# 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 3.520000764727593*${_u_distance}
variable latticeconst_converted equal 3.520000764727593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000076472759
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2364258484    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2364258484/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2364258484/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2364258484/(1*1*${_u_distance})
variable      V0_metal equal 43614.2364258484/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2364258484*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2364258484 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_657255834688_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.236    43614.236    3204.6783    3204.6783 
    1000   -17541.275   -17541.275   -17677.507   -17677.507    263.54857    263.54857    44012.944    44012.944    926.32624    926.32624 
Loop time of 71.5027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.862 hours/ns, 13.985 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    | 70.41      | 70.41      | 70.41      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21817    | 0.21817    | 0.21817    |   0.0 |  0.31
Output  | 0.00026832 | 0.00026832 | 0.00026832 |   0.0 |  0.00
Modify  | 0.76858    | 0.76858    | 0.76858    |   0.0 |  1.07
Other   |            | 0.1055     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17541.275   -17541.275   -17677.507   -17677.507    263.54857    263.54857    44012.944    44012.944    926.32624    926.32624 
    2000   -17542.827   -17542.827   -17676.834   -17676.834     259.2455     259.2455    44044.485    44044.485   -735.89804   -735.89804 
Loop time of 74.0068 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.557 hours/ns, 13.512 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    | 72.9       | 72.9       | 72.9       |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21826    | 0.21826    | 0.21826    |   0.0 |  0.29
Output  | 0.00021674 | 0.00021674 | 0.00021674 |   0.0 |  0.00
Modify  | 0.78099    | 0.78099    | 0.78099    |   0.0 |  1.06
Other   |            | 0.1073     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714470.0 ave      714470 max      714470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714470
Ave neighs/atom = 178.61750
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17542.827   -17542.827   -17676.834   -17676.834     259.2455     259.2455    44044.485    44044.485   -735.89804   -735.89804 
    3000    -17547.61    -17547.61   -17676.961   -17676.961    250.23825    250.23825    44020.659    44020.659    346.64022    346.64022 
Loop time of 77.1178 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.120 ns/day, 21.422 hours/ns, 12.967 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    | 75.953     | 75.953     | 75.953     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22792    | 0.22792    | 0.22792    |   0.0 |  0.30
Output  | 0.00021567 | 0.00021567 | 0.00021567 |   0.0 |  0.00
Modify  | 0.82495    | 0.82495    | 0.82495    |   0.0 |  1.07
Other   |            | 0.1117     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714174.0 ave      714174 max      714174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714174
Ave neighs/atom = 178.54350
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -17547.61    -17547.61   -17676.961   -17676.961    250.23825    250.23825    44020.659    44020.659    346.64022    346.64022 
    4000   -17540.912   -17540.912   -17673.515   -17673.515    256.52822    256.52822    44042.907    44042.907   -232.70111   -232.70111 
Loop time of 68.6118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 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    | 67.64      | 67.64      | 67.64      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20054    | 0.20054    | 0.20054    |   0.0 |  0.29
Output  | 0.00021899 | 0.00021899 | 0.00021899 |   0.0 |  0.00
Modify  | 0.67278    | 0.67278    | 0.67278    |   0.0 |  0.98
Other   |            | 0.09863    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714728.0 ave      714728 max      714728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714728
Ave neighs/atom = 178.68200
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 = 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17540.912   -17540.912   -17673.515   -17673.515    256.52822    256.52822    44042.907    44042.907   -232.70111   -232.70111 
    5000   -17547.872   -17547.872   -17676.586   -17676.586    249.00613    249.00613    44022.299    44022.299    264.34199    264.34199 
Loop time of 75.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.152 ns/day, 20.839 hours/ns, 13.330 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    | 73.894     | 73.894     | 73.894     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21946    | 0.21946    | 0.21946    |   0.0 |  0.29
Output  | 0.00023077 | 0.00023077 | 0.00023077 |   0.0 |  0.00
Modify  | 0.79735    | 0.79735    | 0.79735    |   0.0 |  1.06
Other   |            | 0.108      |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714626.0 ave      714626 max      714626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714626
Ave neighs/atom = 178.65650
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 = 250.62612120511, Press = -211.716334726813
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17547.872   -17547.872   -17676.586   -17676.586    249.00613    249.00613    44022.299    44022.299    264.34199    264.34199 
    6000   -17543.195   -17543.195   -17673.873   -17673.873    252.80728    252.80728    44017.774    44017.774    844.61651    844.61651 
Loop time of 71.1027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 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    | 70.042     | 70.042     | 70.042     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20673    | 0.20673    | 0.20673    |   0.0 |  0.29
Output  | 0.00027024 | 0.00027024 | 0.00027024 |   0.0 |  0.00
Modify  | 0.74766    | 0.74766    | 0.74766    |   0.0 |  1.05
Other   |            | 0.1064     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714678.0 ave      714678 max      714678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714678
Ave neighs/atom = 178.66950
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 = 253.190548808285, Press = -22.576808693913
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17543.195   -17543.195   -17673.873   -17673.873    252.80728    252.80728    44017.774    44017.774    844.61651    844.61651 
    7000   -17543.969   -17543.969   -17676.846   -17676.846    257.05817    257.05817    43994.794    43994.794     1630.317     1630.317 
Loop time of 73.1825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.328 hours/ns, 13.664 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    | 72.072     | 72.072     | 72.072     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21411    | 0.21411    | 0.21411    |   0.0 |  0.29
Output  | 0.00017499 | 0.00017499 | 0.00017499 |   0.0 |  0.00
Modify  | 0.78985    | 0.78985    | 0.78985    |   0.0 |  1.08
Other   |            | 0.1065     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715056.0 ave      715056 max      715056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715056
Ave neighs/atom = 178.76400
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 = 252.965388268472, Press = 15.5357842604546
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17543.969   -17543.969   -17676.846   -17676.846    257.05817    257.05817    43994.794    43994.794     1630.317     1630.317 
    8000   -17542.836   -17542.836   -17676.633   -17676.633    258.83989    258.83989    44065.229    44065.229    -1749.451    -1749.451 
Loop time of 66.4716 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.464 hours/ns, 15.044 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    | 65.507     | 65.507     | 65.507     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19272    | 0.19272    | 0.19272    |   0.0 |  0.29
Output  | 0.00017981 | 0.00017981 | 0.00017981 |   0.0 |  0.00
Modify  | 0.66999    | 0.66999    | 0.66999    |   0.0 |  1.01
Other   |            | 0.1018     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715210.0 ave      715210 max      715210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715210
Ave neighs/atom = 178.80250
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 = 252.576398190369, Press = 14.6226150928687
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17542.836   -17542.836   -17676.633   -17676.633    258.83989    258.83989    44065.229    44065.229    -1749.451    -1749.451 
    9000   -17545.522   -17545.522   -17676.644   -17676.644     253.6644     253.6644    44063.075    44063.075   -1491.4676   -1491.4676 
Loop time of 75.8276 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 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    | 74.659     | 74.659     | 74.659     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22251    | 0.22251    | 0.22251    |   0.0 |  0.29
Output  | 0.00017935 | 0.00017935 | 0.00017935 |   0.0 |  0.00
Modify  | 0.83666    | 0.83666    | 0.83666    |   0.0 |  1.10
Other   |            | 0.1097     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714296.0 ave      714296 max      714296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714296
Ave neighs/atom = 178.57400
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 = 252.399167765187, Press = -6.20952474896796
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17545.522   -17545.522   -17676.644   -17676.644     253.6644     253.6644    44063.075    44063.075   -1491.4676   -1491.4676 
   10000   -17539.426   -17539.426    -17673.92    -17673.92    260.18722    260.18722    44046.319    44046.319   -287.80359   -287.80359 
Loop time of 69.0651 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.185 hours/ns, 14.479 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    | 68.066     | 68.066     | 68.066     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20189    | 0.20189    | 0.20189    |   0.0 |  0.29
Output  | 0.00017798 | 0.00017798 | 0.00017798 |   0.0 |  0.00
Modify  | 0.69914    | 0.69914    | 0.69914    |   0.0 |  1.01
Other   |            | 0.09825    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      713802.0 ave      713802 max      713802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713802
Ave neighs/atom = 178.45050
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 = 252.726788891264, Press = -6.42069712425285
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17539.426   -17539.426    -17673.92    -17673.92    260.18722    260.18722    44046.319    44046.319   -287.80359   -287.80359 
   11000    -17542.84    -17542.84   -17674.029   -17674.029    253.79492    253.79492    44017.605    44017.605    947.48327    947.48327 
Loop time of 71.2798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.800 hours/ns, 14.029 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    | 70.229     | 70.229     | 70.229     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20971    | 0.20971    | 0.20971    |   0.0 |  0.29
Output  | 0.00017981 | 0.00017981 | 0.00017981 |   0.0 |  0.00
Modify  | 0.73983    | 0.73983    | 0.73983    |   0.0 |  1.04
Other   |            | 0.1008     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714366.0 ave      714366 max      714366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714366
Ave neighs/atom = 178.59150
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 = 252.865274982102, Press = -3.18865983922762
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17542.84    -17542.84   -17674.029   -17674.029    253.79492    253.79492    44017.605    44017.605    947.48327    947.48327 
   12000   -17547.879   -17547.879   -17676.496   -17676.496    248.81777    248.81777    43995.106    43995.106    1839.7048    1839.7048 
Loop time of 76.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.284 hours/ns, 13.051 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    | 75.449     | 75.449     | 75.449     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22496    | 0.22496    | 0.22496    |   0.0 |  0.29
Output  | 0.00027989 | 0.00027989 | 0.00027989 |   0.0 |  0.00
Modify  | 0.83983    | 0.83983    | 0.83983    |   0.0 |  1.10
Other   |            | 0.1085     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715034.0 ave      715034 max      715034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715034
Ave neighs/atom = 178.75850
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 = 252.776472815977, Press = 2.870963553938
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17547.879   -17547.879   -17676.496   -17676.496    248.81777    248.81777    43995.106    43995.106    1839.7048    1839.7048 
   13000   -17544.319   -17544.319     -17676.4     -17676.4    255.51856    255.51856    44073.427    44073.427   -2203.9463   -2203.9463 
Loop time of 76.5147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.254 hours/ns, 13.069 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    | 75.33      | 75.33      | 75.33      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22705    | 0.22705    | 0.22705    |   0.0 |  0.30
Output  | 0.00022939 | 0.00022939 | 0.00022939 |   0.0 |  0.00
Modify  | 0.84843    | 0.84843    | 0.84843    |   0.0 |  1.11
Other   |            | 0.1093     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715058.0 ave      715058 max      715058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715058
Ave neighs/atom = 178.76450
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 = 252.774171051855, Press = 5.8776432788969
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17544.319   -17544.319     -17676.4     -17676.4    255.51856    255.51856    44073.427    44073.427   -2203.9463   -2203.9463 
   14000   -17548.748   -17548.748   -17677.852   -17677.852    249.76162    249.76162    44076.264    44076.264   -2574.3744   -2574.3744 
Loop time of 76.4372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.233 hours/ns, 13.083 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    | 75.265     | 75.265     | 75.265     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22478    | 0.22478    | 0.22478    |   0.0 |  0.29
Output  | 0.00018096 | 0.00018096 | 0.00018096 |   0.0 |  0.00
Modify  | 0.83818    | 0.83818    | 0.83818    |   0.0 |  1.10
Other   |            | 0.1095     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714068.0 ave      714068 max      714068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714068
Ave neighs/atom = 178.51700
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 = 252.622768868434, Press = -2.44406358949017
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17548.748   -17548.748   -17677.852   -17677.852    249.76162    249.76162    44076.264    44076.264   -2574.3744   -2574.3744 
   15000   -17546.403   -17546.403   -17677.119   -17677.119    252.87822    252.87822     44034.93     44034.93   -353.30776   -353.30776 
Loop time of 76.4754 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.243 hours/ns, 13.076 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    | 75.296     | 75.296     | 75.296     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22554    | 0.22554    | 0.22554    |   0.0 |  0.29
Output  | 0.00018165 | 0.00018165 | 0.00018165 |   0.0 |  0.00
Modify  | 0.84423    | 0.84423    | 0.84423    |   0.0 |  1.10
Other   |            | 0.1094     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      713816.0 ave      713816 max      713816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713816
Ave neighs/atom = 178.45400
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 = 252.653807592503, Press = -3.54545617084007
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17546.403   -17546.403   -17677.119   -17677.119    252.87822    252.87822     44034.93     44034.93   -353.30776   -353.30776 
   16000       -17542       -17542   -17674.953   -17674.953    257.20734    257.20734    44023.651    44023.651    592.35968    592.35968 
Loop time of 76.4599 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.239 hours/ns, 13.079 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    | 75.279     | 75.279     | 75.279     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22564    | 0.22564    | 0.22564    |   0.0 |  0.30
Output  | 0.00018631 | 0.00018631 | 0.00018631 |   0.0 |  0.00
Modify  | 0.84542    | 0.84542    | 0.84542    |   0.0 |  1.11
Other   |            | 0.1092     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714440.0 ave      714440 max      714440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714440
Ave neighs/atom = 178.61000
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 = 252.793317884079, Press = -2.25332047060103
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000       -17542       -17542   -17674.953   -17674.953    257.20734    257.20734    44023.651    44023.651    592.35968    592.35968 
   17000   -17543.253   -17543.253   -17675.617   -17675.617    256.06604    256.06604    44019.662    44019.662    718.59783    718.59783 
Loop time of 74.5586 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.159 ns/day, 20.711 hours/ns, 13.412 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    | 73.415     | 73.415     | 73.415     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21928    | 0.21928    | 0.21928    |   0.0 |  0.29
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.81638    | 0.81638    | 0.81638    |   0.0 |  1.09
Other   |            | 0.1078     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714840.0 ave      714840 max      714840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714840
Ave neighs/atom = 178.71000
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 = 252.864408244268, Press = 0.696513331067771
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17543.253   -17543.253   -17675.617   -17675.617    256.06604    256.06604    44019.662    44019.662    718.59783    718.59783 
   18000   -17543.197   -17543.197   -17673.805   -17673.805    252.66991    252.66991    44045.358    44045.358   -529.85747   -529.85747 
Loop time of 65.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.252 hours/ns, 15.219 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    | 64.745     | 64.745     | 64.745     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18995    | 0.18995    | 0.18995    |   0.0 |  0.29
Output  | 0.00017611 | 0.00017611 | 0.00017611 |   0.0 |  0.00
Modify  | 0.66892    | 0.66892    | 0.66892    |   0.0 |  1.02
Other   |            | 0.1016     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714728.0 ave      714728 max      714728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714728
Ave neighs/atom = 178.68200
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 = 253.045699617409, Press = 1.07008489059895
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17543.197   -17543.197   -17673.805   -17673.805    252.66991    252.66991    44045.358    44045.358   -529.85747   -529.85747 
   19000   -17542.438   -17542.438   -17674.318   -17674.318    255.13126    255.13126    44063.215    44063.215   -1466.1543   -1466.1543 
Loop time of 65.7811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.273 hours/ns, 15.202 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    | 64.819     | 64.819     | 64.819     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19107    | 0.19107    | 0.19107    |   0.0 |  0.29
Output  | 0.00017769 | 0.00017769 | 0.00017769 |   0.0 |  0.00
Modify  | 0.66925    | 0.66925    | 0.66925    |   0.0 |  1.02
Other   |            | 0.1013     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714692.0 ave      714692 max      714692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714692
Ave neighs/atom = 178.67300
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 = 253.038011678942, Press = -1.58288675412213
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17542.438   -17542.438   -17674.318   -17674.318    255.13126    255.13126    44063.215    44063.215   -1466.1543   -1466.1543 
   20000   -17544.402   -17544.402   -17676.335   -17676.335    255.23381    255.23381    44039.974    44039.974   -574.04221   -574.04221 
Loop time of 65.7365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.260 hours/ns, 15.212 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    | 64.776     | 64.776     | 64.776     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19001    | 0.19001    | 0.19001    |   0.0 |  0.29
Output  | 0.00017831 | 0.00017831 | 0.00017831 |   0.0 |  0.00
Modify  | 0.66872    | 0.66872    | 0.66872    |   0.0 |  1.02
Other   |            | 0.1014     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714402.0 ave      714402 max      714402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714402
Ave neighs/atom = 178.60050
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 = 253.072206159025, Press = -3.27752645875676
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17544.402   -17544.402   -17676.335   -17676.335    255.23381    255.23381    44039.974    44039.974   -574.04221   -574.04221 
   21000   -17545.036   -17545.036   -17677.318   -17677.318    255.90859    255.90859    43995.593    43995.593    1518.8126    1518.8126 
Loop time of 72.4078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.113 hours/ns, 13.811 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    | 71.311     | 71.311     | 71.311     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21188    | 0.21188    | 0.21188    |   0.0 |  0.29
Output  | 0.00023108 | 0.00023108 | 0.00023108 |   0.0 |  0.00
Modify  | 0.77882    | 0.77882    | 0.77882    |   0.0 |  1.08
Other   |            | 0.106      |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714636.0 ave      714636 max      714636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714636
Ave neighs/atom = 178.65900
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 = 253.18405792776, Press = -1.76208872578693
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17545.036   -17545.036   -17677.318   -17677.318    255.90859    255.90859    43995.593    43995.593    1518.8126    1518.8126 
   22000   -17546.307   -17546.307   -17676.487   -17676.487    251.84143    251.84143    43985.726    43985.726    2140.0035    2140.0035 
Loop time of 75.2218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.149 ns/day, 20.895 hours/ns, 13.294 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    | 74.075     | 74.075     | 74.075     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2224     | 0.2224     | 0.2224     |   0.0 |  0.30
Output  | 0.00017654 | 0.00017654 | 0.00017654 |   0.0 |  0.00
Modify  | 0.8174     | 0.8174     | 0.8174     |   0.0 |  1.09
Other   |            | 0.107      |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715140.0 ave      715140 max      715140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715140
Ave neighs/atom = 178.78500
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 = 253.230440414669, Press = 2.43393469267461
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17546.307   -17546.307   -17676.487   -17676.487    251.84143    251.84143    43985.726    43985.726    2140.0035    2140.0035 
   23000   -17539.218   -17539.218   -17673.338   -17673.338    259.46451    259.46451    44068.214    44068.214   -1307.2111   -1307.2111 
Loop time of 74.7822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.773 hours/ns, 13.372 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    | 73.648     | 73.648     | 73.648     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21986    | 0.21986    | 0.21986    |   0.0 |  0.29
Output  | 0.00019217 | 0.00019217 | 0.00019217 |   0.0 |  0.00
Modify  | 0.80493    | 0.80493    | 0.80493    |   0.0 |  1.08
Other   |            | 0.109      |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714884.0 ave      714884 max      714884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714884
Ave neighs/atom = 178.72100
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 = 253.298005655265, Press = 3.04777052431896
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17539.218   -17539.218   -17673.338   -17673.338    259.46451    259.46451    44068.214    44068.214   -1307.2111   -1307.2111 
   24000   -17544.912   -17544.912   -17676.298   -17676.298    254.17603    254.17603    44062.388    44062.388    -1540.102    -1540.102 
Loop time of 73.7351 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 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    | 72.613     | 72.613     | 72.613     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21868    | 0.21868    | 0.21868    |   0.0 |  0.30
Output  | 0.00022693 | 0.00022693 | 0.00022693 |   0.0 |  0.00
Modify  | 0.79629    | 0.79629    | 0.79629    |   0.0 |  1.08
Other   |            | 0.1074     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714126.0 ave      714126 max      714126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714126
Ave neighs/atom = 178.53150
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 = 253.336812349219, Press = -1.04839854354907
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17544.912   -17544.912   -17676.298   -17676.298    254.17603    254.17603    44062.388    44062.388    -1540.102    -1540.102 
   25000   -17543.496   -17543.496   -17674.248   -17674.248    252.94957    252.94957    44043.276    44043.276   -439.36703   -439.36703 
Loop time of 71.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.726 hours/ns, 14.082 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    | 69.944     | 69.944     | 69.944     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20838    | 0.20838    | 0.20838    |   0.0 |  0.29
Output  | 0.00021789 | 0.00021789 | 0.00021789 |   0.0 |  0.00
Modify  | 0.75377    | 0.75377    | 0.75377    |   0.0 |  1.06
Other   |            | 0.1058     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714306.0 ave      714306 max      714306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714306
Ave neighs/atom = 178.57650
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 = 253.340970727722, Press = -0.761349680326526
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17543.496   -17543.496   -17674.248   -17674.248    252.94957    252.94957    44043.276    44043.276   -439.36703   -439.36703 
   26000   -17549.375   -17549.375   -17677.985   -17677.985    248.80453    248.80453    44019.292    44019.292    352.65296    352.65296 
Loop time of 66.4783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.466 hours/ns, 15.042 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    | 65.509     | 65.509     | 65.509     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19534    | 0.19534    | 0.19534    |   0.0 |  0.29
Output  | 0.00017704 | 0.00017704 | 0.00017704 |   0.0 |  0.00
Modify  | 0.6719     | 0.6719     | 0.6719     |   0.0 |  1.01
Other   |            | 0.1018     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714598.0 ave      714598 max      714598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714598
Ave neighs/atom = 178.64950
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 = 253.266953886419, Press = -1.36262215977926
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17549.375   -17549.375   -17677.985   -17677.985    248.80453    248.80453    44019.292    44019.292    352.65296    352.65296 
   27000   -17545.258   -17545.258   -17675.913   -17675.913    252.76075    252.76075     44001.01     44001.01     1669.837     1669.837 
Loop time of 74.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.801 hours/ns, 13.354 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    | 73.727     | 73.727     | 73.727     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22276    | 0.22276    | 0.22276    |   0.0 |  0.30
Output  | 0.00018006 | 0.00018006 | 0.00018006 |   0.0 |  0.00
Modify  | 0.82433    | 0.82433    | 0.82433    |   0.0 |  1.10
Other   |            | 0.1095     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714480.0 ave      714480 max      714480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714480
Ave neighs/atom = 178.62000
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 = 253.272769892318, Press = -0.859251041306338
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17545.258   -17545.258   -17675.913   -17675.913    252.76075    252.76075     44001.01     44001.01     1669.837     1669.837 
   28000   -17545.044   -17545.044   -17675.463   -17675.463     252.3045     252.3045    43998.718    43998.718    1643.0555    1643.0555 
Loop time of 76.1961 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.166 hours/ns, 13.124 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.012     | 75.012     | 75.012     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22611    | 0.22611    | 0.22611    |   0.0 |  0.30
Output  | 0.0001793  | 0.0001793  | 0.0001793  |   0.0 |  0.00
Modify  | 0.84685    | 0.84685    | 0.84685    |   0.0 |  1.11
Other   |            | 0.1112     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714882.0 ave      714882 max      714882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714882
Ave neighs/atom = 178.72050
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 = 253.312491086032, Press = 1.41410824425185
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17545.044   -17545.044   -17675.463   -17675.463     252.3045     252.3045    43998.718    43998.718    1643.0555    1643.0555 
   29000   -17546.705   -17546.705    -17677.98    -17677.98    253.96214    253.96214     44049.12     44049.12   -1239.7921   -1239.7921 
Loop time of 69.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.363 hours/ns, 14.346 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    | 68.683     | 68.683     | 68.683     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20614    | 0.20614    | 0.20614    |   0.0 |  0.30
Output  | 0.00018008 | 0.00018008 | 0.00018008 |   0.0 |  0.00
Modify  | 0.71709    | 0.71709    | 0.71709    |   0.0 |  1.03
Other   |            | 0.1013     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714944.0 ave      714944 max      714944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714944
Ave neighs/atom = 178.73600
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 = 253.345022587272, Press = 1.33933331219817
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17546.705   -17546.705    -17677.98    -17677.98    253.96214    253.96214     44049.12     44049.12   -1239.7921   -1239.7921 
   30000   -17546.747   -17546.747   -17674.758   -17674.758    247.64725    247.64725    44055.388    44055.388   -1060.8645   -1060.8645 
Loop time of 67.0611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.628 hours/ns, 14.912 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    | 66.092     | 66.092     | 66.092     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19657    | 0.19657    | 0.19657    |   0.0 |  0.29
Output  | 0.00017867 | 0.00017867 | 0.00017867 |   0.0 |  0.00
Modify  | 0.67312    | 0.67312    | 0.67312    |   0.0 |  1.00
Other   |            | 0.09871    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714088.0 ave      714088 max      714088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714088
Ave neighs/atom = 178.52200
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 = 253.321547835069, Press = -0.934914917845982
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17546.747   -17546.747   -17674.758   -17674.758    247.64725    247.64725    44055.388    44055.388   -1060.8645   -1060.8645 
   31000    -17548.34    -17548.34   -17677.369   -17677.369    249.61561    249.61561    44025.726    44025.726    94.339639    94.339639 
Loop time of 67.1992 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.666 hours/ns, 14.881 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    | 66.229     | 66.229     | 66.229     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19792    | 0.19792    | 0.19792    |   0.0 |  0.29
Output  | 0.00017432 | 0.00017432 | 0.00017432 |   0.0 |  0.00
Modify  | 0.6739     | 0.6739     | 0.6739     |   0.0 |  1.00
Other   |            | 0.09795    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714246.0 ave      714246 max      714246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714246
Ave neighs/atom = 178.56150
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 = 253.299970464226, Press = -2.24596606314586
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17548.34    -17548.34   -17677.369   -17677.369    249.61561    249.61561    44025.726    44025.726    94.339639    94.339639 
   32000   -17543.242   -17543.242   -17673.606   -17673.606    252.19779    252.19779    43995.625    43995.625    1926.7072    1926.7072 
Loop time of 66.2572 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.304 ns/day, 18.405 hours/ns, 15.093 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    | 65.291     | 65.291     | 65.291     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19323    | 0.19323    | 0.19323    |   0.0 |  0.29
Output  | 0.00022685 | 0.00022685 | 0.00022685 |   0.0 |  0.00
Modify  | 0.67218    | 0.67218    | 0.67218    |   0.0 |  1.01
Other   |            | 0.1003     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714510.0 ave      714510 max      714510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714510
Ave neighs/atom = 178.62750
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 = 253.242393463742, Press = -0.623792898824037
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17543.242   -17543.242   -17673.606   -17673.606    252.19779    252.19779    43995.625    43995.625    1926.7072    1926.7072 
   33000   -17548.284   -17548.284    -17677.51    -17677.51    249.99708    249.99708    44007.554    44007.554    1005.7846    1005.7846 
Loop time of 65.6909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.247 hours/ns, 15.223 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    | 64.731     | 64.731     | 64.731     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19122    | 0.19122    | 0.19122    |   0.0 |  0.29
Output  | 0.00022764 | 0.00022764 | 0.00022764 |   0.0 |  0.00
Modify  | 0.6674     | 0.6674     | 0.6674     |   0.0 |  1.02
Other   |            | 0.1014     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715178.0 ave      715178 max      715178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715178
Ave neighs/atom = 178.79450
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 = 253.185001658284, Press = 0.936350256130473
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17548.284   -17548.284    -17677.51    -17677.51    249.99708    249.99708    44007.554    44007.554    1005.7846    1005.7846 
   34000   -17546.433   -17546.433    -17676.47    -17676.47    251.56692    251.56692    44039.255    44039.255    -489.2346    -489.2346 
Loop time of 65.6105 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.225 hours/ns, 15.241 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.65      | 64.65      | 64.65      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19083    | 0.19083    | 0.19083    |   0.0 |  0.29
Output  | 0.00017813 | 0.00017813 | 0.00017813 |   0.0 |  0.00
Modify  | 0.66769    | 0.66769    | 0.66769    |   0.0 |  1.02
Other   |            | 0.1015     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      714838.0 ave      714838 max      714838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714838
Ave neighs/atom = 178.70950
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44032.6740157705

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0