# 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 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834)
  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 (45.254834 45.254834 45.254834)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002
pair_coeff * * Ca
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_611309973581_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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -6069.1439     -6069.1439     -6200          -6200           253.15         253.15         92681.9        92681.9        1508.0562      1508.0562    
      1000  -5938.5059     -5938.5059     -6071.0489     -6071.0489      256.41346      256.41346      94699.694      94699.694     -137.07025     -137.07025    
Loop time of 111.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.929 hours/ns, 8.981 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    | 111.13     | 111.13     | 111.13     |   0.0 | 99.81
Neigh   | 0.052972   | 0.052972   | 0.052972   |   0.0 |  0.05
Comm    | 0.023454   | 0.023454   | 0.023454   |   0.0 |  0.02
Output  | 0.00016371 | 0.00016371 | 0.00016371 |   0.0 |  0.00
Modify  | 0.12009    | 0.12009    | 0.12009    |   0.0 |  0.11
Other   |            | 0.01186    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6319 ave        6319 max        6319 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:       541180 ave      541180 max      541180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541180
Ave neighs/atom = 135.295
Neighbor list builds = 3
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -5938.5059     -5938.5059     -6071.0489     -6071.0489      256.41346      256.41346      94699.694      94699.694     -137.07025     -137.07025    
      2000  -5947.3929     -5947.3929     -6077.0982     -6077.0982      250.92367      250.92367      94621.462      94621.462     -122.33615     -122.33615    
Loop time of 127.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.317 hours/ns, 7.865 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    | 126.86     | 126.86     | 126.86     |   0.0 | 99.78
Neigh   | 0.12303    | 0.12303    | 0.12303    |   0.0 |  0.10
Comm    | 0.024756   | 0.024756   | 0.024756   |   0.0 |  0.02
Output  | 7.3017e-05 | 7.3017e-05 | 7.3017e-05 |   0.0 |  0.00
Modify  | 0.11869    | 0.11869    | 0.11869    |   0.0 |  0.09
Other   |            | 0.0113     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6440 ave        6440 max        6440 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:       541366 ave      541366 max      541366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541366
Ave neighs/atom = 135.3415
Neighbor list builds = 7
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -5947.3929     -5947.3929     -6077.0982     -6077.0982      250.92367      250.92367      94621.462      94621.462     -122.33615     -122.33615    
      3000  -5936.3369     -5936.3369     -6071.1938     -6071.1938      260.88996      260.88996      94672.822      94672.822     -16.231131     -16.231131    
Loop time of 127.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.486 hours/ns, 7.828 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    | 127.51     | 127.51     | 127.51     |   0.0 | 99.81
Neigh   | 0.088545   | 0.088545   | 0.088545   |   0.0 |  0.07
Comm    | 0.024552   | 0.024552   | 0.024552   |   0.0 |  0.02
Output  | 7.6173e-05 | 7.6173e-05 | 7.6173e-05 |   0.0 |  0.00
Modify  | 0.11832    | 0.11832    | 0.11832    |   0.0 |  0.09
Other   |            | 0.01129    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6423 ave        6423 max        6423 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:       541294 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.3235
Neighbor list builds = 5
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -5936.3369     -5936.3369     -6071.1938     -6071.1938      260.88996      260.88996      94672.822      94672.822     -16.231131     -16.231131    
      4000  -5947.2164     -5947.2164     -6075.4035     -6075.4035      247.98657      247.98657      94572.655      94572.655      59.811412      59.811412    
Loop time of 127.326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.368 hours/ns, 7.854 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    | 127.07     | 127.07     | 127.07     |   0.0 | 99.80
Neigh   | 0.10581    | 0.10581    | 0.10581    |   0.0 |  0.08
Comm    | 0.024732   | 0.024732   | 0.024732   |   0.0 |  0.02
Output  | 7.2416e-05 | 7.2416e-05 | 7.2416e-05 |   0.0 |  0.00
Modify  | 0.11846    | 0.11846    | 0.11846    |   0.0 |  0.09
Other   |            | 0.01123    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6304 ave        6304 max        6304 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:       541434 ave      541434 max      541434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541434
Ave neighs/atom = 135.3585
Neighbor list builds = 6
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -5947.2164     -5947.2164     -6075.4035     -6075.4035      247.98657      247.98657      94572.655      94572.655      59.811412      59.811412    
      5000  -5939.4581     -5939.4581     -6072.3304     -6072.3304      257.05056      257.05056      94596.571      94596.571      113.88534      113.88534    
Loop time of 127.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.549 hours/ns, 7.814 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    | 127.73     | 127.73     | 127.73     |   0.0 | 99.81
Neigh   | 0.088306   | 0.088306   | 0.088306   |   0.0 |  0.07
Comm    | 0.024614   | 0.024614   | 0.024614   |   0.0 |  0.02
Output  | 5.0615e-05 | 5.0615e-05 | 5.0615e-05 |   0.0 |  0.00
Modify  | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.09
Other   |            | 0.01147    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6299 ave        6299 max        6299 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:       541294 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.3235
Neighbor list builds = 5
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 = 254.212888817159, Press = -38.4106165136037
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -5939.4581     -5939.4581     -6072.3304     -6072.3304      257.05056      257.05056      94596.571      94596.571      113.88534      113.88534    
      6000  -5943.3341     -5943.3341     -6074.0395     -6074.0395      252.85834      252.85834      94726.959      94726.959     -258.94244     -258.94244    
Loop time of 127.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.311 hours/ns, 7.867 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    | 126.84     | 126.84     | 126.84     |   0.0 | 99.78
Neigh   | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.10
Comm    | 0.024756   | 0.024756   | 0.024756   |   0.0 |  0.02
Output  | 5.2177e-05 | 5.2177e-05 | 5.2177e-05 |   0.0 |  0.00
Modify  | 0.12338    | 0.12338    | 0.12338    |   0.0 |  0.10
Other   |            | 0.01131    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6306 ave        6306 max        6306 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:       540966 ave      540966 max      540966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540966
Ave neighs/atom = 135.2415
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.410350073713, Press = -17.687139429578
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -5943.3341     -5943.3341     -6074.0395     -6074.0395      252.85834      252.85834      94726.959      94726.959     -258.94244     -258.94244    
      7000  -5939.6416     -5939.6416     -6070.9666     -6070.9666      254.05722      254.05722      94866.613      94866.613     -623.63385     -623.63385    
Loop time of 127.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.448 hours/ns, 7.836 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    | 127.31     | 127.31     | 127.31     |   0.0 | 99.76
Neigh   | 0.14119    | 0.14119    | 0.14119    |   0.0 |  0.11
Comm    | 0.024921   | 0.024921   | 0.024921   |   0.0 |  0.02
Output  | 5.1306e-05 | 5.1306e-05 | 5.1306e-05 |   0.0 |  0.00
Modify  | 0.12361    | 0.12361    | 0.12361    |   0.0 |  0.10
Other   |            | 0.01118    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6415 ave        6415 max        6415 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:       541166 ave      541166 max      541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.2915
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.107160519431, Press = 11.5885204866095
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -5939.6416     -5939.6416     -6070.9666     -6070.9666      254.05722      254.05722      94866.613      94866.613     -623.63385     -623.63385    
      8000  -5944.0406     -5944.0406     -6073.5706     -6073.5706      250.58465      250.58465      94512.003      94512.003      338.74966      338.74966    
Loop time of 127.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.389 hours/ns, 7.849 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    | 127.12     | 127.12     | 127.12     |   0.0 | 99.78
Neigh   | 0.12352    | 0.12352    | 0.12352    |   0.0 |  0.10
Comm    | 0.025085   | 0.025085   | 0.025085   |   0.0 |  0.02
Output  | 5.1707e-05 | 5.1707e-05 | 5.1707e-05 |   0.0 |  0.00
Modify  | 0.12405    | 0.12405    | 0.12405    |   0.0 |  0.10
Other   |            | 0.01132    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6360 ave        6360 max        6360 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:       541360 ave      541360 max      541360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541360
Ave neighs/atom = 135.34
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.197159086118, Press = 4.10218087142368
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -5944.0406     -5944.0406     -6073.5706     -6073.5706      250.58465      250.58465      94512.003      94512.003      338.74966      338.74966    
      9000  -5940.3919     -5940.3919     -6070.2312     -6070.2312      251.18291      251.18291      94608.966      94608.966      172.88033      172.88033    
Loop time of 127.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.501 hours/ns, 7.824 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    | 127.52     | 127.52     | 127.52     |   0.0 | 99.78
Neigh   | 0.12371    | 0.12371    | 0.12371    |   0.0 |  0.10
Comm    | 0.024851   | 0.024851   | 0.024851   |   0.0 |  0.02
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.10
Other   |            | 0.01152    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6438 ave        6438 max        6438 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:       541014 ave      541014 max      541014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541014
Ave neighs/atom = 135.2535
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.469894243092, Press = -2.25224159452344
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -5940.3919     -5940.3919     -6070.2312     -6070.2312      251.18291      251.18291      94608.966      94608.966      172.88033      172.88033    
     10000  -5944.8544     -5944.8544     -6073.1706     -6073.1706      248.23624      248.23624      94672.862      94672.862     -113.65642     -113.65642    
Loop time of 127.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.447 hours/ns, 7.836 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    | 127.34     | 127.34     | 127.34     |   0.0 | 99.79
Neigh   | 0.10625    | 0.10625    | 0.10625    |   0.0 |  0.08
Comm    | 0.02471    | 0.02471    | 0.02471    |   0.0 |  0.02
Output  | 5.1076e-05 | 5.1076e-05 | 5.1076e-05 |   0.0 |  0.00
Modify  | 0.12374    | 0.12374    | 0.12374    |   0.0 |  0.10
Other   |            | 0.01127    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6350 ave        6350 max        6350 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:       541514 ave      541514 max      541514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541514
Ave neighs/atom = 135.3785
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.312066981322, Press = -1.31560028549526
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -5944.8544     -5944.8544     -6073.1706     -6073.1706      248.23624      248.23624      94672.862      94672.862     -113.65642     -113.65642    
     11000  -5938.8846     -5938.8846     -6069.3611     -6069.3611      252.41564      252.41564      94720.115      94720.115     -97.517702     -97.517702    
Loop time of 127.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.485 hours/ns, 7.828 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    | 127.48     | 127.48     | 127.48     |   0.0 | 99.79
Neigh   | 0.10611    | 0.10611    | 0.10611    |   0.0 |  0.08
Comm    | 0.024792   | 0.024792   | 0.024792   |   0.0 |  0.02
Output  | 5.3721e-05 | 5.3721e-05 | 5.3721e-05 |   0.0 |  0.00
Modify  | 0.12371    | 0.12371    | 0.12371    |   0.0 |  0.10
Other   |            | 0.01133    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6300 ave        6300 max        6300 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:       541430 ave      541430 max      541430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541430
Ave neighs/atom = 135.3575
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.355712948129, Press = 1.03415181062439
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -5938.8846     -5938.8846     -6069.3611     -6069.3611      252.41564      252.41564      94720.115      94720.115     -97.517702     -97.517702    
     12000  -5942.706      -5942.706      -6073.8922     -6073.8922      253.78859      253.78859      94536.282      94536.282      277.96089      277.96089    
Loop time of 127.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.522 hours/ns, 7.820 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    | 127.59     | 127.59     | 127.59     |   0.0 | 99.78
Neigh   | 0.12377    | 0.12377    | 0.12377    |   0.0 |  0.10
Comm    | 0.024955   | 0.024955   | 0.024955   |   0.0 |  0.02
Output  | 5.2819e-05 | 5.2819e-05 | 5.2819e-05 |   0.0 |  0.00
Modify  | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.10
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6341 ave        6341 max        6341 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:       541534 ave      541534 max      541534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541534
Ave neighs/atom = 135.3835
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.528255604342, Press = 1.14155407656189
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -5942.706      -5942.706      -6073.8922     -6073.8922      253.78859      253.78859      94536.282      94536.282      277.96089      277.96089    
     13000  -5943.0814     -5943.0814     -6075.0785     -6075.0785      255.35726      255.35726      94517.436      94517.436      280.15574      280.15574    
Loop time of 127.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.419 hours/ns, 7.843 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    | 127.21     | 127.21     | 127.21     |   0.0 | 99.76
Neigh   | 0.14154    | 0.14154    | 0.14154    |   0.0 |  0.11
Comm    | 0.024939   | 0.024939   | 0.024939   |   0.0 |  0.02
Output  | 6.1225e-05 | 6.1225e-05 | 6.1225e-05 |   0.0 |  0.00
Modify  | 0.12405    | 0.12405    | 0.12405    |   0.0 |  0.10
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6409 ave        6409 max        6409 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:       541352 ave      541352 max      541352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541352
Ave neighs/atom = 135.338
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.514925581226, Press = -2.67404058897727
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -5943.0814     -5943.0814     -6075.0785     -6075.0785      255.35726      255.35726      94517.436      94517.436      280.15574      280.15574    
     14000  -5940.2293     -5940.2293     -6071.8265     -6071.8265      254.58367      254.58367      94800.478      94800.478     -420.22118     -420.22118    
Loop time of 127.772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.492 hours/ns, 7.826 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    | 127.49     | 127.49     | 127.49     |   0.0 | 99.78
Neigh   | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.10
Comm    | 0.0248     | 0.0248     | 0.0248     |   0.0 |  0.02
Output  | 0.00012979 | 0.00012979 | 0.00012979 |   0.0 |  0.00
Modify  | 0.12408    | 0.12408    | 0.12408    |   0.0 |  0.10
Other   |            | 0.01122    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6289 ave        6289 max        6289 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:       541356 ave      541356 max      541356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541356
Ave neighs/atom = 135.339
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.302263990316, Press = -0.927997980966185
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -5940.2293     -5940.2293     -6071.8265     -6071.8265      254.58367      254.58367      94800.478      94800.478     -420.22118     -420.22118    
     15000  -5943.9288     -5943.9288     -6074.1523     -6074.1523      251.92624      251.92624      94665.692      94665.692     -144.5431      -144.5431     
Loop time of 127.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.475 hours/ns, 7.830 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    | 127.42     | 127.42     | 127.42     |   0.0 | 99.78
Neigh   | 0.12389    | 0.12389    | 0.12389    |   0.0 |  0.10
Comm    | 0.025034   | 0.025034   | 0.025034   |   0.0 |  0.02
Output  | 5.2669e-05 | 5.2669e-05 | 5.2669e-05 |   0.0 |  0.00
Modify  | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.10
Other   |            | 0.0113     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6314 ave        6314 max        6314 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:       541432 ave      541432 max      541432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541432
Ave neighs/atom = 135.358
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.253706182311, Press = 1.6017720389331
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -5943.9288     -5943.9288     -6074.1523     -6074.1523      251.92624      251.92624      94665.692      94665.692     -144.5431      -144.5431     
     16000  -5941.7448     -5941.7448     -6071.4889     -6071.4889      250.99876      250.99876      94603.384      94603.384      110.94795      110.94795    
Loop time of 127.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.466 hours/ns, 7.832 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    | 127.41     | 127.41     | 127.41     |   0.0 | 99.79
Neigh   | 0.1063     | 0.1063     | 0.1063     |   0.0 |  0.08
Comm    | 0.024722   | 0.024722   | 0.024722   |   0.0 |  0.02
Output  | 5.1086e-05 | 5.1086e-05 | 5.1086e-05 |   0.0 |  0.00
Modify  | 0.12376    | 0.12376    | 0.12376    |   0.0 |  0.10
Other   |            | 0.0113     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6415 ave        6415 max        6415 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:       541524 ave      541524 max      541524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541524
Ave neighs/atom = 135.381
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.227027378664, Press = 0.480868590311351
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -5941.7448     -5941.7448     -6071.4889     -6071.4889      250.99876      250.99876      94603.384      94603.384      110.94795      110.94795    
     17000  -5944.6928     -5944.6928     -6076.1065     -6076.1065      254.22876      254.22876      94629.681      94629.681     -59.631753     -59.631753    
Loop time of 127.573 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.437 hours/ns, 7.839 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    | 127.31     | 127.31     | 127.31     |   0.0 | 99.79
Neigh   | 0.10645    | 0.10645    | 0.10645    |   0.0 |  0.08
Comm    | 0.024785   | 0.024785   | 0.024785   |   0.0 |  0.02
Output  | 5.5033e-05 | 5.5033e-05 | 5.5033e-05 |   0.0 |  0.00
Modify  | 0.12332    | 0.12332    | 0.12332    |   0.0 |  0.10
Other   |            | 0.01133    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6353 ave        6353 max        6353 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:       541414 ave      541414 max      541414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541414
Ave neighs/atom = 135.3535
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
94638.3038684305

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0