# 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 3.8890872895717616*${_u_distance}
variable latticeconst_converted equal 3.8890872895717616*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88908728957176
Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.890873 38.890873 38.890873)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (38.890873 38.890873 38.890873)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Pd__MO_307252285625_001
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58822.4450444068    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4450444068*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4450444068 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_307252285625_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -15509.144     -15509.144     -15640         -15640          253.15         253.15         58822.445      58822.445      2376.1322      2376.1322    
      1000  -15378.534     -15378.534     -15507.752     -15507.752      249.98121      249.98121      59512.247      59512.247     -1434.2833     -1434.2833    
Loop time of 32.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.687 ns/day, 8.932 hours/ns, 31.099 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.002     | 32.002     | 32.002     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022266   | 0.022266   | 0.022266   |   0.0 |  0.07
Output  | 0.00016522 | 0.00016522 | 0.00016522 |   0.0 |  0.00
Modify  | 0.11943    | 0.11943    | 0.11943    |   0.0 |  0.37
Other   |            | 0.0108     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -15378.534     -15378.534     -15507.752     -15507.752      249.98121      249.98121      59512.247      59512.247     -1434.2833     -1434.2833    
      2000  -15381.663     -15381.663     -15512.953     -15512.953      253.98888      253.98888      59442.732      59442.732      165.41893      165.41893    
Loop time of 36.6996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.194 hours/ns, 27.248 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.55      | 36.55      | 36.55      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021829   | 0.021829   | 0.021829   |   0.0 |  0.06
Output  | 8.3387e-05 | 8.3387e-05 | 8.3387e-05 |   0.0 |  0.00
Modify  | 0.11724    | 0.11724    | 0.11724    |   0.0 |  0.32
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312048 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -15381.663     -15381.663     -15512.953     -15512.953      253.98888      253.98888      59442.732      59442.732      165.41893      165.41893    
      3000  -15384.52      -15384.52      -15513.108     -15513.108      248.76219      248.76219      59489.607      59489.607     -1289.9534     -1289.9534    
Loop time of 36.8519 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.237 hours/ns, 27.136 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.702     | 36.702     | 36.702     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021805   | 0.021805   | 0.021805   |   0.0 |  0.06
Output  | 8.024e-05  | 8.024e-05  | 8.024e-05  |   0.0 |  0.00
Modify  | 0.11731    | 0.11731    | 0.11731    |   0.0 |  0.32
Other   |            | 0.0103     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312036 ave      312036 max      312036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312036
Ave neighs/atom = 78.009
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -15384.52      -15384.52      -15513.108     -15513.108      248.76219      248.76219      59489.607      59489.607     -1289.9534     -1289.9534    
      4000  -15378.007     -15378.007     -15509.872     -15509.872      255.10329      255.10329      59500.739      59500.739     -1085.7574     -1085.7574    
Loop time of 36.9083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.252 hours/ns, 27.094 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.759     | 36.759     | 36.759     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021774   | 0.021774   | 0.021774   |   0.0 |  0.06
Output  | 5.6426e-05 | 5.6426e-05 | 5.6426e-05 |   0.0 |  0.00
Modify  | 0.11738    | 0.11738    | 0.11738    |   0.0 |  0.32
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312034 ave      312034 max      312034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312034
Ave neighs/atom = 78.0085
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -15378.007     -15378.007     -15509.872     -15509.872      255.10329      255.10329      59500.739      59500.739     -1085.7574     -1085.7574    
      5000  -15384.743     -15384.743     -15517.017     -15517.017      255.89226      255.89226      59421.115      59421.115      428.84184      428.84184    
Loop time of 36.9514 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.264 hours/ns, 27.063 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.801     | 36.801     | 36.801     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02178    | 0.02178    | 0.02178    |   0.0 |  0.06
Output  | 5.3139e-05 | 5.3139e-05 | 5.3139e-05 |   0.0 |  0.00
Modify  | 0.11783    | 0.11783    | 0.11783    |   0.0 |  0.32
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312030 ave      312030 max      312030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312030
Ave neighs/atom = 78.0075
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 = 246.820191794442, Press = -722.441164402887
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -15384.743     -15384.743     -15517.017     -15517.017      255.89226      255.89226      59421.115      59421.115      428.84184      428.84184    
      6000  -15380.51      -15380.51      -15511.542     -15511.542      253.48905      253.48905      59433.587      59433.587      831.19831      831.19831    
Loop time of 36.9562 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.266 hours/ns, 27.059 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.803     | 36.803     | 36.803     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021895   | 0.021895   | 0.021895   |   0.0 |  0.06
Output  | 5.6236e-05 | 5.6236e-05 | 5.6236e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312044 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.019683527894, Press = -12.2708090901123
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -15380.51      -15380.51      -15511.542     -15511.542      253.48905      253.48905      59433.587      59433.587      831.19831      831.19831    
      7000  -15382.705     -15382.705     -15514.061     -15514.061      254.11862      254.11862      59427.399      59427.399      667.86093      667.86093    
Loop time of 36.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.818     | 36.818     | 36.818     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021867   | 0.021867   | 0.021867   |   0.0 |  0.06
Output  | 3.4254e-05 | 3.4254e-05 | 3.4254e-05 |   0.0 |  0.00
Modify  | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.33
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312032 ave      312032 max      312032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312032
Ave neighs/atom = 78.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.943374120303, Press = -16.0180184198864
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -15382.705     -15382.705     -15514.061     -15514.061      254.11862      254.11862      59427.399      59427.399      667.86093      667.86093    
      8000  -15386.227     -15386.227     -15518.017     -15518.017      254.95652      254.95652      59454.363      59454.363     -680.23591     -680.23591    
Loop time of 36.9251 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.082 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.772     | 36.772     | 36.772     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02175    | 0.02175    | 0.02175    |   0.0 |  0.06
Output  | 6.2177e-05 | 6.2177e-05 | 6.2177e-05 |   0.0 |  0.00
Modify  | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312050 ave      312050 max      312050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312050
Ave neighs/atom = 78.0125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.09523470323, Press = -15.6473305095906
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -15386.227     -15386.227     -15518.017     -15518.017      254.95652      254.95652      59454.363      59454.363     -680.23591     -680.23591    
      9000  -15381.042     -15381.042     -15512.62      -15512.62       254.54613      254.54613      59503.143      59503.143     -1604.0417     -1604.0417    
Loop time of 36.9433 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.262 hours/ns, 27.069 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.79      | 36.79      | 36.79      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021903   | 0.021903   | 0.021903   |   0.0 |  0.06
Output  | 3.4885e-05 | 3.4885e-05 | 3.4885e-05 |   0.0 |  0.00
Modify  | 0.12127    | 0.12127    | 0.12127    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312022 ave      312022 max      312022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312022
Ave neighs/atom = 78.0055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.72745219733, Press = -7.69439506266962
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -15381.042     -15381.042     -15512.62      -15512.62       254.54613      254.54613      59503.143      59503.143     -1604.0417     -1604.0417    
     10000  -15385.18      -15385.18      -15513.093     -15513.093      247.45679      247.45679      59476.16       59476.16      -805.37147     -805.37147    
Loop time of 36.8876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.247 hours/ns, 27.109 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.734     | 36.734     | 36.734     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021812   | 0.021812   | 0.021812   |   0.0 |  0.06
Output  | 6.0874e-05 | 6.0874e-05 | 6.0874e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.33
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312012 ave      312012 max      312012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312012
Ave neighs/atom = 78.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.806788548874, Press = -1.41422398100299
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -15385.18      -15385.18      -15513.093     -15513.093      247.45679      247.45679      59476.16       59476.16      -805.37147     -805.37147    
     11000  -15378.093     -15378.093     -15510.986     -15510.986      257.0901       257.0901       59417.965      59417.965      1438.2939      1438.2939    
Loop time of 36.9265 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.081 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.773     | 36.773     | 36.773     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02179    | 0.02179    | 0.02179    |   0.0 |  0.06
Output  | 5.6346e-05 | 5.6346e-05 | 5.6346e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312020 ave      312020 max      312020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312020
Ave neighs/atom = 78.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.649956943966, Press = 0.313535201620493
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -15378.093     -15378.093     -15510.986     -15510.986      257.0901       257.0901       59417.965      59417.965      1438.2939      1438.2939    
     12000  -15383.761     -15383.761     -15513.217     -15513.217      250.44317      250.44317      59417.204      59417.204      1063.7994      1063.7994    
Loop time of 36.9742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.337 ns/day, 10.271 hours/ns, 27.046 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.821     | 36.821     | 36.821     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021848   | 0.021848   | 0.021848   |   0.0 |  0.06
Output  | 3.5266e-05 | 3.5266e-05 | 3.5266e-05 |   0.0 |  0.00
Modify  | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.33
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312048 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.829852676838, Press = -4.70525010243389
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -15383.761     -15383.761     -15513.217     -15513.217      250.44317      250.44317      59417.204      59417.204      1063.7994      1063.7994    
     13000  -15375.625     -15375.625     -15510.792     -15510.792      261.49032      261.49032      59449.047      59449.047      399.97141      399.97141    
Loop time of 37.0026 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.335 ns/day, 10.279 hours/ns, 27.025 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.849     | 36.849     | 36.849     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021944   | 0.021944   | 0.021944   |   0.0 |  0.06
Output  | 5.839e-05  | 5.839e-05  | 5.839e-05  |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312038 ave      312038 max      312038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312038
Ave neighs/atom = 78.0095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.925170574769, Press = -4.15387816015956
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -15375.625     -15375.625     -15510.792     -15510.792      261.49032      261.49032      59449.047      59449.047      399.97141      399.97141    
     14000  -15383.066     -15383.066     -15513.968     -15513.968      253.23829      253.23829      59491.789      59491.789     -1335.1594     -1335.1594    
Loop time of 36.9329 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.259 hours/ns, 27.076 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.779     | 36.779     | 36.779     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021835   | 0.021835   | 0.021835   |   0.0 |  0.06
Output  | 4.2951e-05 | 4.2951e-05 | 4.2951e-05 |   0.0 |  0.00
Modify  | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312030 ave      312030 max      312030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312030
Ave neighs/atom = 78.0075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.989902767676, Press = -5.10642171227147
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -15383.066     -15383.066     -15513.968     -15513.968      253.23829      253.23829      59491.789      59491.789     -1335.1594     -1335.1594    
     15000  -15384.446     -15384.446     -15512.564     -15512.564      247.85401      247.85401      59475.624      59475.624     -674.81303     -674.81303    
Loop time of 36.9202 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.256 hours/ns, 27.085 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.767     | 36.767     | 36.767     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021867   | 0.021867   | 0.021867   |   0.0 |  0.06
Output  | 3.4855e-05 | 3.4855e-05 | 3.4855e-05 |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312048 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.964715313904, Press = -1.31611920114653
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -15384.446     -15384.446     -15512.564     -15512.564      247.85401      247.85401      59475.624      59475.624     -674.81303     -674.81303    
     16000  -15381.135     -15381.135     -15512.955     -15512.955      255.01483      255.01483      59455.503      59455.503     -37.729262     -37.729262    
Loop time of 36.9245 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.082 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.771     | 36.771     | 36.771     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021985   | 0.021985   | 0.021985   |   0.0 |  0.06
Output  | 5.7358e-05 | 5.7358e-05 | 5.7358e-05 |   0.0 |  0.00
Modify  | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312042 ave      312042 max      312042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312042
Ave neighs/atom = 78.0105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.914259647729, Press = -1.61512997904963
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -15381.135     -15381.135     -15512.955     -15512.955      255.01483      255.01483      59455.503      59455.503     -37.729262     -37.729262    
     17000  -15382.364     -15382.364     -15512.233     -15512.233      251.23959      251.23959      59453.245      59453.245     -98.149694     -98.149694    
Loop time of 36.8983 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.745     | 36.745     | 36.745     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021802   | 0.021802   | 0.021802   |   0.0 |  0.06
Output  | 3.4454e-05 | 3.4454e-05 | 3.4454e-05 |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312024 ave      312024 max      312024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312024
Ave neighs/atom = 78.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.957102332358, Press = -1.12572679573769
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -15382.364     -15382.364     -15512.233     -15512.233      251.23959      251.23959      59453.245      59453.245     -98.149694     -98.149694    
     18000  -15381.102     -15381.102     -15512.545     -15512.545      254.28613      254.28613      59449.813      59449.813      68.405293      68.405293    
Loop time of 36.9086 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.252 hours/ns, 27.094 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.755     | 36.755     | 36.755     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021915   | 0.021915   | 0.021915   |   0.0 |  0.06
Output  | 6.2147e-05 | 6.2147e-05 | 6.2147e-05 |   0.0 |  0.00
Modify  | 0.12131    | 0.12131    | 0.12131    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312048 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.994287313301, Press = -2.86624030022971
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -15381.102     -15381.102     -15512.545     -15512.545      254.28613      254.28613      59449.813      59449.813      68.405293      68.405293    
     19000  -15384.951     -15384.951     -15514.237     -15514.237      250.11106      250.11106      59480.445      59480.445     -1165.6245     -1165.6245    
Loop time of 36.9221 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.256 hours/ns, 27.084 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.768     | 36.768     | 36.768     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021813   | 0.021813   | 0.021813   |   0.0 |  0.06
Output  | 5.367e-05  | 5.367e-05  | 5.367e-05  |   0.0 |  0.00
Modify  | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312026 ave      312026 max      312026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312026
Ave neighs/atom = 78.0065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.896894920362, Press = -4.17796524967539
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -15384.951     -15384.951     -15514.237     -15514.237      250.11106      250.11106      59480.445      59480.445     -1165.6245     -1165.6245    
     20000  -15382.935     -15382.935     -15511.375     -15511.375      248.47642      248.47642      59479.185      59479.185     -817.20975     -817.20975    
Loop time of 36.9374 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.260 hours/ns, 27.073 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.784     | 36.784     | 36.784     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021791   | 0.021791   | 0.021791   |   0.0 |  0.06
Output  | 3.5016e-05 | 3.5016e-05 | 3.5016e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.33
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312044 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.911483936671, Press = 0.642576271084109
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -15382.935     -15382.935     -15511.375     -15511.375      248.47642      248.47642      59479.185      59479.185     -817.20975     -817.20975    
     21000  -15380.978     -15380.978     -15513.443     -15513.443      256.26214      256.26214      59405.628      59405.628      1468.9116      1468.9116    
Loop time of 36.9544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.265 hours/ns, 27.060 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.801     | 36.801     | 36.801     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021783   | 0.021783   | 0.021783   |   0.0 |  0.06
Output  | 5.7187e-05 | 5.7187e-05 | 5.7187e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312050 ave      312050 max      312050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312050
Ave neighs/atom = 78.0125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.965710433486, Press = 0.208577010587191
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -15380.978     -15380.978     -15513.443     -15513.443      256.26214      256.26214      59405.628      59405.628      1468.9116      1468.9116    
     22000  -15380.758     -15380.758     -15511.597     -15511.597      253.11809      253.11809      59445.697      59445.697      361.42429      361.42429    
Loop time of 36.9101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.253 hours/ns, 27.093 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.756     | 36.756     | 36.756     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021864   | 0.021864   | 0.021864   |   0.0 |  0.06
Output  | 3.5056e-05 | 3.5056e-05 | 3.5056e-05 |   0.0 |  0.00
Modify  | 0.12138    | 0.12138    | 0.12138    |   0.0 |  0.33
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312024 ave      312024 max      312024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312024
Ave neighs/atom = 78.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.969774539472, Press = -0.78610527895398
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -15380.758     -15380.758     -15511.597     -15511.597      253.11809      253.11809      59445.697      59445.697      361.42429      361.42429    
     23000  -15384.962     -15384.962     -15514.546     -15514.546      250.68937      250.68937      59434.807      59434.807      336.51871      336.51871    
Loop time of 36.9082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.252 hours/ns, 27.094 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.755     | 36.755     | 36.755     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021888   | 0.021888   | 0.021888   |   0.0 |  0.06
Output  | 5.9402e-05 | 5.9402e-05 | 5.9402e-05 |   0.0 |  0.00
Modify  | 0.12137    | 0.12137    | 0.12137    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312042 ave      312042 max      312042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312042
Ave neighs/atom = 78.0105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.915912781645, Press = -1.77601459108402
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -15384.962     -15384.962     -15514.546     -15514.546      250.68937      250.68937      59434.807      59434.807      336.51871      336.51871    
     24000  -15384.021     -15384.021     -15513.549     -15513.549      250.57988      250.57988      59466.991      59466.991     -584.8624      -584.8624     
Loop time of 36.9518 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.264 hours/ns, 27.062 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.798     | 36.798     | 36.798     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021971   | 0.021971   | 0.021971   |   0.0 |  0.06
Output  | 5.4632e-05 | 5.4632e-05 | 5.4632e-05 |   0.0 |  0.00
Modify  | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.33
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312008 ave      312008 max      312008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312008
Ave neighs/atom = 78.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.965332388201, Press = -2.05080340649649
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -15384.021     -15384.021     -15513.549     -15513.549      250.57988      250.57988      59466.991      59466.991     -584.8624      -584.8624     
     25000  -15378.521     -15378.521     -15510.192     -15510.192      254.72769      254.72769      59479.502      59479.502     -495.90795     -495.90795    
Loop time of 36.9018 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.250 hours/ns, 27.099 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.748     | 36.748     | 36.748     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021839   | 0.021839   | 0.021839   |   0.0 |  0.06
Output  | 3.5186e-05 | 3.5186e-05 | 3.5186e-05 |   0.0 |  0.00
Modify  | 0.1213     | 0.1213     | 0.1213     |   0.0 |  0.33
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312036 ave      312036 max      312036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312036
Ave neighs/atom = 78.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59452.6153354393

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0