# 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 4.07293501496315*${_u_distance}
variable latticeconst_converted equal 4.07293501496315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293501496315
Lattice spacing in x,y,z = 4.072935 4.072935 4.072935
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.72935 40.72935 40.72935)
  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 (40.72935 40.72935 40.72935)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_001
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67565.1028941321    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1028941321*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1028941321 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_969318541747_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 = 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   
         0  -11258.806     -11258.806     -11400         -11400          273.15         273.15         67565.103      67565.103      2232.1238      2232.1238    
      1000  -11109.176     -11109.176     -11246.395     -11246.395      265.45856      265.45856      68742.552      68742.552      965.9667       965.9667     
Loop time of 35.2809 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.449 ns/day, 9.800 hours/ns, 28.344 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.129     | 35.129     | 35.129     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022182   | 0.022182   | 0.022182   |   0.0 |  0.06
Output  | 0.00016221 | 0.00016221 | 0.00016221 |   0.0 |  0.00
Modify  | 0.11865    | 0.11865    | 0.11865    |   0.0 |  0.34
Other   |            | 0.01044    |            |       |  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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -11109.176     -11109.176     -11246.395     -11246.395      265.45856      265.45856      68742.552      68742.552      965.9667       965.9667     
      2000  -11122.559     -11122.559     -11261.661     -11261.661      269.10265      269.10265      68613.269      68613.269      1399.1015      1399.1015    
Loop time of 36.7081 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.197 hours/ns, 27.242 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    | 36.559     | 36.559     | 36.559     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021586   | 0.021586   | 0.021586   |   0.0 |  0.06
Output  | 5.8039e-05 | 5.8039e-05 | 5.8039e-05 |   0.0 |  0.00
Modify  | 0.11737    | 0.11737    | 0.11737    |   0.0 |  0.32
Other   |            | 0.01033    |            |       |  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:       270096 ave      270096 max      270096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270096
Ave neighs/atom = 67.524
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -11122.559     -11122.559     -11261.661     -11261.661      269.10265      269.10265      68613.269      68613.269      1399.1015      1399.1015    
      3000  -11115.758     -11115.758     -11262.028     -11262.028      282.96874      282.96874      68697.665      68697.665      154.8291       154.8291     
Loop time of 36.8429 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.234 hours/ns, 27.142 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    | 36.694     | 36.694     | 36.694     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021525   | 0.021525   | 0.021525   |   0.0 |  0.06
Output  | 5.8781e-05 | 5.8781e-05 | 5.8781e-05 |   0.0 |  0.00
Modify  | 0.11724    | 0.11724    | 0.11724    |   0.0 |  0.32
Other   |            | 0.01027    |            |       |  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:       271682 ave      271682 max      271682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271682
Ave neighs/atom = 67.9205
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -11115.758     -11115.758     -11262.028     -11262.028      282.96874      282.96874      68697.665      68697.665      154.8291       154.8291     
      4000  -11116.993     -11116.993     -11259.089     -11259.089      274.8931       274.8931       68735.838      68735.838     -243.9348      -243.9348     
Loop time of 36.8692 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.241 hours/ns, 27.123 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    | 36.72      | 36.72      | 36.72      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021602   | 0.021602   | 0.021602   |   0.0 |  0.06
Output  | 6.1526e-05 | 6.1526e-05 | 6.1526e-05 |   0.0 |  0.00
Modify  | 0.11732    | 0.11732    | 0.11732    |   0.0 |  0.32
Other   |            | 0.01021    |            |       |  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:       271168 ave      271168 max      271168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271168
Ave neighs/atom = 67.792
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -11116.993     -11116.993     -11259.089     -11259.089      274.8931       274.8931       68735.838      68735.838     -243.9348      -243.9348     
      5000  -11120.796     -11120.796     -11259.673     -11259.673      268.6664       268.6664       68732.776      68732.776     -375.54658     -375.54658    
Loop time of 36.8256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.346 ns/day, 10.229 hours/ns, 27.155 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    | 36.676     | 36.676     | 36.676     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021653   | 0.021653   | 0.021653   |   0.0 |  0.06
Output  | 4.8681e-05 | 4.8681e-05 | 4.8681e-05 |   0.0 |  0.00
Modify  | 0.11775    | 0.11775    | 0.11775    |   0.0 |  0.32
Other   |            | 0.0102     |            |       |  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:       270490 ave      270490 max      270490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270490
Ave neighs/atom = 67.6225
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 = 272.079183950265, Press = 95.653245284724
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -11120.796     -11120.796     -11259.673     -11259.673      268.6664       268.6664       68732.776      68732.776     -375.54658     -375.54658    
      6000  -11118.896     -11118.896     -11256.354     -11256.354      265.92224      265.92224      68799.72       68799.72      -1045.4799     -1045.4799    
Loop time of 36.8687 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.241 hours/ns, 27.123 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    | 36.716     | 36.716     | 36.716     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021615   | 0.021615   | 0.021615   |   0.0 |  0.06
Output  | 5.1407e-05 | 5.1407e-05 | 5.1407e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.33
Other   |            | 0.01025    |            |       |  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:       270498 ave      270498 max      270498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270498
Ave neighs/atom = 67.6245
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 = 273.00365739039, Press = 19.9124601780662
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -11118.896     -11118.896     -11256.354     -11256.354      265.92224      265.92224      68799.72       68799.72      -1045.4799     -1045.4799    
      7000  -11119.793     -11119.793     -11257.783     -11257.783      266.95136      266.95136      68698.665      68698.665      310.8104       310.8104     
Loop time of 36.8561 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.344 ns/day, 10.238 hours/ns, 27.133 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    | 36.703     | 36.703     | 36.703     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02169    | 0.02169    | 0.02169    |   0.0 |  0.06
Output  | 2.8484e-05 | 2.8484e-05 | 2.8484e-05 |   0.0 |  0.00
Modify  | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.33
Other   |            | 0.01026    |            |       |  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:       269846 ave      269846 max      269846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269846
Ave neighs/atom = 67.4615
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 = 272.933664175369, Press = 0.24110055810582
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -11119.793     -11119.793     -11257.783     -11257.783      266.95136      266.95136      68698.665      68698.665      310.8104       310.8104     
      8000  -11120.962     -11120.962     -11262.759     -11262.759      274.31502      274.31502      68661.904      68661.904      489.54096      489.54096    
Loop time of 36.8348 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.346 ns/day, 10.232 hours/ns, 27.148 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    | 36.682     | 36.682     | 36.682     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021622   | 0.021622   | 0.021622   |   0.0 |  0.06
Output  | 5.7608e-05 | 5.7608e-05 | 5.7608e-05 |   0.0 |  0.00
Modify  | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.33
Other   |            | 0.01022    |            |       |  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:       270628 ave      270628 max      270628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270628
Ave neighs/atom = 67.657
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 = 273.104878007638, Press = 3.32776894345491
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -11120.962     -11120.962     -11262.759     -11262.759      274.31502      274.31502      68661.904      68661.904      489.54096      489.54096    
      9000  -11117.92      -11117.92      -11258.217     -11258.217      271.41281      271.41281      68671.016      68671.016      781.63962      781.63962    
Loop time of 36.8691 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.241 hours/ns, 27.123 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    | 36.716     | 36.716     | 36.716     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021566   | 0.021566   | 0.021566   |   0.0 |  0.06
Output  | 5.3761e-05 | 5.3761e-05 | 5.3761e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.33
Other   |            | 0.01023    |            |       |  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:       271604 ave      271604 max      271604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271604
Ave neighs/atom = 67.901
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 = 273.296834452088, Press = 7.40560319781752
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -11117.92      -11117.92      -11258.217     -11258.217      271.41281      271.41281      68671.016      68671.016      781.63962      781.63962    
     10000  -11119.157     -11119.157     -11260.606     -11260.606      273.64325      273.64325      68610.988      68610.988      1573.535       1573.535     
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    | 36.78      | 36.78      | 36.78      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021598   | 0.021598   | 0.021598   |   0.0 |  0.06
Output  | 2.8794e-05 | 2.8794e-05 | 2.8794e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  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:       271206 ave      271206 max      271206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271206
Ave neighs/atom = 67.8015
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 = 273.577480998038, Press = 4.39804879666383
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -11119.157     -11119.157     -11260.606     -11260.606      273.64325      273.64325      68610.988      68610.988      1573.535       1573.535     
     11000  -11118.307     -11118.307     -11263.184     -11263.184      280.27412      280.27412      68686.612      68686.612      155.00679      155.00679    
Loop time of 36.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.260 hours/ns, 27.074 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    | 36.783     | 36.783     | 36.783     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021638   | 0.021638   | 0.021638   |   0.0 |  0.06
Output  | 5.5084e-05 | 5.5084e-05 | 5.5084e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.33
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:       271704 ave      271704 max      271704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271704
Ave neighs/atom = 67.926
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 = 273.45820729914, Press = -0.771323857967385
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -11118.307     -11118.307     -11263.184     -11263.184      280.27412      280.27412      68686.612      68686.612      155.00679      155.00679    
     12000  -11119.042     -11119.042     -11260.068     -11260.068      272.82341      272.82341      68659.109      68659.109      839.76369      839.76369    
Loop time of 36.9337 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    | 36.781     | 36.781     | 36.781     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02162    | 0.02162    | 0.02162    |   0.0 |  0.06
Output  | 3.8983e-05 | 3.8983e-05 | 3.8983e-05 |   0.0 |  0.00
Modify  | 0.12119    | 0.12119    | 0.12119    |   0.0 |  0.33
Other   |            | 0.01027    |            |       |  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:       270850 ave      270850 max      270850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270850
Ave neighs/atom = 67.7125
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 = 273.610634226204, Press = -0.317222059649438
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -11119.042     -11119.042     -11260.068     -11260.068      272.82341      272.82341      68659.109      68659.109      839.76369      839.76369    
     13000  -11121.474     -11121.474     -11261.338     -11261.338      270.57759      270.57759      68686.621      68686.621      261.89567      261.89567    
Loop time of 36.9278 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 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    | 36.775     | 36.775     | 36.775     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021651   | 0.021651   | 0.021651   |   0.0 |  0.06
Output  | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 |   0.0 |  0.00
Modify  | 0.12093    | 0.12093    | 0.12093    |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  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:       271356 ave      271356 max      271356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271356
Ave neighs/atom = 67.839
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 = 273.558280065237, Press = 2.41464899042461
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -11121.474     -11121.474     -11261.338     -11261.338      270.57759      270.57759      68686.621      68686.621      261.89567      261.89567    
     14000  -11115.544     -11115.544     -11258.951     -11258.951      277.43088      277.43088      68626.12       68626.12       1481.4124      1481.4124    
Loop time of 36.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.252 hours/ns, 27.095 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    | 36.754     | 36.754     | 36.754     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021651   | 0.021651   | 0.021651   |   0.0 |  0.06
Output  | 5.0925e-05 | 5.0925e-05 | 5.0925e-05 |   0.0 |  0.00
Modify  | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.33
Other   |            | 0.01022    |            |       |  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:       271202 ave      271202 max      271202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271202
Ave neighs/atom = 67.8005
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 = 273.51053226513, Press = 4.22011876659753
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -11115.544     -11115.544     -11258.951     -11258.951      277.43088      277.43088      68626.12       68626.12       1481.4124      1481.4124    
     15000  -11117.342     -11117.342     -11261.346     -11261.346      278.58481      278.58481      68627.908      68627.908      1235.3715      1235.3715    
Loop time of 36.8892 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.247 hours/ns, 27.108 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    | 36.736     | 36.736     | 36.736     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021661   | 0.021661   | 0.021661   |   0.0 |  0.06
Output  | 2.8494e-05 | 2.8494e-05 | 2.8494e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.33
Other   |            | 0.01021    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5839 ave        5839 max        5839 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:       271382 ave      271382 max      271382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271382
Ave neighs/atom = 67.8455
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 = 273.584631994492, Press = 0.8325878362102
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -11117.342     -11117.342     -11261.346     -11261.346      278.58481      278.58481      68627.908      68627.908      1235.3715      1235.3715    
     16000  -11118.64      -11118.64      -11255.516     -11255.516      264.79579      264.79579      68738.125      68738.125      67.792129      67.792129    
Loop time of 36.8588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.344 ns/day, 10.239 hours/ns, 27.131 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    | 36.706     | 36.706     | 36.706     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021692   | 0.021692   | 0.021692   |   0.0 |  0.06
Output  | 5.4522e-05 | 5.4522e-05 | 5.4522e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  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:       271530 ave      271530 max      271530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271530
Ave neighs/atom = 67.8825
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 = 273.649358161424, Press = 0.396915284650899
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -11118.64      -11118.64      -11255.516     -11255.516      264.79579      264.79579      68738.125      68738.125      67.792129      67.792129    
     17000  -11121.533     -11121.533     -11261.907     -11261.907      271.56302      271.56302      68673.872      68673.872      519.69748      519.69748    
Loop time of 36.9292 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.258 hours/ns, 27.079 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.776     | 36.776     | 36.776     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021577   | 0.021577   | 0.021577   |   0.0 |  0.06
Output  | 5.1317e-05 | 5.1317e-05 | 5.1317e-05 |   0.0 |  0.00
Modify  | 0.1211     | 0.1211     | 0.1211     |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  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:       270322 ave      270322 max      270322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270322
Ave neighs/atom = 67.5805
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 = 273.601575152143, Press = 1.91040966427189
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -11121.533     -11121.533     -11261.907     -11261.907      271.56302      271.56302      68673.872      68673.872      519.69748      519.69748    
     18000  -11117.608     -11117.608     -11259.574     -11259.574      274.64283      274.64283      68711.444      68711.444      152.23419      152.23419    
Loop time of 36.8388 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.233 hours/ns, 27.145 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    | 36.686     | 36.686     | 36.686     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021484   | 0.021484   | 0.021484   |   0.0 |  0.06
Output  | 2.8613e-05 | 2.8613e-05 | 2.8613e-05 |   0.0 |  0.00
Modify  | 0.12094    | 0.12094    | 0.12094    |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  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:       271232 ave      271232 max      271232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271232
Ave neighs/atom = 67.808
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 = 273.449500845175, Press = 1.5098230770186
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -11117.608     -11117.608     -11259.574     -11259.574      274.64283      274.64283      68711.444      68711.444      152.23419      152.23419    
     19000  -11115.69      -11115.69      -11259.73      -11259.73       278.65587      278.65587      68690.711      68690.711      505.28796      505.28796    
Loop time of 36.8478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.236 hours/ns, 27.139 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    | 36.695     | 36.695     | 36.695     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021527   | 0.021527   | 0.021527   |   0.0 |  0.06
Output  | 5.3721e-05 | 5.3721e-05 | 5.3721e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.33
Other   |            | 0.01028    |            |       |  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:       270920 ave      270920 max      270920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270920
Ave neighs/atom = 67.73
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 = 273.456073105445, Press = -0.547608678038056
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -11115.69      -11115.69      -11259.73      -11259.73       278.65587      278.65587      68690.711      68690.711      505.28796      505.28796    
     20000  -11117.039     -11117.039     -11257.262     -11257.262      271.27172      271.27172      68749.449      68749.449     -238.55078     -238.55078    
Loop time of 36.8965 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.249 hours/ns, 27.103 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    | 36.744     | 36.744     | 36.744     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02162    | 0.02162    | 0.02162    |   0.0 |  0.06
Output  | 2.8714e-05 | 2.8714e-05 | 2.8714e-05 |   0.0 |  0.00
Modify  | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.33
Other   |            | 0.01022    |            |       |  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:       271124 ave      271124 max      271124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271124
Ave neighs/atom = 67.781
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 = 273.432039341842, Press = -3.04256099730655
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -11117.039     -11117.039     -11257.262     -11257.262      271.27172      271.27172      68749.449      68749.449     -238.55078     -238.55078    
     21000  -11121.551     -11121.551     -11260.33      -11260.33       268.47563      268.47563      68745.015      68745.015     -530.79451     -530.79451    
Loop time of 36.8911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.248 hours/ns, 27.107 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    | 36.738     | 36.738     | 36.738     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021604   | 0.021604   | 0.021604   |   0.0 |  0.06
Output  | 5.5244e-05 | 5.5244e-05 | 5.5244e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.33
Other   |            | 0.01025    |            |       |  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:       270530 ave      270530 max      270530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270530
Ave neighs/atom = 67.6325
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 = 273.457671209343, Press = -1.03400949840316
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -11121.551     -11121.551     -11260.33      -11260.33       268.47563      268.47563      68745.015      68745.015     -530.79451     -530.79451    
     22000  -11114.07      -11114.07      -11259.751     -11259.751      281.82986      281.82986      68713.468      68713.468      123.06194      123.06194    
Loop time of 36.8463 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.235 hours/ns, 27.140 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    | 36.693     | 36.693     | 36.693     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021491   | 0.021491   | 0.021491   |   0.0 |  0.06
Output  | 5.298e-05  | 5.298e-05  | 5.298e-05  |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  0.33
Other   |            | 0.01027    |            |       |  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:       270626 ave      270626 max      270626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270626
Ave neighs/atom = 67.6565
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 = 273.436920453353, Press = 0.689646525010919
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -11114.07      -11114.07      -11259.751     -11259.751      281.82986      281.82986      68713.468      68713.468      123.06194      123.06194    
     23000  -11120.288     -11120.288     -11262.073     -11262.073      274.29281      274.29281      68696.443      68696.443      93.3232        93.3232      
Loop time of 36.9214 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    | 36.768     | 36.768     | 36.768     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021726   | 0.021726   | 0.021726   |   0.0 |  0.06
Output  | 2.8504e-05 | 2.8504e-05 | 2.8504e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.33
Other   |            | 0.01024    |            |       |  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:       270728 ave      270728 max      270728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270728
Ave neighs/atom = 67.682
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 = 273.415173220057, Press = 0.650353713298722
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -11120.288     -11120.288     -11262.073     -11262.073      274.29281      274.29281      68696.443      68696.443      93.3232        93.3232      
     24000  -11117.772     -11117.772     -11258.832     -11258.832      272.89136      272.89136      68772.119      68772.119     -757.79211     -757.79211    
Loop time of 36.8743 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.243 hours/ns, 27.119 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    | 36.721     | 36.721     | 36.721     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021746   | 0.021746   | 0.021746   |   0.0 |  0.06
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.33
Other   |            | 0.01021    |            |       |  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:       270930 ave      270930 max      270930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270930
Ave neighs/atom = 67.7325
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 = 273.399842587123, Press = 1.04764575441662
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -11117.772     -11117.772     -11258.832     -11258.832      272.89136      272.89136      68772.119      68772.119     -757.79211     -757.79211    
     25000  -11123.522     -11123.522     -11263.241     -11263.241      270.29691      270.29691      68778.559      68778.559     -1341.7484     -1341.7484    
Loop time of 36.8773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.244 hours/ns, 27.117 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    | 36.724     | 36.724     | 36.724     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021561   | 0.021561   | 0.021561   |   0.0 |  0.06
Output  | 4.6908e-05 | 4.6908e-05 | 4.6908e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.33
Other   |            | 0.01022    |            |       |  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:       270146 ave      270146 max      270146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270146
Ave neighs/atom = 67.5365
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 = 273.322184874113, Press = 2.21500241614855
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -11123.522     -11123.522     -11263.241     -11263.241      270.29691      270.29691      68778.559      68778.559     -1341.7484     -1341.7484    
     26000  -11115.087     -11115.087     -11256.353     -11256.353      273.28829      273.28829      68653.023      68653.023      1327.9223      1327.9223    
Loop time of 36.8424 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.234 hours/ns, 27.143 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    | 36.69      | 36.69      | 36.69      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02155    | 0.02155    | 0.02155    |   0.0 |  0.06
Output  | 2.8463e-05 | 2.8463e-05 | 2.8463e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.33
Other   |            | 0.0102     |            |       |  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:       269886 ave      269886 max      269886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269886
Ave neighs/atom = 67.4715
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 = 273.310049470421, Press = 1.56492959832439
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) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -11115.087     -11115.087     -11256.353     -11256.353      273.28829      273.28829      68653.023      68653.023      1327.9223      1327.9223    
     27000  -11118.008     -11118.008     -11260.884     -11260.884      276.40307      276.40307      68640.44       68640.44       1028.5129      1028.5129    
Loop time of 36.9254 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 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021668   | 0.021668   | 0.021668   |   0.0 |  0.06
Output  | 5.311e-05  | 5.311e-05  | 5.311e-05  |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.33
Other   |            | 0.01021    |            |       |  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:       270962 ave      270962 max      270962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270962
Ave neighs/atom = 67.7405
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
68718.0724101113

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0