# 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 = 0.006 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.236    43614.236    3457.8627    3457.8627 
    1000   -17520.749   -17520.749   -17666.952   -17666.952    282.84015    282.84015    44028.919    44028.919    1705.3041    1705.3041 
Loop time of 71.7257 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.924 hours/ns, 13.942 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    | 70.64      | 70.64      | 70.64      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21325    | 0.21325    | 0.21325    |   0.0 |  0.30
Output  | 0.00023135 | 0.00023135 | 0.00023135 |   0.0 |  0.00
Modify  | 0.7656     | 0.7656     | 0.7656     |   0.0 |  1.07
Other   |            | 0.1061     |            |       |  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   -17520.749   -17520.749   -17666.952   -17666.952    282.84015    282.84015    44028.919    44028.919    1705.3041    1705.3041 
    2000   -17522.574   -17522.574   -17665.763   -17665.763    277.00982    277.00982    44050.983    44050.983    544.63736    544.63736 
Loop time of 75.6253 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.142 ns/day, 21.007 hours/ns, 13.223 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    | 74.477     | 74.477     | 74.477     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22295    | 0.22295    | 0.22295    |   0.0 |  0.29
Output  | 0.00026709 | 0.00026709 | 0.00026709 |   0.0 |  0.00
Modify  | 0.8165     | 0.8165     | 0.8165     |   0.0 |  1.08
Other   |            | 0.1086     |            |       |  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:      715070.0 ave      715070 max      715070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715070
Ave neighs/atom = 178.76750
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   -17522.574   -17522.574   -17665.763   -17665.763    277.00982    277.00982    44050.983    44050.983    544.63736    544.63736 
    3000   -17527.527   -17527.527   -17666.452   -17666.452    268.75885    268.75885    44033.028    44033.028    1288.7675    1288.7675 
Loop time of 75.5214 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.978 hours/ns, 13.241 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    | 74.38      | 74.38      | 74.38      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22013    | 0.22013    | 0.22013    |   0.0 |  0.29
Output  | 0.0003341  | 0.0003341  | 0.0003341  |   0.0 |  0.00
Modify  | 0.81137    | 0.81137    | 0.81137    |   0.0 |  1.07
Other   |            | 0.1099     |            |       |  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:      714962.0 ave      714962 max      714962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714962
Ave neighs/atom = 178.74050
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   -17527.527   -17527.527   -17666.452   -17666.452    268.75885    268.75885    44033.028    44033.028    1288.7675    1288.7675 
    4000   -17520.444   -17520.444   -17662.709   -17662.709    275.21985    275.21985    44058.981    44058.981    548.98021    548.98021 
Loop time of 68.5442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.261 ns/day, 19.040 hours/ns, 14.589 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    | 67.577     | 67.577     | 67.577     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19718    | 0.19718    | 0.19718    |   0.0 |  0.29
Output  | 0.00026425 | 0.00026425 | 0.00026425 |   0.0 |  0.00
Modify  | 0.67138    | 0.67138    | 0.67138    |   0.0 |  0.98
Other   |            | 0.09846    |            |       |  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:      715248.0 ave      715248 max      715248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715248
Ave neighs/atom = 178.81200
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   -17520.444   -17520.444   -17662.709   -17662.709    275.21985    275.21985    44058.981    44058.981    548.98021    548.98021 
    5000   -17527.977   -17527.977   -17666.271   -17666.271    267.53839    267.53839    44052.635    44052.635    307.62041    307.62041 
Loop time of 74.6758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.743 hours/ns, 13.391 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    | 73.556     | 73.556     | 73.556     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22015    | 0.22015    | 0.22015    |   0.0 |  0.29
Output  | 0.00017956 | 0.00017956 | 0.00017956 |   0.0 |  0.00
Modify  | 0.79249    | 0.79249    | 0.79249    |   0.0 |  1.06
Other   |            | 0.1065     |            |       |  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:      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 = 270.729404461304, Press = -574.263054741757
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   -17527.977   -17527.977   -17666.271   -17666.271    267.53839    267.53839    44052.635    44052.635    307.62041    307.62041 
    6000   -17522.723   -17522.723   -17663.093   -17663.093    271.55447    271.55447    44079.296    44079.296   -710.52694   -710.52694 
Loop time of 70.4372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.566 hours/ns, 14.197 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    | 69.379     | 69.379     | 69.379     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.29
Output  | 0.00022725 | 0.00022725 | 0.00022725 |   0.0 |  0.00
Modify  | 0.74887    | 0.74887    | 0.74887    |   0.0 |  1.06
Other   |            | 0.1045     |            |       |  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:      715026.0 ave      715026 max      715026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715026
Ave neighs/atom = 178.75650
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 = 273.199029842645, Press = -65.421780231399
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   -17522.723   -17522.723   -17663.093   -17663.093    271.55447    271.55447    44079.296    44079.296   -710.52694   -710.52694 
    7000   -17523.933   -17523.933   -17664.323   -17664.323    271.59464    271.59464    44097.562    44097.562   -1770.0102   -1770.0102 
Loop time of 72.7188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.200 hours/ns, 13.752 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    | 71.613     | 71.613     | 71.613     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21234    | 0.21234    | 0.21234    |   0.0 |  0.29
Output  | 0.00017835 | 0.00017835 | 0.00017835 |   0.0 |  0.00
Modify  | 0.78818    | 0.78818    | 0.78818    |   0.0 |  1.08
Other   |            | 0.1051     |            |       |  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:      714994.0 ave      714994 max      714994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714994
Ave neighs/atom = 178.74850
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 = 272.938592355463, Press = -31.4417064728266
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   -17523.933   -17523.933   -17664.323   -17664.323    271.59464    271.59464    44097.562    44097.562   -1770.0102   -1770.0102 
    8000   -17525.535   -17525.535   -17667.308   -17667.308    274.26863    274.26863    44100.478    44100.478   -2261.1151   -2261.1151 
Loop time of 65.8912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.303 hours/ns, 15.177 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    | 64.932     | 64.932     | 64.932     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18991    | 0.18991    | 0.18991    |   0.0 |  0.29
Output  | 0.00022122 | 0.00022122 | 0.00022122 |   0.0 |  0.00
Modify  | 0.66798    | 0.66798    | 0.66798    |   0.0 |  1.01
Other   |            | 0.101      |            |       |  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:      714654.0 ave      714654 max      714654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714654
Ave neighs/atom = 178.66350
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 = 273.459167420258, Press = -17.1989069258169
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   -17525.535   -17525.535   -17667.308   -17667.308    274.26863    274.26863    44100.478    44100.478   -2261.1151   -2261.1151 
    9000   -17521.189   -17521.189     -17663.5     -17663.5    275.30945    275.30945    44096.127    44096.127   -1437.6957   -1437.6957 
Loop time of 67.2122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.670 hours/ns, 14.878 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    | 66.248     | 66.248     | 66.248     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19546    | 0.19546    | 0.19546    |   0.0 |  0.29
Output  | 0.00017962 | 0.00017962 | 0.00017962 |   0.0 |  0.00
Modify  | 0.67183    | 0.67183    | 0.67183    |   0.0 |  1.00
Other   |            | 0.09654    |            |       |  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:      714582.0 ave      714582 max      714582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714582
Ave neighs/atom = 178.64550
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 = 273.610161764917, Press = -8.79806843948589
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   -17521.189   -17521.189     -17663.5     -17663.5    275.30945    275.30945    44096.127    44096.127   -1437.6957   -1437.6957 
   10000   -17525.862   -17525.862   -17663.734   -17663.734    266.72295    266.72295    44072.845    44072.845     -388.279     -388.279 
Loop time of 73.0954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.304 hours/ns, 13.681 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    | 71.993     | 71.993     | 71.993     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21485    | 0.21485    | 0.21485    |   0.0 |  0.29
Output  | 0.00018026 | 0.00018026 | 0.00018026 |   0.0 |  0.00
Modify  | 0.78253    | 0.78253    | 0.78253    |   0.0 |  1.07
Other   |            | 0.1044     |            |       |  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:      714534.0 ave      714534 max      714534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714534
Ave neighs/atom = 178.63350
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 = 273.434660299316, Press = -3.3515345288391
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   -17525.862   -17525.862   -17663.734   -17663.734    266.72295    266.72295    44072.845    44072.845     -388.279     -388.279 
   11000   -17522.579   -17522.579   -17662.369   -17662.369    270.43423    270.43423    44073.069    44073.069   -299.07491   -299.07491 
Loop time of 75.7043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.141 ns/day, 21.029 hours/ns, 13.209 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    | 74.532     | 74.532     | 74.532     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.223      | 0.223      | 0.223      |   0.0 |  0.29
Output  | 0.00017746 | 0.00017746 | 0.00017746 |   0.0 |  0.00
Modify  | 0.84123    | 0.84123    | 0.84123    |   0.0 |  1.11
Other   |            | 0.1079     |            |       |  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:      714800.0 ave      714800 max      714800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714800
Ave neighs/atom = 178.70000
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 = 273.442980178118, Press = -2.64901157461096
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   -17522.579   -17522.579   -17662.369   -17662.369    270.43423    270.43423    44073.069    44073.069   -299.07491   -299.07491 
   12000   -17526.787   -17526.787   -17666.034   -17666.034    269.38371    269.38371    44057.278    44057.278     36.86855     36.86855 
Loop time of 67.507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.752 hours/ns, 14.813 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    | 66.545     | 66.545     | 66.545     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19498    | 0.19498    | 0.19498    |   0.0 |  0.29
Output  | 0.00017912 | 0.00017912 | 0.00017912 |   0.0 |  0.00
Modify  | 0.66992    | 0.66992    | 0.66992    |   0.0 |  0.99
Other   |            | 0.09661    |            |       |  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:      715220.0 ave      715220 max      715220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715220
Ave neighs/atom = 178.80500
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 = 273.421791574255, Press = 2.31501209684463
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   -17526.787   -17526.787   -17666.034   -17666.034    269.38371    269.38371    44057.278    44057.278     36.86855     36.86855 
   13000   -17523.301   -17523.301   -17664.238   -17664.238    272.65272    272.65272    44054.548    44054.548      482.845      482.845 
Loop time of 67.4452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.281 ns/day, 18.735 hours/ns, 14.827 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    | 66.481     | 66.481     | 66.481     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19738    | 0.19738    | 0.19738    |   0.0 |  0.29
Output  | 0.00017931 | 0.00017931 | 0.00017931 |   0.0 |  0.00
Modify  | 0.67025    | 0.67025    | 0.67025    |   0.0 |  0.99
Other   |            | 0.09593    |            |       |  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:      715096.0 ave      715096 max      715096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715096
Ave neighs/atom = 178.77400
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 = 273.375764241018, Press = 4.25732183725297
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   -17523.301   -17523.301   -17664.238   -17664.238    272.65272    272.65272    44054.548    44054.548      482.845      482.845 
   14000   -17525.696   -17525.696   -17668.886   -17668.886    277.01191    277.01191    44033.101    44033.101    786.03638    786.03638 
Loop time of 67.5049 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.751 hours/ns, 14.814 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    | 66.543     | 66.543     | 66.543     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19654    | 0.19654    | 0.19654    |   0.0 |  0.29
Output  | 0.00018238 | 0.00018238 | 0.00018238 |   0.0 |  0.00
Modify  | 0.66938    | 0.66938    | 0.66938    |   0.0 |  0.99
Other   |            | 0.09598    |            |       |  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:      715254.0 ave      715254 max      715254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715254
Ave neighs/atom = 178.81350
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 = 273.394587840875, Press = 1.98588889361976
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   -17525.696   -17525.696   -17668.886   -17668.886    277.01191    277.01191    44033.101    44033.101    786.03638    786.03638 
   15000   -17518.567   -17518.567   -17663.313   -17663.313    280.02171    280.02171    44042.082    44042.082    1309.3404    1309.3404 
Loop time of 67.4485 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.281 ns/day, 18.736 hours/ns, 14.826 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    | 66.486     | 66.486     | 66.486     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19516    | 0.19516    | 0.19516    |   0.0 |  0.29
Output  | 0.0002214  | 0.0002214  | 0.0002214  |   0.0 |  0.00
Modify  | 0.67033    | 0.67033    | 0.67033    |   0.0 |  0.99
Other   |            | 0.09638    |            |       |  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:      715530.0 ave      715530 max      715530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715530
Ave neighs/atom = 178.88250
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 = 273.51162492882, Press = -0.112165883701295
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   -17518.567   -17518.567   -17663.313   -17663.313    280.02171    280.02171    44042.082    44042.082    1309.3404    1309.3404 
   16000     -17523.9     -17523.9   -17666.268   -17666.268    275.42045    275.42045    44053.767    44053.767    159.88898    159.88898 
Loop time of 67.3547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.710 hours/ns, 14.847 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    | 66.394     | 66.394     | 66.394     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1954     | 0.1954     | 0.1954     |   0.0 |  0.29
Output  | 0.00018228 | 0.00018228 | 0.00018228 |   0.0 |  0.00
Modify  | 0.66855    | 0.66855    | 0.66855    |   0.0 |  0.99
Other   |            | 0.09636    |            |       |  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:      715412.0 ave      715412 max      715412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715412
Ave neighs/atom = 178.85300
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 = 273.515013369599, Press = -1.91489296451014
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     -17523.9     -17523.9   -17666.268   -17666.268    275.42045    275.42045    44053.767    44053.767    159.88898    159.88898 
   17000   -17526.344   -17526.344   -17665.247   -17665.247    268.71619    268.71619    44046.428    44046.428    632.95147    632.95147 
Loop time of 67.4627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.281 ns/day, 18.740 hours/ns, 14.823 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    | 66.501     | 66.501     | 66.501     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1942     | 0.1942     | 0.1942     |   0.0 |  0.29
Output  | 0.00018071 | 0.00018071 | 0.00018071 |   0.0 |  0.00
Modify  | 0.671      | 0.671      | 0.671      |   0.0 |  0.99
Other   |            | 0.09643    |            |       |  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:      715400.0 ave      715400 max      715400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715400
Ave neighs/atom = 178.85000
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 = 273.427153477809, Press = -2.32371831402284
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   -17526.344   -17526.344   -17665.247   -17665.247    268.71619    268.71619    44046.428    44046.428    632.95147    632.95147 
   18000   -17522.127   -17522.127   -17664.203   -17664.203      274.856      274.856    44055.662    44055.662    309.06394    309.06394 
Loop time of 66.7374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.295 ns/day, 18.538 hours/ns, 14.984 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    | 65.777     | 65.777     | 65.777     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19356    | 0.19356    | 0.19356    |   0.0 |  0.29
Output  | 0.00017441 | 0.00017441 | 0.00017441 |   0.0 |  0.00
Modify  | 0.66837    | 0.66837    | 0.66837    |   0.0 |  1.00
Other   |            | 0.09794    |            |       |  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:      715386.0 ave      715386 max      715386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715386
Ave neighs/atom = 178.84650
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 = 273.308985998856, Press = -1.61401329141529
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   -17522.127   -17522.127   -17664.203   -17664.203      274.856      274.856    44055.662    44055.662    309.06394    309.06394 
   19000   -17525.635   -17525.635   -17666.136   -17666.136    271.80836    271.80836    44051.134    44051.134    272.82186    272.82186 
Loop time of 65.6582 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.316 ns/day, 18.238 hours/ns, 15.230 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    | 64.701     | 64.701     | 64.701     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19007    | 0.19007    | 0.19007    |   0.0 |  0.29
Output  | 0.00017727 | 0.00017727 | 0.00017727 |   0.0 |  0.00
Modify  | 0.66596    | 0.66596    | 0.66596    |   0.0 |  1.01
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:      715464.0 ave      715464 max      715464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715464
Ave neighs/atom = 178.86600
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 = 273.33279857933, Press = -1.13543428531739
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   -17525.635   -17525.635   -17666.136   -17666.136    271.80836    271.80836    44051.134    44051.134    272.82186    272.82186 
   20000   -17522.965   -17522.965   -17663.933   -17663.933    272.71124    272.71124    44058.582    44058.582    499.98605    499.98605 
Loop time of 75.3355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.927 hours/ns, 13.274 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    | 74.178     | 74.178     | 74.178     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21982    | 0.21982    | 0.21982    |   0.0 |  0.29
Output  | 0.00018038 | 0.00018038 | 0.00018038 |   0.0 |  0.00
Modify  | 0.82886    | 0.82886    | 0.82886    |   0.0 |  1.10
Other   |            | 0.1088     |            |       |  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:      715566.0 ave      715566 max      715566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715566
Ave neighs/atom = 178.89150
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 = 273.369960907666, Press = -2.2321912033076
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   -17522.965   -17522.965   -17663.933   -17663.933    272.71124    272.71124    44058.582    44058.582    499.98605    499.98605 
   21000   -17528.423   -17528.423   -17668.062   -17668.062    270.14031    270.14031     44043.99     44043.99    439.01693    439.01693 
Loop time of 76.0758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.132 hours/ns, 13.145 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    | 74.914     | 74.914     | 74.914     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22203    | 0.22203    | 0.22203    |   0.0 |  0.29
Output  | 0.00023499 | 0.00023499 | 0.00023499 |   0.0 |  0.00
Modify  | 0.83152    | 0.83152    | 0.83152    |   0.0 |  1.09
Other   |            | 0.1082     |            |       |  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:      715162.0 ave      715162 max      715162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715162
Ave neighs/atom = 178.79050
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 = 273.330753858457, Press = -2.41394859983229
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   -17528.423   -17528.423   -17668.062   -17668.062    270.14031    270.14031     44043.99     44043.99    439.01693    439.01693 
   22000   -17522.489   -17522.489   -17666.776   -17666.776    279.13392    279.13392     44052.56     44052.56    401.95883    401.95883 
Loop time of 67.6312 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 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    | 66.638     | 66.638     | 66.638     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19636    | 0.19636    | 0.19636    |   0.0 |  0.29
Output  | 0.0001781  | 0.0001781  | 0.0001781  |   0.0 |  0.00
Modify  | 0.69449    | 0.69449    | 0.69449    |   0.0 |  1.03
Other   |            | 0.1023     |            |       |  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:      715248.0 ave      715248 max      715248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715248
Ave neighs/atom = 178.81200
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 = 273.280510655177, Press = -3.31235889472038
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   -17522.489   -17522.489   -17666.776   -17666.776    279.13392    279.13392     44052.56     44052.56    401.95883    401.95883 
   23000   -17526.536   -17526.536    -17668.68    -17668.68    274.98756    274.98756    44052.486    44052.486    80.090115    80.090115 
Loop time of 65.6261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.229 hours/ns, 15.238 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    | 64.671     | 64.671     | 64.671     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18915    | 0.18915    | 0.18915    |   0.0 |  0.29
Output  | 0.00017873 | 0.00017873 | 0.00017873 |   0.0 |  0.00
Modify  | 0.66411    | 0.66411    | 0.66411    |   0.0 |  1.01
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:      715230.0 ave      715230 max      715230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715230
Ave neighs/atom = 178.80750
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 = 273.261099376163, Press = -3.96115681347588
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   -17526.536   -17526.536    -17668.68    -17668.68    274.98756    274.98756    44052.486    44052.486    80.090115    80.090115 
   24000   -17520.397   -17520.397   -17663.352   -17663.352    276.55673    276.55673     44064.69     44064.69    198.58014    198.58014 
Loop time of 66.9334 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.593 hours/ns, 14.940 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    | 65.948     | 65.948     | 65.948     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19347    | 0.19347    | 0.19347    |   0.0 |  0.29
Output  | 0.00022981 | 0.00022981 | 0.00022981 |   0.0 |  0.00
Modify  | 0.68906    | 0.68906    | 0.68906    |   0.0 |  1.03
Other   |            | 0.1025     |            |       |  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:      714814.0 ave      714814 max      714814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714814
Ave neighs/atom = 178.70350
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 = 273.269172383642, Press = -4.1054336968877
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   -17520.397   -17520.397   -17663.352   -17663.352    276.55673    276.55673     44064.69     44064.69    198.58014    198.58014 
   25000    -17524.72    -17524.72   -17664.102   -17664.102    269.64373    269.64373     44065.03     44065.03   -161.80551   -161.80551 
Loop time of 73.5526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.431 hours/ns, 13.596 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    | 72.447     | 72.447     | 72.447     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21319    | 0.21319    | 0.21319    |   0.0 |  0.29
Output  | 0.00027801 | 0.00027801 | 0.00027801 |   0.0 |  0.00
Modify  | 0.78765    | 0.78765    | 0.78765    |   0.0 |  1.07
Other   |            | 0.1043     |            |       |  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:      715246.0 ave      715246 max      715246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715246
Ave neighs/atom = 178.81150
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 = 273.315269289549, Press = -3.45778298187775
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    -17524.72    -17524.72   -17664.102   -17664.102    269.64373    269.64373     44065.03     44065.03   -161.80551   -161.80551 
   26000   -17525.728   -17525.728   -17664.611   -17664.611     268.6781     268.6781    44089.912    44089.912   -1467.9781   -1467.9781 
Loop time of 76.0056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.137 ns/day, 21.113 hours/ns, 13.157 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.837     | 74.837     | 74.837     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22336    | 0.22336    | 0.22336    |   0.0 |  0.29
Output  | 0.00017792 | 0.00017792 | 0.00017792 |   0.0 |  0.00
Modify  | 0.8373     | 0.8373     | 0.8373     |   0.0 |  1.10
Other   |            | 0.1077     |            |       |  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:      715200.0 ave      715200 max      715200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715200
Ave neighs/atom = 178.80000
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 = 273.302303881669, Press = -3.42325238982789
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   -17525.728   -17525.728   -17664.611   -17664.611     268.6781     268.6781    44089.912    44089.912   -1467.9781   -1467.9781 
   27000   -17523.636   -17523.636   -17663.124   -17663.124    269.84979    269.84979    44131.622    44131.622   -3267.4782   -3267.4782 
Loop time of 75.9114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.086 hours/ns, 13.173 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    | 74.736     | 74.736     | 74.736     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2232     | 0.2232     | 0.2232     |   0.0 |  0.29
Output  | 0.00024117 | 0.00024117 | 0.00024117 |   0.0 |  0.00
Modify  | 0.84394    | 0.84394    | 0.84394    |   0.0 |  1.11
Other   |            | 0.1077     |            |       |  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:      714680.0 ave      714680 max      714680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714680
Ave neighs/atom = 178.67000
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 = 273.230756231799, Press = -3.53094180960854
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   -17523.636   -17523.636   -17663.124   -17663.124    269.84979    269.84979    44131.622    44131.622   -3267.4782   -3267.4782 
   28000   -17528.375   -17528.375   -17667.066   -17667.066    268.30794    268.30794    44093.367    44093.367   -1708.8968   -1708.8968 
Loop time of 76.0053 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.137 ns/day, 21.113 hours/ns, 13.157 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.829     | 74.829     | 74.829     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22278    | 0.22278    | 0.22278    |   0.0 |  0.29
Output  | 0.00022674 | 0.00022674 | 0.00022674 |   0.0 |  0.00
Modify  | 0.84485    | 0.84485    | 0.84485    |   0.0 |  1.11
Other   |            | 0.1089     |            |       |  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:      714368.0 ave      714368 max      714368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714368
Ave neighs/atom = 178.59200
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 = 273.187240241659, Press = -1.53454435437742
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   -17528.375   -17528.375   -17667.066   -17667.066    268.30794    268.30794    44093.367    44093.367   -1708.8968   -1708.8968 
   29000   -17523.886   -17523.886   -17664.689   -17664.689    272.39249    272.39249    44078.211    44078.211   -783.95745   -783.95745 
Loop time of 72.8604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.239 hours/ns, 13.725 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    | 71.755     | 71.755     | 71.755     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21214    | 0.21214    | 0.21214    |   0.0 |  0.29
Output  | 0.00022954 | 0.00022954 | 0.00022954 |   0.0 |  0.00
Modify  | 0.78698    | 0.78698    | 0.78698    |   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:      714590.0 ave      714590 max      714590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714590
Ave neighs/atom = 178.64750
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 = 273.166560596144, Press = -1.34192234728571
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   -17523.886   -17523.886   -17664.689   -17664.689    272.39249    272.39249    44078.211    44078.211   -783.95745   -783.95745 
   30000   -17519.513   -17519.513   -17661.623   -17661.623    274.92182    274.92182    44083.921    44083.921   -548.54871   -548.54871 
Loop time of 70.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.228 ns/day, 19.546 hours/ns, 14.212 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    | 69.31      | 69.31      | 69.31      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20537    | 0.20537    | 0.20537    |   0.0 |  0.29
Output  | 0.00022494 | 0.00022494 | 0.00022494 |   0.0 |  0.00
Modify  | 0.74456    | 0.74456    | 0.74456    |   0.0 |  1.06
Other   |            | 0.1049     |            |       |  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:      715070.0 ave      715070 max      715070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715070
Ave neighs/atom = 178.76750
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 = 273.194934712152, Press = -2.28423057995144
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   -17519.513   -17519.513   -17661.623   -17661.623    274.92182    274.92182    44083.921    44083.921   -548.54871   -548.54871 
   31000   -17526.656   -17526.656   -17667.099   -17667.099    271.69788    271.69788     44084.53     44084.53   -1286.8185   -1286.8185 
Loop time of 67.1691 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.658 hours/ns, 14.888 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    | 66.198     | 66.198     | 66.198     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19578    | 0.19578    | 0.19578    |   0.0 |  0.29
Output  | 0.00018006 | 0.00018006 | 0.00018006 |   0.0 |  0.00
Modify  | 0.67715    | 0.67715    | 0.67715    |   0.0 |  1.01
Other   |            | 0.09802    |            |       |  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:      715236.0 ave      715236 max      715236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715236
Ave neighs/atom = 178.80900
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 = 273.219793887338, Press = -2.53765247303321
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   -17526.656   -17526.656   -17667.099   -17667.099    271.69788    271.69788     44084.53     44084.53   -1286.8185   -1286.8185 
   32000   -17522.184   -17522.184   -17664.237   -17664.237    274.81096    274.81096    44135.798    44135.798   -3703.9373   -3703.9373 
Loop time of 67.4546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.281 ns/day, 18.737 hours/ns, 14.825 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    | 66.48      | 66.48      | 66.48      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19559    | 0.19559    | 0.19559    |   0.0 |  0.29
Output  | 0.00017774 | 0.00017774 | 0.00017774 |   0.0 |  0.00
Modify  | 0.6808     | 0.6808     | 0.6808     |   0.0 |  1.01
Other   |            | 0.09824    |            |       |  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:      714390.0 ave      714390 max      714390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714390
Ave neighs/atom = 178.59750
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 = 273.186256227046, Press = -2.83917088832883
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   -17522.184   -17522.184   -17664.237   -17664.237    274.81096    274.81096    44135.798    44135.798   -3703.9373   -3703.9373 
   33000   -17526.665   -17526.665   -17667.789   -17667.789    273.01337    273.01337     44111.16     44111.16    -2923.849    -2923.849 
Loop time of 67.9812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.884 hours/ns, 14.710 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    | 67.013     | 67.013     | 67.013     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19674    | 0.19674    | 0.19674    |   0.0 |  0.29
Output  | 0.00018418 | 0.00018418 | 0.00018418 |   0.0 |  0.00
Modify  | 0.67444    | 0.67444    | 0.67444    |   0.0 |  0.99
Other   |            | 0.09676    |            |       |  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:      714342.0 ave      714342 max      714342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714342
Ave neighs/atom = 178.58550
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 = 273.136797321692, Press = -1.54059556596765
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   -17526.665   -17526.665   -17667.789   -17667.789    273.01337    273.01337     44111.16     44111.16    -2923.849    -2923.849 
   34000   -17522.111   -17522.111   -17664.302   -17664.302    275.07849    275.07849    44096.283    44096.283   -1692.5476   -1692.5476 
Loop time of 68.9103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.142 hours/ns, 14.512 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    | 67.921     | 67.921     | 67.921     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20164    | 0.20164    | 0.20164    |   0.0 |  0.29
Output  | 0.00018041 | 0.00018041 | 0.00018041 |   0.0 |  0.00
Modify  | 0.68797    | 0.68797    | 0.68797    |   0.0 |  1.00
Other   |            | 0.09915    |            |       |  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:      714302.0 ave      714302 max      714302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714302
Ave neighs/atom = 178.57550
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 = 273.157892154259, Press = -1.07276532561391
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 
   34000   -17522.111   -17522.111   -17664.302   -17664.302    275.07849    275.07849    44096.283    44096.283   -1692.5476   -1692.5476 
   35000   -17523.952   -17523.952   -17664.934   -17664.934    272.73937    272.73937    44097.306    44097.306   -1705.4242   -1705.4242 
Loop time of 67.2105 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.670 hours/ns, 14.879 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    | 66.245     | 66.245     | 66.245     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19413    | 0.19413    | 0.19413    |   0.0 |  0.29
Output  | 0.00017753 | 0.00017753 | 0.00017753 |   0.0 |  0.00
Modify  | 0.672      | 0.672      | 0.672      |   0.0 |  1.00
Other   |            | 0.09972    |            |       |  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:      714680.0 ave      714680 max      714680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714680
Ave neighs/atom = 178.67000
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 = 273.194401755036, Press = -0.442192009489895
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 
   35000   -17523.952   -17523.952   -17664.934   -17664.934    272.73937    272.73937    44097.306    44097.306   -1705.4242   -1705.4242 
   36000   -17525.559   -17525.559   -17665.656   -17665.656    271.02691    271.02691    44084.593    44084.593    -1211.801    -1211.801 
Loop time of 65.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.318 hours/ns, 15.164 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    | 64.986     | 64.986     | 64.986     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18956    | 0.18956    | 0.18956    |   0.0 |  0.29
Output  | 0.00017684 | 0.00017684 | 0.00017684 |   0.0 |  0.00
Modify  | 0.66767    | 0.66767    | 0.66767    |   0.0 |  1.01
Other   |            | 0.101      |            |       |  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:      714584.0 ave      714584 max      714584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714584
Ave neighs/atom = 178.64600
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 = 273.203611627869, Press = -0.433643814147227
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 
   36000   -17525.559   -17525.559   -17665.656   -17665.656    271.02691    271.02691    44084.593    44084.593    -1211.801    -1211.801 
   37000   -17524.696   -17524.696   -17663.805   -17663.805    269.11654    269.11654      44089.1      44089.1   -1003.5543   -1003.5543 
Loop time of 66.1936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.387 hours/ns, 15.107 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.229     | 65.229     | 65.229     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19007    | 0.19007    | 0.19007    |   0.0 |  0.29
Output  | 0.00051467 | 0.00051467 | 0.00051467 |   0.0 |  0.00
Modify  | 0.67259    | 0.67259    | 0.67259    |   0.0 |  1.02
Other   |            | 0.1012     |            |       |  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:      714832.0 ave      714832 max      714832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714832
Ave neighs/atom = 178.70800
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 = 273.152623943308, Press = -0.205867137577269
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 
   37000   -17524.696   -17524.696   -17663.805   -17663.805    269.11654    269.11654      44089.1      44089.1   -1003.5543   -1003.5543 
   38000   -17526.815   -17526.815   -17667.562   -17667.562    272.28351    272.28351    44081.655    44081.655   -1266.0826   -1266.0826 
Loop time of 76.5258 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.257 hours/ns, 13.067 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    | 75.364     | 75.364     | 75.364     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22333    | 0.22333    | 0.22333    |   0.0 |  0.29
Output  | 0.00022943 | 0.00022943 | 0.00022943 |   0.0 |  0.00
Modify  | 0.8297     | 0.8297     | 0.8297     |   0.0 |  1.08
Other   |            | 0.1081     |            |       |  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:      714530.0 ave      714530 max      714530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714530
Ave neighs/atom = 178.63250
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 = 273.149516436439, Press = 1.12713022018965
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 
   38000   -17526.815   -17526.815   -17667.562   -17667.562    272.28351    272.28351    44081.655    44081.655   -1266.0826   -1266.0826 
   39000   -17522.342   -17522.342   -17663.777   -17663.777    273.61461    273.61461    44065.104    44065.104    42.241658    42.241658 
Loop time of 76.8662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.352 hours/ns, 13.010 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    | 75.697     | 75.697     | 75.697     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22476    | 0.22476    | 0.22476    |   0.0 |  0.29
Output  | 0.00017967 | 0.00017967 | 0.00017967 |   0.0 |  0.00
Modify  | 0.83568    | 0.83568    | 0.83568    |   0.0 |  1.09
Other   |            | 0.1089     |            |       |  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:      714552.0 ave      714552 max      714552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714552
Ave neighs/atom = 178.63800
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 = 273.08832256247, Press = 1.43255383313705
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 
   39000   -17522.342   -17522.342   -17663.777   -17663.777    273.61461    273.61461    44065.104    44065.104    42.241658    42.241658 
   40000    -17525.08    -17525.08   -17664.302   -17664.302    269.33487    269.33487    44041.731    44041.731    1185.5773    1185.5773 
Loop time of 76.9798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.122 ns/day, 21.383 hours/ns, 12.990 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    | 75.801     | 75.801     | 75.801     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2243     | 0.2243     | 0.2243     |   0.0 |  0.29
Output  | 0.00022482 | 0.00022482 | 0.00022482 |   0.0 |  0.00
Modify  | 0.84492    | 0.84492    | 0.84492    |   0.0 |  1.10
Other   |            | 0.1098     |            |       |  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:      715096.0 ave      715096 max      715096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715096
Ave neighs/atom = 178.77400
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 = 273.098805158455, Press = 0.521823977354477
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 
   40000    -17525.08    -17525.08   -17664.302   -17664.302    269.33487    269.33487    44041.731    44041.731    1185.5773    1185.5773 
   41000   -17523.772   -17523.772   -17666.783   -17666.783    276.66524    276.66524    44043.695    44043.695     689.0451     689.0451 
Loop time of 76.3088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.197 hours/ns, 13.105 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    | 75.139     | 75.139     | 75.139     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22163    | 0.22163    | 0.22163    |   0.0 |  0.29
Output  | 0.00019071 | 0.00019071 | 0.00019071 |   0.0 |  0.00
Modify  | 0.84107    | 0.84107    | 0.84107    |   0.0 |  1.10
Other   |            | 0.1072     |            |       |  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:      715326.0 ave      715326 max      715326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715326
Ave neighs/atom = 178.83150
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44061.3475624029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0