ave neighs/atom = 224.45350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.147965846234, Press = 1.4129393815387
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13829.028   -13829.028   -13996.069   -13996.069     323.1526     323.1526    47927.923    47927.923    284.39268    284.39268 
   20000   -13837.259   -13837.259    -13997.99    -13997.99    310.94527    310.94527    47927.155    47927.155   -31.207324   -31.207324 
Loop time of 89.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.925 hours/ns, 11.144 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.772     | 88.772     | 88.772     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19026    | 0.19026    | 0.19026    |   0.0 |  0.21
Output  | 0.00022002 | 0.00022002 | 0.00022002 |   0.0 |  0.00
Modify  | 0.66715    | 0.66715    | 0.66715    |   0.0 |  0.74
Other   |            | 0.1011     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898688.0 ave      898688 max      898688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898688
Ave neighs/atom = 224.67200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.128844057232, Press = 3.05448347248717
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13837.259   -13837.259    -13997.99    -13997.99    310.94527    310.94527    47927.155    47927.155   -31.207324   -31.207324 
   21000   -13832.625   -13832.625   -13994.766   -13994.766    313.67299    313.67299    47940.098    47940.098   -19.281956   -19.281956 
Loop time of 115.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.099 hours/ns, 8.654 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.45     | 114.45     | 114.45     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21665    | 0.21665    | 0.21665    |   0.0 |  0.19
Output  | 0.0001773  | 0.0001773  | 0.0001773  |   0.0 |  0.00
Modify  | 0.7824     | 0.7824     | 0.7824     |   0.0 |  0.68
Other   |            | 0.1036     |            |       |  0.09

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:      898728.0 ave      898728 max      898728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898728
Ave neighs/atom = 224.68200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.10444144532, Press = 0.775930660950179
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13832.625   -13832.625   -13994.766   -13994.766    313.67299    313.67299    47940.098    47940.098   -19.281956   -19.281956 
   22000   -13834.045   -13834.045   -13994.087   -13994.087    309.61169    309.61169    47915.772    47915.772    712.97428    712.97428 
Loop time of 92.2545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.937 ns/day, 25.626 hours/ns, 10.840 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.286     | 91.286     | 91.286     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19209    | 0.19209    | 0.19209    |   0.0 |  0.21
Output  | 0.00017809 | 0.00017809 | 0.00017809 |   0.0 |  0.00
Modify  | 0.67472    | 0.67472    | 0.67472    |   0.0 |  0.73
Other   |            | 0.1011     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898418.0 ave      898418 max      898418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898418
Ave neighs/atom = 224.60450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.167353402833, Press = 3.7542118927302
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13834.045   -13834.045   -13994.087   -13994.087    309.61169    309.61169    47915.772    47915.772    712.97428    712.97428 
   23000   -13833.154   -13833.154   -13995.436   -13995.436    313.94706    313.94706    47981.117    47981.117   -1329.2143   -1329.2143 
Loop time of 92.3816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.935 ns/day, 25.662 hours/ns, 10.825 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.412     | 91.412     | 91.412     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19419    | 0.19419    | 0.19419    |   0.0 |  0.21
Output  | 0.00017986 | 0.00017986 | 0.00017986 |   0.0 |  0.00
Modify  | 0.67374    | 0.67374    | 0.67374    |   0.0 |  0.73
Other   |            | 0.1018     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898676.0 ave      898676 max      898676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898676
Ave neighs/atom = 224.66900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.263166563796, Press = -1.08565047154327
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13833.154   -13833.154   -13995.436   -13995.436    313.94706    313.94706    47981.117    47981.117   -1329.2143   -1329.2143 
   24000    -13827.86    -13827.86   -13992.298   -13992.298    318.11698    318.11698    47865.783    47865.783      2424.46      2424.46 
Loop time of 95.1034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.418 hours/ns, 10.515 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.097     | 94.097     | 94.097     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19942    | 0.19942    | 0.19942    |   0.0 |  0.21
Output  | 0.00018317 | 0.00018317 | 0.00018317 |   0.0 |  0.00
Modify  | 0.70423    | 0.70423    | 0.70423    |   0.0 |  0.74
Other   |            | 0.1027     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      898194.0 ave      898194 max      898194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898194
Ave neighs/atom = 224.54850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.307887679004, Press = 2.97955625938294
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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    -13827.86    -13827.86   -13992.298   -13992.298    318.11698    318.11698    47865.783    47865.783      2424.46      2424.46 
   25000   -13834.857   -13834.857   -13994.966   -13994.966    309.74265    309.74265    47988.438    47988.438   -1535.8915   -1535.8915 
Loop time of 124.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.599 hours/ns, 8.028 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.34     | 123.34     | 123.34     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23328    | 0.23328    | 0.23328    |   0.0 |  0.19
Output  | 0.00018062 | 0.00018062 | 0.00018062 |   0.0 |  0.00
Modify  | 0.87548    | 0.87548    | 0.87548    |   0.0 |  0.70
Other   |            | 0.1101     |            |       |  0.09

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:      899512.0 ave      899512 max      899512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899512
Ave neighs/atom = 224.87800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.310801137045, Press = 2.93015958160473
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13834.857   -13834.857   -13994.966   -13994.966    309.74265    309.74265    47988.438    47988.438   -1535.8915   -1535.8915 
   26000     -13833.1     -13833.1   -13993.819   -13993.819    310.92073    310.92073    47930.676    47930.676    279.04084    279.04084 
Loop time of 111.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.072 hours/ns, 8.940 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    | 110.86     | 110.86     | 110.86     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20492    | 0.20492    | 0.20492    |   0.0 |  0.18
Output  | 0.00018309 | 0.00018309 | 0.00018309 |   0.0 |  0.00
Modify  | 0.69937    | 0.69937    | 0.69937    |   0.0 |  0.63
Other   |            | 0.09721    |            |       |  0.09

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:      898038.0 ave      898038 max      898038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898038
Ave neighs/atom = 224.50950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47939.793406212

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0