# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_127847080751_002#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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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  -13267.791     -13267.791     -13440         -13440          333.15         333.15         66167.252      66167.252      2779.9134      2779.9134    
      1000  -13075.359     -13075.359     -13255.181     -13255.181      347.87897      347.87897      67709.656      67709.656     -1536.4968     -1536.4968    
Loop time of 57.2033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.890 hours/ns, 17.482 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    | 57.053     | 57.053     | 57.053     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022068   | 0.022068   | 0.022068   |   0.0 |  0.04
Output  | 0.00015961 | 0.00015961 | 0.00015961 |   0.0 |  0.00
Modify  | 0.11763    | 0.11763    | 0.11763    |   0.0 |  0.21
Other   |            | 0.01054    |            |       |  0.02

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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13075.359     -13075.359     -13255.181     -13255.181      347.87897      347.87897      67709.656      67709.656     -1536.4968     -1536.4968    
      2000  -13094.787     -13094.787     -13266.546     -13266.546      332.27813      332.27813      67471.613      67471.613      217.76048      217.76048    
Loop time of 63.1772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.549 hours/ns, 15.828 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    | 63.028     | 63.028     | 63.028     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021426   | 0.021426   | 0.021426   |   0.0 |  0.03
Output  | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 |   0.0 |  0.00
Modify  | 0.11688    | 0.11688    | 0.11688    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

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:       308814 ave      308814 max      308814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308814
Ave neighs/atom = 77.2035
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13094.787     -13094.787     -13266.546     -13266.546      332.27813      332.27813      67471.613      67471.613      217.76048      217.76048    
      3000  -13081.184     -13081.184     -13252.35      -13252.35       331.1323       331.1323       67555.78       67555.78       226.53959      226.53959    
Loop time of 63.3272 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 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    | 63.178     | 63.178     | 63.178     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021588   | 0.021588   | 0.021588   |   0.0 |  0.03
Output  | 4.5997e-05 | 4.5997e-05 | 4.5997e-05 |   0.0 |  0.00
Modify  | 0.11685    | 0.11685    | 0.11685    |   0.0 |  0.18
Other   |            | 0.01032    |            |       |  0.02

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:       309234 ave      309234 max      309234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309234
Ave neighs/atom = 77.3085
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13081.184     -13081.184     -13252.35      -13252.35       331.1323       331.1323       67555.78       67555.78       226.53959      226.53959    
      4000  -13091.557     -13091.557     -13261.588     -13261.588      328.93589      328.93589      67536.576      67536.576     -235.06337     -235.06337    
Loop time of 63.2483 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.569 hours/ns, 15.811 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    | 63.099     | 63.099     | 63.099     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021823   | 0.021823   | 0.021823   |   0.0 |  0.03
Output  | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 |   0.0 |  0.00
Modify  | 0.11697    | 0.11697    | 0.11697    |   0.0 |  0.18
Other   |            | 0.01029    |            |       |  0.02

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:       308724 ave      308724 max      308724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308724
Ave neighs/atom = 77.181
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13091.557     -13091.557     -13261.588     -13261.588      328.93589      328.93589      67536.576      67536.576     -235.06337     -235.06337    
      5000  -13085.454     -13085.454     -13259.454     -13259.454      336.6131       336.6131       67526.112      67526.112      52.228739      52.228739    
Loop time of 63.3255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.590 hours/ns, 15.791 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    | 63.176     | 63.176     | 63.176     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021849   | 0.021849   | 0.021849   |   0.0 |  0.03
Output  | 3.8743e-05 | 3.8743e-05 | 3.8743e-05 |   0.0 |  0.00
Modify  | 0.11735    | 0.11735    | 0.11735    |   0.0 |  0.19
Other   |            | 0.01031    |            |       |  0.02

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:       308968 ave      308968 max      308968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308968
Ave neighs/atom = 77.242
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 = 338.060372599455, Press = -157.590445382027
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13085.454     -13085.454     -13259.454     -13259.454      336.6131       336.6131       67526.112      67526.112      52.228739      52.228739    
      6000  -13087.075     -13087.075     -13259.941     -13259.941      334.42234      334.42234      67568.158      67568.158     -435.60687     -435.60687    
Loop time of 63.3772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.605 hours/ns, 15.779 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    | 63.224     | 63.224     | 63.224     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021829   | 0.021829   | 0.021829   |   0.0 |  0.03
Output  | 4.0225e-05 | 4.0225e-05 | 4.0225e-05 |   0.0 |  0.00
Modify  | 0.12062    | 0.12062    | 0.12062    |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  0.02

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:       309094 ave      309094 max      309094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309094
Ave neighs/atom = 77.2735
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 = 332.721336760137, Press = 15.0236311359335
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13087.075     -13087.075     -13259.941     -13259.941      334.42234      334.42234      67568.158      67568.158     -435.60687     -435.60687    
      7000  -13088.344     -13088.344     -13260.093     -13260.093      332.25923      332.25923      67444.719      67444.719      905.95348      905.95348    
Loop time of 63.2557 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.571 hours/ns, 15.809 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    | 63.103     | 63.103     | 63.103     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021661   | 0.021661   | 0.021661   |   0.0 |  0.03
Output  | 3.9625e-05 | 3.9625e-05 | 3.9625e-05 |   0.0 |  0.00
Modify  | 0.12072    | 0.12072    | 0.12072    |   0.0 |  0.19
Other   |            | 0.01031    |            |       |  0.02

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:       308980 ave      308980 max      308980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308980
Ave neighs/atom = 77.245
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 = 333.207542065031, Press = -19.9724401302006
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13088.344     -13088.344     -13260.093     -13260.093      332.25923      332.25923      67444.719      67444.719      905.95348      905.95348    
      8000  -13087.19      -13087.19      -13255.991     -13255.991      326.55771      326.55771      67668.714      67668.714     -1395.7918     -1395.7918    
Loop time of 63.3305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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    | 63.178     | 63.178     | 63.178     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021782   | 0.021782   | 0.021782   |   0.0 |  0.03
Output  | 4.0907e-05 | 4.0907e-05 | 4.0907e-05 |   0.0 |  0.00
Modify  | 0.12068    | 0.12068    | 0.12068    |   0.0 |  0.19
Other   |            | 0.01029    |            |       |  0.02

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:       309168 ave      309168 max      309168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309168
Ave neighs/atom = 77.292
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 = 332.928871235727, Press = 6.32207634937085
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13087.19      -13087.19      -13255.991     -13255.991      326.55771      326.55771      67668.714      67668.714     -1395.7918     -1395.7918    
      9000  -13091.306     -13091.306     -13260.989     -13260.989      328.26447      328.26447      67431.14       67431.14       934.78324      934.78324    
Loop time of 63.2447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.568 hours/ns, 15.812 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    | 63.092     | 63.092     | 63.092     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02181    | 0.02181    | 0.02181    |   0.0 |  0.03
Output  | 3.6709e-05 | 3.6709e-05 | 3.6709e-05 |   0.0 |  0.00
Modify  | 0.12072    | 0.12072    | 0.12072    |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  0.02

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:       308706 ave      308706 max      308706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308706
Ave neighs/atom = 77.1765
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 = 332.689070354711, Press = -1.16293447137997
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13091.306     -13091.306     -13260.989     -13260.989      328.26447      328.26447      67431.14       67431.14       934.78324      934.78324    
     10000  -13087.459     -13087.459     -13260.112     -13260.112      334.00757      334.00757      67587.673      67587.673     -748.0264      -748.0264     
Loop time of 63.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 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    | 63.21      | 63.21      | 63.21      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021607   | 0.021607   | 0.021607   |   0.0 |  0.03
Output  | 3.7972e-05 | 3.7972e-05 | 3.7972e-05 |   0.0 |  0.00
Modify  | 0.12066    | 0.12066    | 0.12066    |   0.0 |  0.19
Other   |            | 0.01029    |            |       |  0.02

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:       309296 ave      309296 max      309296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309296
Ave neighs/atom = 77.324
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 = 332.381976106506, Press = -1.19327055625118
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13087.459     -13087.459     -13260.112     -13260.112      334.00757      334.00757      67587.673      67587.673     -748.0264      -748.0264     
     11000  -13088.603     -13088.603     -13259.458     -13259.458      330.5312       330.5312       67498.66       67498.66       393.34078      393.34078    
Loop time of 63.2326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.565 hours/ns, 15.815 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    | 63.08      | 63.08      | 63.08      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022022   | 0.022022   | 0.022022   |   0.0 |  0.03
Output  | 3.8813e-05 | 3.8813e-05 | 3.8813e-05 |   0.0 |  0.00
Modify  | 0.12061    | 0.12061    | 0.12061    |   0.0 |  0.19
Other   |            | 0.01031    |            |       |  0.02

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:       308886 ave      308886 max      308886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308886
Ave neighs/atom = 77.2215
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 = 332.542321674839, Press = 0.593730138666516
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13088.603     -13088.603     -13259.458     -13259.458      330.5312       330.5312       67498.66       67498.66       393.34078      393.34078    
     12000  -13090.598     -13090.598     -13260.643     -13260.643      328.96296      328.96296      67566.901      67566.901     -490.23213     -490.23213    
Loop time of 63.5244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.646 hours/ns, 15.742 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    | 63.371     | 63.371     | 63.371     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021944   | 0.021944   | 0.021944   |   0.0 |  0.03
Output  | 3.8021e-05 | 3.8021e-05 | 3.8021e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.19
Other   |            | 0.01031    |            |       |  0.02

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:       309210 ave      309210 max      309210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309210
Ave neighs/atom = 77.3025
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 = 332.286838389842, Press = -1.17636435155931
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13090.598     -13090.598     -13260.643     -13260.643      328.96296      328.96296      67566.901      67566.901     -490.23213     -490.23213    
     13000  -13081.707     -13081.707     -13258.544     -13258.544      342.10228      342.10228      67463.5        67463.5        911.29941      911.29941    
Loop time of 63.5994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.666 hours/ns, 15.723 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    | 63.446     | 63.446     | 63.446     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02192    | 0.02192    | 0.02192    |   0.0 |  0.03
Output  | 3.8612e-05 | 3.8612e-05 | 3.8612e-05 |   0.0 |  0.00
Modify  | 0.12142    | 0.12142    | 0.12142    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  0.02

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:       309190 ave      309190 max      309190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309190
Ave neighs/atom = 77.2975
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 = 332.376558670594, Press = 3.32438378328583
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13081.707     -13081.707     -13258.544     -13258.544      342.10228      342.10228      67463.5        67463.5        911.29941      911.29941    
     14000  -13086.395     -13086.395     -13259.163     -13259.163      334.23131      334.23131      67608.835      67608.835     -834.4107      -834.4107     
Loop time of 63.6884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.691 hours/ns, 15.701 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    | 63.535     | 63.535     | 63.535     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022005   | 0.022005   | 0.022005   |   0.0 |  0.03
Output  | 3.7811e-05 | 3.7811e-05 | 3.7811e-05 |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

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:       309194 ave      309194 max      309194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309194
Ave neighs/atom = 77.2985
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 = 332.484410400852, Press = -5.39356285242794
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13086.395     -13086.395     -13259.163     -13259.163      334.23131      334.23131      67608.835      67608.835     -834.4107      -834.4107     
     15000  -13088.76      -13088.76      -13258.003     -13258.003      327.41378      327.41378      67527.793      67527.793      45.349312      45.349312    
Loop time of 63.8114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.725 hours/ns, 15.671 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    | 63.658     | 63.658     | 63.658     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021958   | 0.021958   | 0.021958   |   0.0 |  0.03
Output  | 3.7811e-05 | 3.7811e-05 | 3.7811e-05 |   0.0 |  0.00
Modify  | 0.1213     | 0.1213     | 0.1213     |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  0.02

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:       308920 ave      308920 max      308920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308920
Ave neighs/atom = 77.23
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 = 332.7135975863, Press = 2.71314245968835
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13088.76      -13088.76      -13258.003     -13258.003      327.41378      327.41378      67527.793      67527.793      45.349312      45.349312    
     16000  -13089.6       -13089.6       -13261.116     -13261.116      331.80889      331.80889      67462.455      67462.455      670.33959      670.33959    
Loop time of 63.6554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 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    | 63.502     | 63.502     | 63.502     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021863   | 0.021863   | 0.021863   |   0.0 |  0.03
Output  | 3.8092e-05 | 3.8092e-05 | 3.8092e-05 |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.19
Other   |            | 0.01032    |            |       |  0.02

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:       308972 ave      308972 max      308972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308972
Ave neighs/atom = 77.243
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 = 332.850192181457, Press = -1.27726485459589
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13089.6       -13089.6       -13261.116     -13261.116      331.80889      331.80889      67462.455      67462.455      670.33959      670.33959    
     17000  -13085.858     -13085.858     -13256.955     -13256.955      330.99776      330.99776      67593.476      67593.476     -499.56136     -499.56136    
Loop time of 63.5844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.662 hours/ns, 15.727 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    | 63.431     | 63.431     | 63.431     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021949   | 0.021949   | 0.021949   |   0.0 |  0.03
Output  | 3.9905e-05 | 3.9905e-05 | 3.9905e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

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:       309070 ave      309070 max      309070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309070
Ave neighs/atom = 77.2675
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 = 332.928612700661, Press = -0.380006979111858
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13085.858     -13085.858     -13256.955     -13256.955      330.99776      330.99776      67593.476      67593.476     -499.56136     -499.56136    
     18000  -13088.754     -13088.754     -13260.669     -13260.669      332.58037      332.58037      67400.635      67400.635      1438.8457      1438.8457    
Loop time of 63.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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    | 63.482     | 63.482     | 63.482     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021634   | 0.021634   | 0.021634   |   0.0 |  0.03
Output  | 3.9605e-05 | 3.9605e-05 | 3.9605e-05 |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

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:       309004 ave      309004 max      309004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309004
Ave neighs/atom = 77.251
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 = 332.955374994156, Press = 1.53185922695377
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13088.754     -13088.754     -13260.669     -13260.669      332.58037      332.58037      67400.635      67400.635      1438.8457      1438.8457    
     19000  -13087.311     -13087.311     -13259.251     -13259.251      332.6295       332.6295       67684.248      67684.248     -1692.0966     -1692.0966    
Loop time of 63.6825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 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    | 63.529     | 63.529     | 63.529     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021848   | 0.021848   | 0.021848   |   0.0 |  0.03
Output  | 3.9324e-05 | 3.9324e-05 | 3.9324e-05 |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  0.02

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:       309430 ave      309430 max      309430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309430
Ave neighs/atom = 77.3575
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 = 332.815498272875, Press = -3.27829773807357
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13087.311     -13087.311     -13259.251     -13259.251      332.6295       332.6295       67684.248      67684.248     -1692.0966     -1692.0966    
     20000  -13091.509     -13091.509     -13260.606     -13260.606      327.13073      327.13073      67472.901      67472.901      525.25836      525.25836    
Loop time of 63.5696 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.658 hours/ns, 15.731 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    | 63.416     | 63.416     | 63.416     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021894   | 0.021894   | 0.021894   |   0.0 |  0.03
Output  | 3.8392e-05 | 3.8392e-05 | 3.8392e-05 |   0.0 |  0.00
Modify  | 0.1211     | 0.1211     | 0.1211     |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

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:       308812 ave      308812 max      308812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308812
Ave neighs/atom = 77.203
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 = 332.832603513151, Press = 1.8024967306133
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13091.509     -13091.509     -13260.606     -13260.606      327.13073      327.13073      67472.901      67472.901      525.25836      525.25836    
     21000  -13086.624     -13086.624     -13259.43      -13259.43       334.30477      334.30477      67527.165      67527.165      43.234503      43.234503    
Loop time of 63.6922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 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    | 63.539     | 63.539     | 63.539     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021977   | 0.021977   | 0.021977   |   0.0 |  0.03
Output  | 3.9534e-05 | 3.9534e-05 | 3.9534e-05 |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  0.02

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:       309216 ave      309216 max      309216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309216
Ave neighs/atom = 77.304
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 = 332.711884689524, Press = -1.17987196454818
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13086.624     -13086.624     -13259.43      -13259.43       334.30477      334.30477      67527.165      67527.165      43.234503      43.234503    
     22000  -13092.51      -13092.51      -13259.73      -13259.73       323.49857      323.49857      67541.063      67541.063     -257.34186     -257.34186    
Loop time of 63.6469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 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    | 63.493     | 63.493     | 63.493     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021949   | 0.021949   | 0.021949   |   0.0 |  0.03
Output  | 3.8823e-05 | 3.8823e-05 | 3.8823e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

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:       309094 ave      309094 max      309094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309094
Ave neighs/atom = 77.2735
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 = 332.681747082734, Press = 0.864318147720545
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13092.51      -13092.51      -13259.73      -13259.73       323.49857      323.49857      67541.063      67541.063     -257.34186     -257.34186    
     23000  -13084.138     -13084.138     -13259.972     -13259.972      340.16275      340.16275      67457.798      67457.798      834.99759      834.99759    
Loop time of 63.6563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.682 hours/ns, 15.709 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    | 63.503     | 63.503     | 63.503     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022008   | 0.022008   | 0.022008   |   0.0 |  0.03
Output  | 3.8913e-05 | 3.8913e-05 | 3.8913e-05 |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

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:       309098 ave      309098 max      309098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309098
Ave neighs/atom = 77.2745
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 = 332.615572651806, Press = -1.98500235944143
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13084.138     -13084.138     -13259.972     -13259.972      340.16275      340.16275      67457.798      67457.798      834.99759      834.99759    
     24000  -13090.278     -13090.278     -13260.1       -13260.1        328.53262      328.53262      67695.357      67695.357     -1900.1606     -1900.1606    
Loop time of 63.5233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.645 hours/ns, 15.742 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    | 63.37      | 63.37      | 63.37      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021879   | 0.021879   | 0.021879   |   0.0 |  0.03
Output  | 3.9875e-05 | 3.9875e-05 | 3.9875e-05 |   0.0 |  0.00
Modify  | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.19
Other   |            | 0.01032    |            |       |  0.02

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:       309312 ave      309312 max      309312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309312
Ave neighs/atom = 77.328
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 = 332.583912697709, Press = 1.71045054358973
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13090.278     -13090.278     -13260.1       -13260.1        328.53262      328.53262      67695.357      67695.357     -1900.1606     -1900.1606    
     25000  -13087.738     -13087.738     -13259.422     -13259.422      332.13371      332.13371      67458.534      67458.534      808.82678      808.82678    
Loop time of 63.3622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 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    | 63.209     | 63.209     | 63.209     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021676   | 0.021676   | 0.021676   |   0.0 |  0.03
Output  | 3.8793e-05 | 3.8793e-05 | 3.8793e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  0.19
Other   |            | 0.01029    |            |       |  0.02

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:       308676 ave      308676 max      308676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308676
Ave neighs/atom = 77.169
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 = 332.671049331749, Press = -0.143115232890981
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     25000  -13087.738     -13087.738     -13259.422     -13259.422      332.13371      332.13371      67458.534      67458.534      808.82678      808.82678    
     26000  -13082.222     -13082.222     -13255.01      -13255.01       334.26868      334.26868      67616.478      67616.478     -600.65911     -600.65911    
Loop time of 63.3343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.593 hours/ns, 15.789 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    | 63.182     | 63.182     | 63.182     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021641   | 0.021641   | 0.021641   |   0.0 |  0.03
Output  | 3.6619e-05 | 3.6619e-05 | 3.6619e-05 |   0.0 |  0.00
Modify  | 0.12079    | 0.12079    | 0.12079    |   0.0 |  0.19
Other   |            | 0.01031    |            |       |  0.02

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:       309282 ave      309282 max      309282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309282
Ave neighs/atom = 77.3205
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 = 332.722646871845, Press = 0.173996649158086
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     26000  -13082.222     -13082.222     -13255.01      -13255.01       334.26868      334.26868      67616.478      67616.478     -600.65911     -600.65911    
     27000  -13086.85      -13086.85      -13262.204     -13262.204      339.23444      339.23444      67467.585      67467.585      563.23076      563.23076    
Loop time of 63.3069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.585 hours/ns, 15.796 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    | 63.154     | 63.154     | 63.154     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021598   | 0.021598   | 0.021598   |   0.0 |  0.03
Output  | 3.7139e-05 | 3.7139e-05 | 3.7139e-05 |   0.0 |  0.00
Modify  | 0.12075    | 0.12075    | 0.12075    |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  0.02

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:       308732 ave      308732 max      308732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308732
Ave neighs/atom = 77.183
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 = 332.853867396164, Press = 0.104660709918974
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     27000  -13086.85      -13086.85      -13262.204     -13262.204      339.23444      339.23444      67467.585      67467.585      563.23076      563.23076    
     28000  -13087.089     -13087.089     -13261.118     -13261.118      336.67132      336.67132      67625.154      67625.154     -1115.1578     -1115.1578    
Loop time of 63.7284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.702 hours/ns, 15.692 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    | 63.575     | 63.575     | 63.575     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02186    | 0.02186    | 0.02186    |   0.0 |  0.03
Output  | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  0.19
Other   |            | 0.01032    |            |       |  0.02

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:       309258 ave      309258 max      309258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309258
Ave neighs/atom = 77.3145
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 = 332.859758157419, Press = -0.621925782316189
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     28000  -13087.089     -13087.089     -13261.118     -13261.118      336.67132      336.67132      67625.154      67625.154     -1115.1578     -1115.1578    
     29000  -13085.025     -13085.025     -13258.846     -13258.846      336.26909      336.26909      67400.778      67400.778      1578.3293      1578.3293    
Loop time of 63.5325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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    | 63.379     | 63.379     | 63.379     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021658   | 0.021658   | 0.021658   |   0.0 |  0.03
Output  | 3.8372e-05 | 3.8372e-05 | 3.8372e-05 |   0.0 |  0.00
Modify  | 0.12148    | 0.12148    | 0.12148    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  0.02

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:       308810 ave      308810 max      308810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308810
Ave neighs/atom = 77.2025
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 = 332.969322754065, Press = 1.71299434522608
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     29000  -13085.025     -13085.025     -13258.846     -13258.846      336.26909      336.26909      67400.778      67400.778      1578.3293      1578.3293    
     30000  -13086.805     -13086.805     -13259.901     -13259.901      334.86753      334.86753      67588.555      67588.555     -637.74768     -637.74768    
Loop time of 63.6625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 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    | 63.509     | 63.509     | 63.509     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022041   | 0.022041   | 0.022041   |   0.0 |  0.03
Output  | 3.8612e-05 | 3.8612e-05 | 3.8612e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.19
Other   |            | 0.01052    |            |       |  0.02

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:       309272 ave      309272 max      309272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309272
Ave neighs/atom = 77.318
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 = 332.997680549577, Press = -1.09818126391614
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     30000  -13086.805     -13086.805     -13259.901     -13259.901      334.86753      334.86753      67588.555      67588.555     -637.74768     -637.74768    
     31000  -13086.625     -13086.625     -13258.312     -13258.312      332.14112      332.14112      67531.993      67531.993      34.224959      34.224959    
Loop time of 64.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.782 hours/ns, 15.621 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    | 63.862     | 63.862     | 63.862     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021902   | 0.021902   | 0.021902   |   0.0 |  0.03
Output  | 3.8001e-05 | 3.8001e-05 | 3.8001e-05 |   0.0 |  0.00
Modify  | 0.12187    | 0.12187    | 0.12187    |   0.0 |  0.19
Other   |            | 0.01038    |            |       |  0.02

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:       309042 ave      309042 max      309042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309042
Ave neighs/atom = 77.2605
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 = 333.036289703504, Press = 0.742469775666181
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     31000  -13086.625     -13086.625     -13258.312     -13258.312      332.14112      332.14112      67531.993      67531.993      34.224959      34.224959    
     32000  -13088.655     -13088.655     -13259.467     -13259.467      330.44743      330.44743      67515.743      67515.743      150.43119      150.43119    
Loop time of 63.7944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.354 ns/day, 17.721 hours/ns, 15.675 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    | 63.641     | 63.641     | 63.641     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021832   | 0.021832   | 0.021832   |   0.0 |  0.03
Output  | 3.9475e-05 | 3.9475e-05 | 3.9475e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

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:       308866 ave      308866 max      308866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308866
Ave neighs/atom = 77.2165
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 = 333.007304308508, Press = -0.643659690208335
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     32000  -13088.655     -13088.655     -13259.467     -13259.467      330.44743      330.44743      67515.743      67515.743      150.43119      150.43119    
     33000  -13086.541     -13086.541     -13256.168     -13256.168      328.15391      328.15391      67586.99       67586.99      -419.1695      -419.1695     
Loop time of 63.8986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.750 hours/ns, 15.650 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    | 63.745     | 63.745     | 63.745     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021936   | 0.021936   | 0.021936   |   0.0 |  0.03
Output  | 3.9164e-05 | 3.9164e-05 | 3.9164e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.19
Other   |            | 0.01037    |            |       |  0.02

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:       309090 ave      309090 max      309090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309090
Ave neighs/atom = 77.2725
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 = 333.025052614203, Press = 1.51980121998666
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     33000  -13086.541     -13086.541     -13256.168     -13256.168      328.15391      328.15391      67586.99       67586.99      -419.1695      -419.1695     
     34000  -13089.459     -13089.459     -13260.958     -13260.958      331.77719      331.77719      67453.039      67453.039      761.80894      761.80894    
Loop time of 63.4728 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 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    | 63.32      | 63.32      | 63.32      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021712   | 0.021712   | 0.021712   |   0.0 |  0.03
Output  | 4.0406e-05 | 4.0406e-05 | 4.0406e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  0.19
Other   |            | 0.0103     |            |       |  0.02

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:       308850 ave      308850 max      308850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308850
Ave neighs/atom = 77.2125
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 = 333.080551309362, Press = -0.843916222968791
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     34000  -13089.459     -13089.459     -13260.958     -13260.958      331.77719      331.77719      67453.039      67453.039      761.80894      761.80894    
     35000  -13080.829     -13080.829     -13255.622     -13255.622      338.148        338.148        67678.858      67678.858     -1356.3937     -1356.3937    
Loop time of 63.4069 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.613 hours/ns, 15.771 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    | 63.254     | 63.254     | 63.254     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021927   | 0.021927   | 0.021927   |   0.0 |  0.03
Output  | 4.0706e-05 | 4.0706e-05 | 4.0706e-05 |   0.0 |  0.00
Modify  | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.19
Other   |            | 0.01032    |            |       |  0.02

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:       309208 ave      309208 max      309208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309208
Ave neighs/atom = 77.302
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 = 333.129572429278, Press = 0.908201843061403
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     35000  -13080.829     -13080.829     -13255.622     -13255.622      338.148        338.148        67678.858      67678.858     -1356.3937     -1356.3937    
     36000  -13086.926     -13086.926     -13260.222     -13260.222      335.25249      335.25249      67378.015      67378.015      1699.915       1699.915     
Loop time of 63.4528 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.626 hours/ns, 15.760 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    | 63.3       | 63.3       | 63.3       |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021722   | 0.021722   | 0.021722   |   0.0 |  0.03
Output  | 4.0907e-05 | 4.0907e-05 | 4.0907e-05 |   0.0 |  0.00
Modify  | 0.12092    | 0.12092    | 0.12092    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

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:       308652 ave      308652 max      308652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308652
Ave neighs/atom = 77.163
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 = 333.168582071616, Press = -0.428698434861255
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      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   
     36000  -13086.926     -13086.926     -13260.222     -13260.222      335.25249      335.25249      67378.015      67378.015      1699.915       1699.915     
     37000  -13088.316     -13088.316     -13257.613     -13257.613      327.51533      327.51533      67616.44       67616.44      -823.81651     -823.81651    
Loop time of 64.1029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 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    | 63.949     | 63.949     | 63.949     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021855   | 0.021855   | 0.021855   |   0.0 |  0.03
Output  | 4.3552e-05 | 4.3552e-05 | 4.3552e-05 |   0.0 |  0.00
Modify  | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

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:       309326 ave      309326 max      309326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309326
Ave neighs/atom = 77.3315
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67532.5746502298

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0