# 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 3.565719813108445*${_u_distance}
variable latticeconst_converted equal 3.565719813108445*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571981310845
Lattice spacing in x,y,z = 3.5657198 3.5657198 3.5657198
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 (35.657198 35.657198 35.657198)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45335.8374670428    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*1*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8374670428*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8374670428 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_751442731010_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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58703.099   -58703.099   -58985.523   -58985.523       273.15       273.15    45335.837    45335.837    6654.0788    6654.0788 
    1000   -58394.489   -58394.489   -58687.813   -58687.813    283.69228    283.69228     45521.66     45521.66    2781.7767    2781.7767 
Loop time of 134.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.490 hours/ns, 7.409 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    | 134.18     | 134.18     | 134.18     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091228   | 0.091228   | 0.091228   |   0.0 |  0.07
Output  | 0.00034969 | 0.00034969 | 0.00034969 |   0.0 |  0.00
Modify  | 0.60166    | 0.60166    | 0.60166    |   0.0 |  0.45
Other   |            | 0.08727    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58394.489   -58394.489   -58687.813   -58687.813    283.69228    283.69228     45521.66     45521.66    2781.7767    2781.7767 
    2000   -58423.305   -58423.305   -58692.116   -58692.116    259.98401    259.98401    45534.823    45534.823    641.19916    641.19916 
Loop time of 135.205 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.557 hours/ns, 7.396 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    | 134.4      | 134.4      | 134.4      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094546   | 0.094546   | 0.094546   |   0.0 |  0.07
Output  | 0.00018424 | 0.00018424 | 0.00018424 |   0.0 |  0.00
Modify  | 0.6148     | 0.6148     | 0.6148     |   0.0 |  0.45
Other   |            | 0.09764    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24488e+06 ave 1.24488e+06 max 1.24488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244880
Ave neighs/atom = 155.61000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58423.305   -58423.305   -58692.116   -58692.116    259.98401    259.98401    45534.823    45534.823    641.19916    641.19916 
    3000    -58411.52    -58411.52   -58695.088   -58695.088     274.2564     274.2564    45552.081    45552.081   -758.26069   -758.26069 
Loop time of 133.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.649 ns/day, 36.981 hours/ns, 7.511 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    | 132.35     | 132.35     | 132.35     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092018   | 0.092018   | 0.092018   |   0.0 |  0.07
Output  | 0.00016545 | 0.00016545 | 0.00016545 |   0.0 |  0.00
Modify  | 0.59946    | 0.59946    | 0.59946    |   0.0 |  0.45
Other   |            | 0.08927    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24528e+06 ave 1.24528e+06 max 1.24528e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245282
Ave neighs/atom = 155.66025
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -58411.52    -58411.52   -58695.088   -58695.088     274.2564     274.2564    45552.081    45552.081   -758.26069   -758.26069 
    4000   -58413.855   -58413.855    -58701.63    -58701.63    278.32551    278.32551    45558.192    45558.192   -1782.5871   -1782.5871 
Loop time of 128.043 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.675 ns/day, 35.568 hours/ns, 7.810 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    | 127.3      | 127.3      | 127.3      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089435   | 0.089435   | 0.089435   |   0.0 |  0.07
Output  | 0.00017844 | 0.00017844 | 0.00017844 |   0.0 |  0.00
Modify  | 0.57497    | 0.57497    | 0.57497    |   0.0 |  0.45
Other   |            | 0.08313    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24490e+06 ave  1.2449e+06 max  1.2449e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244902
Ave neighs/atom = 155.61275
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58413.855   -58413.855    -58701.63    -58701.63    278.32551    278.32551    45558.192    45558.192   -1782.5871   -1782.5871 
    5000   -58418.502   -58418.502   -58695.077   -58695.077    267.49372    267.49372    45563.436    45563.436   -2001.2892   -2001.2892 
Loop time of 126.014 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.686 ns/day, 35.004 hours/ns, 7.936 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    | 125.28     | 125.28     | 125.28     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088022   | 0.088022   | 0.088022   |   0.0 |  0.07
Output  | 0.00013279 | 0.00013279 | 0.00013279 |   0.0 |  0.00
Modify  | 0.56551    | 0.56551    | 0.56551    |   0.0 |  0.45
Other   |            | 0.08055    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24448e+06 ave 1.24448e+06 max 1.24448e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244480
Ave neighs/atom = 155.56000
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 = 272.214665691884, Press = 121.840200999223
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58418.502   -58418.502   -58695.077   -58695.077    267.49372    267.49372    45563.436    45563.436   -2001.2892   -2001.2892 
    6000    -58409.48    -58409.48   -58693.088   -58693.088    274.29561    274.29561    45568.384    45568.384   -2288.2433   -2288.2433 
Loop time of 132.266 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.653 ns/day, 36.740 hours/ns, 7.561 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    | 131.48     | 131.48     | 131.48     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091414   | 0.091414   | 0.091414   |   0.0 |  0.07
Output  | 0.00013946 | 0.00013946 | 0.00013946 |   0.0 |  0.00
Modify  | 0.60813    | 0.60813    | 0.60813    |   0.0 |  0.46
Other   |            | 0.08608    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24404e+06 ave 1.24404e+06 max 1.24404e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244044
Ave neighs/atom = 155.50550
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 = 272.816319002215, Press = -44.3117970736055
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -58409.48    -58409.48   -58693.088   -58693.088    274.29561    274.29561    45568.384    45568.384   -2288.2433   -2288.2433 
    7000   -58419.745   -58419.745   -58700.865   -58700.865    271.88902    271.88902    45534.376    45534.376    598.70823    598.70823 
Loop time of 139.857 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.849 hours/ns, 7.150 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    | 139.04     | 139.04     | 139.04     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094099   | 0.094099   | 0.094099   |   0.0 |  0.07
Output  | 0.00013883 | 0.00013883 | 0.00013883 |   0.0 |  0.00
Modify  | 0.63794    | 0.63794    | 0.63794    |   0.0 |  0.46
Other   |            | 0.08912    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24402e+06 ave 1.24402e+06 max 1.24402e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244016
Ave neighs/atom = 155.50200
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 = 272.983536569133, Press = -19.7239168723163
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58419.745   -58419.745   -58700.865   -58700.865    271.88902    271.88902    45534.376    45534.376    598.70823    598.70823 
    8000   -58411.138   -58411.138    -58704.77    -58704.77    283.99061    283.99061    45528.059    45528.059    1356.0255    1356.0255 
Loop time of 134.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.238 hours/ns, 7.460 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    | 133.26     | 133.26     | 133.26     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091982   | 0.091982   | 0.091982   |   0.0 |  0.07
Output  | 0.00013967 | 0.00013967 | 0.00013967 |   0.0 |  0.00
Modify  | 0.61374    | 0.61374    | 0.61374    |   0.0 |  0.46
Other   |            | 0.0868     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24575e+06 ave 1.24575e+06 max 1.24575e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245754
Ave neighs/atom = 155.71925
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 = 273.114996768754, Press = 3.70512375131851
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58411.138   -58411.138    -58704.77    -58704.77    283.99061    283.99061    45528.059    45528.059    1356.0255    1356.0255 
    9000   -58415.951   -58415.951   -58692.725   -58692.725     267.6857     267.6857    45525.849    45525.849    1649.3666    1649.3666 
Loop time of 126.505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.140 hours/ns, 7.905 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    | 125.75     | 125.75     | 125.75     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088303   | 0.088303   | 0.088303   |   0.0 |  0.07
Output  | 0.00012695 | 0.00012695 | 0.00012695 |   0.0 |  0.00
Modify  | 0.58177    | 0.58177    | 0.58177    |   0.0 |  0.46
Other   |            | 0.08112    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24598e+06 ave 1.24598e+06 max 1.24598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245982
Ave neighs/atom = 155.74775
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 = 273.023455911269, Press = 9.36832084996531
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58415.951   -58415.951   -58692.725   -58692.725     267.6857     267.6857    45525.849    45525.849    1649.3666    1649.3666 
   10000   -58417.683   -58417.683   -58705.798   -58705.798    278.65471    278.65471    45525.286    45525.286    1545.8776    1545.8776 
Loop time of 126.447 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.124 hours/ns, 7.908 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    | 125.7      | 125.7      | 125.7      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08814    | 0.08814    | 0.08814    |   0.0 |  0.07
Output  | 0.00012813 | 0.00012813 | 0.00012813 |   0.0 |  0.00
Modify  | 0.58084    | 0.58084    | 0.58084    |   0.0 |  0.46
Other   |            | 0.0808     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24567e+06 ave 1.24567e+06 max 1.24567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245670
Ave neighs/atom = 155.70875
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 = 273.122505994381, Press = 11.8341972645028
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58417.683   -58417.683   -58705.798   -58705.798    278.65471    278.65471    45525.286    45525.286    1545.8776    1545.8776 
   11000   -58410.951   -58410.951   -58696.307   -58696.307     275.9862     275.9862    45535.049    45535.049    949.44016    949.44016 
Loop time of 126.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.133 hours/ns, 7.906 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    | 125.73     | 125.73     | 125.73     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088294   | 0.088294   | 0.088294   |   0.0 |  0.07
Output  | 0.00013155 | 0.00013155 | 0.00013155 |   0.0 |  0.00
Modify  | 0.58096    | 0.58096    | 0.58096    |   0.0 |  0.46
Other   |            | 0.08104    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24606e+06 ave 1.24606e+06 max 1.24606e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1246060
Ave neighs/atom = 155.75750
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 = 273.012084543246, Press = 16.4706444715504
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58410.951   -58410.951   -58696.307   -58696.307     275.9862     275.9862    45535.049    45535.049    949.44016    949.44016 
   12000    -58419.18    -58419.18   -58697.228   -58697.228    268.91838    268.91838    45555.733    45555.733   -1495.8198   -1495.8198 
Loop time of 126.569 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.158 hours/ns, 7.901 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    | 125.82     | 125.82     | 125.82     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088361   | 0.088361   | 0.088361   |   0.0 |  0.07
Output  | 0.00012823 | 0.00012823 | 0.00012823 |   0.0 |  0.00
Modify  | 0.58096    | 0.58096    | 0.58096    |   0.0 |  0.46
Other   |            | 0.08093    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24553e+06 ave 1.24553e+06 max 1.24553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245532
Ave neighs/atom = 155.69150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.981719116141, Press = 17.288898961949
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -58419.18    -58419.18   -58697.228   -58697.228    268.91838    268.91838    45555.733    45555.733   -1495.8198   -1495.8198 
   13000   -58412.667   -58412.667   -58689.505   -58689.505    267.74792    267.74792     45577.07     45577.07   -3295.7288   -3295.7288 
Loop time of 126.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.685 ns/day, 35.053 hours/ns, 7.925 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    | 125.44     | 125.44     | 125.44     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088241   | 0.088241   | 0.088241   |   0.0 |  0.07
Output  | 0.00012914 | 0.00012914 | 0.00012914 |   0.0 |  0.00
Modify  | 0.58168    | 0.58168    | 0.58168    |   0.0 |  0.46
Other   |            | 0.08102    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24442e+06 ave 1.24442e+06 max 1.24442e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244420
Ave neighs/atom = 155.55250
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 = 272.880291502602, Press = 9.2110828164469
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58412.667   -58412.667   -58689.505   -58689.505    267.74792    267.74792     45577.07     45577.07   -3295.7288   -3295.7288 
   14000   -58422.903   -58422.903   -58699.896   -58699.896    267.89692    267.89692    45552.367    45552.367   -1249.2268   -1249.2268 
Loop time of 126.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.685 ns/day, 35.035 hours/ns, 7.929 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    | 125.38     | 125.38     | 125.38     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088466   | 0.088466   | 0.088466   |   0.0 |  0.07
Output  | 0.00012726 | 0.00012726 | 0.00012726 |   0.0 |  0.00
Modify  | 0.58116    | 0.58116    | 0.58116    |   0.0 |  0.46
Other   |            | 0.08149    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24359e+06 ave 1.24359e+06 max 1.24359e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243588
Ave neighs/atom = 155.44850
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 = 272.854195531854, Press = 3.54757197829288
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58422.903   -58422.903   -58699.896   -58699.896    267.89692    267.89692    45552.367    45552.367   -1249.2268   -1249.2268 
   15000   -58413.817   -58413.817   -58696.876   -58696.876    273.76331    273.76331    45551.485    45551.485   -940.38257   -940.38257 
Loop time of 126.506 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.140 hours/ns, 7.905 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    | 125.75     | 125.75     | 125.75     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088081   | 0.088081   | 0.088081   |   0.0 |  0.07
Output  | 0.00012858 | 0.00012858 | 0.00012858 |   0.0 |  0.00
Modify  | 0.58175    | 0.58175    | 0.58175    |   0.0 |  0.46
Other   |            | 0.08125    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24461e+06 ave 1.24461e+06 max 1.24461e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244608
Ave neighs/atom = 155.57600
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 = 272.798426530719, Press = 1.78863122325239
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58413.817   -58413.817   -58696.876   -58696.876    273.76331    273.76331    45551.485    45551.485   -940.38257   -940.38257 
   16000   -58415.191   -58415.191   -58695.177   -58695.177    270.79181    270.79181      45543.7      45543.7   -139.51645   -139.51645 
Loop time of 126.141 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.685 ns/day, 35.039 hours/ns, 7.928 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    | 125.39     | 125.39     | 125.39     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088285   | 0.088285   | 0.088285   |   0.0 |  0.07
Output  | 0.00012704 | 0.00012704 | 0.00012704 |   0.0 |  0.00
Modify  | 0.58098    | 0.58098    | 0.58098    |   0.0 |  0.46
Other   |            | 0.08099    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24477e+06 ave 1.24477e+06 max 1.24477e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244766
Ave neighs/atom = 155.59575
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 = 272.779761695203, Press = 0.2900695513626
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58415.191   -58415.191   -58695.177   -58695.177    270.79181    270.79181      45543.7      45543.7   -139.51645   -139.51645 
   17000   -58412.741   -58412.741    -58698.39    -58698.39    276.26933    276.26933    45523.805    45523.805    1865.9045    1865.9045 
Loop time of 126.319 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.684 ns/day, 35.089 hours/ns, 7.916 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    | 125.57     | 125.57     | 125.57     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088111   | 0.088111   | 0.088111   |   0.0 |  0.07
Output  | 0.00013892 | 0.00013892 | 0.00013892 |   0.0 |  0.00
Modify  | 0.58159    | 0.58159    | 0.58159    |   0.0 |  0.46
Other   |            | 0.08153    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24477e+06 ave 1.24477e+06 max 1.24477e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244770
Ave neighs/atom = 155.59625
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 = 272.881284501872, Press = -1.76333472759467
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58412.741   -58412.741    -58698.39    -58698.39    276.26933    276.26933    45523.805    45523.805    1865.9045    1865.9045 
   18000   -58408.145   -58408.145   -58695.607   -58695.607    278.02343    278.02343     45503.84     45503.84    4125.1826    4125.1826 
Loop time of 126.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.685 ns/day, 35.038 hours/ns, 7.928 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    | 125.39     | 125.39     | 125.39     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088034   | 0.088034   | 0.088034   |   0.0 |  0.07
Output  | 0.00013071 | 0.00013071 | 0.00013071 |   0.0 |  0.00
Modify  | 0.5813     | 0.5813     | 0.5813     |   0.0 |  0.46
Other   |            | 0.0815     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24580e+06 ave  1.2458e+06 max  1.2458e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245804
Ave neighs/atom = 155.72550
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 = 272.939269127831, Press = 1.66891288024482
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58408.145   -58408.145   -58695.607   -58695.607    278.02343    278.02343     45503.84     45503.84    4125.1826    4125.1826 
   19000   -58416.818   -58416.818   -58705.044   -58705.044    278.76202    278.76202    45510.675    45510.675    2983.5093    2983.5093 
Loop time of 126.666 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.682 ns/day, 35.185 hours/ns, 7.895 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    | 125.91     | 125.91     | 125.91     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088584   | 0.088584   | 0.088584   |   0.0 |  0.07
Output  | 0.00012964 | 0.00012964 | 0.00012964 |   0.0 |  0.00
Modify  | 0.58126    | 0.58126    | 0.58126    |   0.0 |  0.46
Other   |            | 0.08137    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24654e+06 ave 1.24654e+06 max 1.24654e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1246544
Ave neighs/atom = 155.81800
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 = 273.026459969713, Press = 4.97011062354916
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58416.818   -58416.818   -58705.044   -58705.044    278.76202    278.76202    45510.675    45510.675    2983.5093    2983.5093 
   20000   -58410.829   -58410.829   -58693.545   -58693.545    273.43286    273.43286    45530.613    45530.613    1335.4093    1335.4093 
Loop time of 126.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.682 ns/day, 35.190 hours/ns, 7.894 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    | 125.93     | 125.93     | 125.93     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088516   | 0.088516   | 0.088516   |   0.0 |  0.07
Output  | 0.00012884 | 0.00012884 | 0.00012884 |   0.0 |  0.00
Modify  | 0.58112    | 0.58112    | 0.58112    |   0.0 |  0.46
Other   |            | 0.08153    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24625e+06 ave 1.24625e+06 max 1.24625e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1246248
Ave neighs/atom = 155.78100
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 = 273.037969851119, Press = 6.04850880942114
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58410.829   -58410.829   -58693.545   -58693.545    273.43286    273.43286    45530.613    45530.613    1335.4093    1335.4093 
   21000    -58417.81    -58417.81   -58695.687   -58695.687    268.75267    268.75267    45545.049    45545.049   -296.07266   -296.07266 
Loop time of 126.778 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.682 ns/day, 35.216 hours/ns, 7.888 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    | 126.03     | 126.03     | 126.03     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088436   | 0.088436   | 0.088436   |   0.0 |  0.07
Output  | 0.00012945 | 0.00012945 | 0.00012945 |   0.0 |  0.00
Modify  | 0.58234    | 0.58234    | 0.58234    |   0.0 |  0.46
Other   |            | 0.08139    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24564e+06 ave 1.24564e+06 max 1.24564e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245636
Ave neighs/atom = 155.70450
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 = 273.096178238364, Press = 5.4287780985607
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58417.81    -58417.81   -58695.687   -58695.687    268.75267    268.75267    45545.049    45545.049   -296.07266   -296.07266 
   22000   -58412.026   -58412.026   -58695.537   -58695.537    274.20186    274.20186    45556.175    45556.175   -1155.1386   -1155.1386 
Loop time of 126.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.685 ns/day, 35.056 hours/ns, 7.924 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    | 125.44     | 125.44     | 125.44     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08934    | 0.08934    | 0.08934    |   0.0 |  0.07
Output  | 0.00013831 | 0.00013831 | 0.00013831 |   0.0 |  0.00
Modify  | 0.5854     | 0.5854     | 0.5854     |   0.0 |  0.46
Other   |            | 0.08302    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24478e+06 ave 1.24478e+06 max 1.24478e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244782
Ave neighs/atom = 155.59775
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 = 273.161515328821, Press = 3.52438804760567
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58412.026   -58412.026   -58695.537   -58695.537    274.20186    274.20186    45556.175    45556.175   -1155.1386   -1155.1386 
   23000    -58415.94    -58415.94   -58694.365   -58694.365    269.28219    269.28219    45551.263    45551.263   -932.94428   -932.94428 
Loop time of 134.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.262 hours/ns, 7.455 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    | 133.35     | 133.35     | 133.35     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091395   | 0.091395   | 0.091395   |   0.0 |  0.07
Output  | 0.00015278 | 0.00015278 | 0.00015278 |   0.0 |  0.00
Modify  | 0.615      | 0.615      | 0.615      |   0.0 |  0.46
Other   |            | 0.086      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24445e+06 ave 1.24445e+06 max 1.24445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244452
Ave neighs/atom = 155.55650
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 = 273.229047063975, Press = 1.99737476308823
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58415.94    -58415.94   -58694.365   -58694.365    269.28219    269.28219    45551.263    45551.263   -932.94428   -932.94428 
   24000   -58408.568   -58408.568   -58690.984   -58690.984    273.14242    273.14242    45549.219    45549.219   -403.56411   -403.56411 
Loop time of 126.588 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.163 hours/ns, 7.900 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    | 125.84     | 125.84     | 125.84     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088399   | 0.088399   | 0.088399   |   0.0 |  0.07
Output  | 0.00013382 | 0.00013382 | 0.00013382 |   0.0 |  0.00
Modify  | 0.58226    | 0.58226    | 0.58226    |   0.0 |  0.46
Other   |            | 0.0816     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24440e+06 ave  1.2444e+06 max  1.2444e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244400
Ave neighs/atom = 155.55000
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 = 273.267022259642, Press = 1.5680561396381
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58408.568   -58408.568   -58690.984   -58690.984    273.14242    273.14242    45549.219    45549.219   -403.56411   -403.56411 
   25000   -58413.512   -58413.512    -58695.74    -58695.74    272.96034    272.96034    45540.914    45540.914    245.35711    245.35711 
Loop time of 126.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.685 ns/day, 35.054 hours/ns, 7.924 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    | 125.44     | 125.44     | 125.44     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088179   | 0.088179   | 0.088179   |   0.0 |  0.07
Output  | 0.00014424 | 0.00014424 | 0.00014424 |   0.0 |  0.00
Modify  | 0.58137    | 0.58137    | 0.58137    |   0.0 |  0.46
Other   |            | 0.08214    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24489e+06 ave 1.24489e+06 max 1.24489e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244894
Ave neighs/atom = 155.61175
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 = 273.265218379436, Press = 1.0825878398367
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58413.512   -58413.512    -58695.74    -58695.74    272.96034    272.96034    45540.914    45540.914    245.35711    245.35711 
   26000   -58419.272   -58419.272   -58698.747   -58698.747    270.29786    270.29786    45522.898    45522.898    1688.8915    1688.8915 
Loop time of 125.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.686 ns/day, 34.991 hours/ns, 7.939 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    | 125.22     | 125.22     | 125.22     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088437   | 0.088437   | 0.088437   |   0.0 |  0.07
Output  | 0.00013877 | 0.00013877 | 0.00013877 |   0.0 |  0.00
Modify  | 0.58187    | 0.58187    | 0.58187    |   0.0 |  0.46
Other   |            | 0.08122    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24486e+06 ave 1.24486e+06 max 1.24486e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244858
Ave neighs/atom = 155.60725
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
45542.6116131386

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0