# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 5.474051356315613*${_u_distance}
variable latticeconst_converted equal 5.474051356315613*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.47405135631561
Lattice spacing in x,y,z = 5.47405 5.47405 5.47405
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.7405 54.7405 54.7405)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.00057292 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019_Si__MO_869330304805_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 164031.253093386    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*1*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 164031.253093386*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 164031.253093386 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.9
  ghost atom cutoff = 6.9
  binsize = 3.45, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43023.128   -43023.128    -43346.91    -43346.91       313.15       313.15    164031.25    164031.25    2108.3345    2108.3345 
    1000   -42668.995   -42668.995   -42995.424   -42995.424    315.71054    315.71054    164415.47    164415.47   -304.07918   -304.07918 
Loop time of 6414.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1781.753 hours/ns, 0.156 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6413.6     | 6413.6     | 6413.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074954   | 0.074954   | 0.074954   |   0.0 |  0.00
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.57787    | 0.57787    | 0.57787    |   0.0 |  0.01
Other   |            | 0.05226    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -42668.995   -42668.995   -42995.424   -42995.424    315.71054    315.71054    164415.47    164415.47   -304.07918   -304.07918 
    2000   -42703.421   -42703.421   -43026.022   -43026.022    312.00742    312.00742    164320.15    164320.15   -17.148182   -17.148182 
Loop time of 6392.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1775.699 hours/ns, 0.156 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6391.9     | 6391.9     | 6391.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11644    | 0.11644    | 0.11644    |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.47213    | 0.47213    | 0.47213    |   0.0 |  0.01
Other   |            | 0.07203    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 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:  555956 ave 555956 max 555956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555956
Ave neighs/atom = 69.4945
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
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -42703.421   -42703.421   -43026.022   -43026.022    312.00742    312.00742    164320.15    164320.15   -17.148182   -17.148182 
    3000   -42685.107   -42685.107    -43020.05    -43020.05    323.94515    323.94515    164239.07    164239.07    750.29985    750.29985 
Loop time of 6000.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1666.723 hours/ns, 0.167 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5999.7     | 5999.7     | 5999.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07548    | 0.07548    | 0.07548    |   0.0 |  0.00
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4305     | 0.4305     | 0.4305     |   0.0 |  0.01
Other   |            | 0.03369    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8107 ave 8107 max 8107 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:  556750 ave 556750 max 556750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556750
Ave neighs/atom = 69.5938
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
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -42685.107   -42685.107    -43020.05    -43020.05    323.94515    323.94515    164239.07    164239.07    750.29985    750.29985 
    4000   -42694.443   -42694.443   -43020.331   -43020.331     315.1871     315.1871    164468.78    164468.78   -794.95302   -794.95302 
Loop time of 5604.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1556.744 hours/ns, 0.178 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5603.7     | 5603.7     | 5603.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076555   | 0.076555   | 0.076555   |   0.0 |  0.00
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.49075    | 0.49075    | 0.49075    |   0.0 |  0.01
Other   |            | 0.05194    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  556792 ave 556792 max 556792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556792
Ave neighs/atom = 69.599
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
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -42694.443   -42694.443   -43020.331   -43020.331     315.1871     315.1871    164468.78    164468.78   -794.95302   -794.95302 
    5000   -42692.415   -42692.415   -43018.945   -43018.945    315.80736    315.80736    164155.68    164155.68    1089.0711    1089.0711 
Loop time of 5604.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1556.927 hours/ns, 0.178 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5604.4     | 5604.4     | 5604.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056174   | 0.056174   | 0.056174   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45057    | 0.45057    | 0.45057    |   0.0 |  0.01
Other   |            | 0.04183    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8067 ave 8067 max 8067 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:  556026 ave 556026 max 556026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556026
Ave neighs/atom = 69.5032
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 = 312.662951011086, Press = 212.650781338453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -42692.415   -42692.415   -43018.945   -43018.945    315.80736    315.80736    164155.68    164155.68    1089.0711    1089.0711 
    6000   -42691.411   -42691.411   -43013.027   -43013.027    311.05512    311.05512    164383.67    164383.67   -394.31914   -394.31914 
Loop time of 5595.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1554.314 hours/ns, 0.179 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5595       | 5595       | 5595       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077863   | 0.077863   | 0.077863   |   0.0 |  0.00
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.41687    | 0.41687    | 0.41687    |   0.0 |  0.01
Other   |            | 0.03205    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 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:  556924 ave 556924 max 556924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556924
Ave neighs/atom = 69.6155
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 = 312.758464815987, Press = 1.09528623946402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -42691.411   -42691.411   -43013.027   -43013.027    311.05512    311.05512    164383.67    164383.67   -394.31914   -394.31914 
    7000   -42695.666   -42695.666   -43022.155   -43022.155    315.76823    315.76823     164361.5     164361.5   -4.7633093   -4.7633093 
Loop time of 5614.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1559.691 hours/ns, 0.178 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5614.4     | 5614.4     | 5614.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05654    | 0.05654    | 0.05654    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.38122    | 0.38122    | 0.38122    |   0.0 |  0.01
Other   |            | 0.03201    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  556138 ave 556138 max 556138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556138
Ave neighs/atom = 69.5173
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 = 313.12958452242, Press = 13.3622195721169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -42695.666   -42695.666   -43022.155   -43022.155    315.76823    315.76823     164361.5     164361.5   -4.7633093   -4.7633093 
    8000   -42689.242   -42689.242   -43004.279   -43004.279    304.69161    304.69161    164303.42    164303.42    77.923566    77.923566 
Loop time of 5591.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1553.284 hours/ns, 0.179 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5591.2     | 5591.2     | 5591.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11591    | 0.11591    | 0.11591    |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43852    | 0.43852    | 0.43852    |   0.0 |  0.01
Other   |            | 0.03209    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8086 ave 8086 max 8086 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:  556810 ave 556810 max 556810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556810
Ave neighs/atom = 69.6012
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 = 313.011924968527, Press = -4.40020879520751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -42689.242   -42689.242   -43004.279   -43004.279    304.69161    304.69161    164303.42    164303.42    77.923566    77.923566 
    9000     -42697.9     -42697.9   -43018.689   -43018.689    310.25486    310.25486    164440.98    164440.98   -628.95864   -628.95864 
Loop time of 5229.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1452.605 hours/ns, 0.191 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5228.8     | 5228.8     | 5228.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055866   | 0.055866   | 0.055866   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49928    | 0.49928    | 0.49928    |   0.0 |  0.01
Other   |            | 0.03188    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8069 ave 8069 max 8069 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:  556182 ave 556182 max 556182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556182
Ave neighs/atom = 69.5228
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 = 313.086409851004, Press = 2.20435558113179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -42697.9     -42697.9   -43018.689   -43018.689    310.25486    310.25486    164440.98    164440.98   -628.95864   -628.95864 
   10000   -42689.763   -42689.763   -43014.792   -43014.792    314.35562    314.35562    164197.78    164197.78    611.48636    611.48636 
Loop time of 5225.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1451.558 hours/ns, 0.191 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5225.1     | 5225.1     | 5225.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056282   | 0.056282   | 0.056282   |   0.0 |  0.00
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35604    | 0.35604    | 0.35604    |   0.0 |  0.01
Other   |            | 0.05195    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  556308 ave 556308 max 556308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556308
Ave neighs/atom = 69.5385
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 = 313.152466467021, Press = 4.11372519684902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -42689.763   -42689.763   -43014.792   -43014.792    314.35562    314.35562    164197.78    164197.78    611.48636    611.48636 
   11000   -42701.995   -42701.995   -43024.774   -43024.774     312.1798     312.1798    164411.66    164411.66   -274.98774   -274.98774 
Loop time of 4903.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.018 ns/day, 1362.058 hours/ns, 0.204 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4902.9     | 4902.9     | 4902.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055873   | 0.055873   | 0.055873   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35748    | 0.35748    | 0.35748    |   0.0 |  0.01
Other   |            | 0.04988    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8119 ave 8119 max 8119 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:  556904 ave 556904 max 556904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556904
Ave neighs/atom = 69.613
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 = 313.008724673867, Press = 0.86523815340982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -42701.995   -42701.995   -43024.774   -43024.774     312.1798     312.1798    164411.66    164411.66   -274.98774   -274.98774 
   12000   -42691.097   -42691.097   -43019.186   -43019.186    317.31602    317.31602    164327.83    164327.83    9.4718423    9.4718423 
Loop time of 4406.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1224.002 hours/ns, 0.227 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4406       | 4406       | 4406       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055601   | 0.055601   | 0.055601   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.298      | 0.298      | 0.298      |   0.0 |  0.01
Other   |            | 0.03201    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8122 ave 8122 max 8122 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:  556332 ave 556332 max 556332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556332
Ave neighs/atom = 69.5415
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 = 312.955704612293, Press = 0.5581201596437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -42691.097   -42691.097   -43019.186   -43019.186    317.31602    317.31602    164327.83    164327.83    9.4718423    9.4718423 
   13000   -42691.973   -42691.973   -43013.547   -43013.547    311.01416    311.01416    164354.73    164354.73   -228.03424   -228.03424 
Loop time of 4419.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1227.545 hours/ns, 0.226 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4418.7     | 4418.7     | 4418.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075712   | 0.075712   | 0.075712   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31635    | 0.31635    | 0.31635    |   0.0 |  0.01
Other   |            | 0.03171    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8119 ave 8119 max 8119 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:  556722 ave 556722 max 556722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556722
Ave neighs/atom = 69.5902
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 = 312.938840006536, Press = 0.670801711722531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -42691.973   -42691.973   -43013.547   -43013.547    311.01416    311.01416    164354.73    164354.73   -228.03424   -228.03424 
   14000   -42689.722   -42689.722    -43020.35    -43020.35    319.77134    319.77134    164308.51    164308.51    144.40067    144.40067 
Loop time of 6192.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1720.098 hours/ns, 0.161 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6191.9     | 6191.9     | 6191.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095178   | 0.095178   | 0.095178   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35641    | 0.35641    | 0.35641    |   0.0 |  0.01
Other   |            | 0.03167    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8035 ave 8035 max 8035 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:  556364 ave 556364 max 556364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556364
Ave neighs/atom = 69.5455
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 = 313.068298323598, Press = 1.10509272077982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -42689.722   -42689.722    -43020.35    -43020.35    319.77134    319.77134    164308.51    164308.51    144.40067    144.40067 
   15000   -42693.928   -42693.928   -43012.358   -43012.358    307.97386    307.97386    164333.65    164333.65   -106.20219   -106.20219 
Loop time of 8026.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.011 ns/day, 2229.511 hours/ns, 0.125 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8025.4     | 8025.4     | 8025.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17564    | 0.17564    | 0.17564    |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.63564    | 0.63564    | 0.63564    |   0.0 |  0.01
Other   |            | 0.0717     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8116 ave 8116 max 8116 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:  556610 ave 556610 max 556610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556610
Ave neighs/atom = 69.5763
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 = 313.088262502273, Press = -1.49262064210583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -42693.928   -42693.928   -43012.358   -43012.358    307.97386    307.97386    164333.65    164333.65   -106.20219   -106.20219 
   16000   -42684.292   -42684.292   -43013.574   -43013.574     318.4692     318.4692    164443.67    164443.67   -585.90055   -585.90055 
Loop time of 7660.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.011 ns/day, 2127.869 hours/ns, 0.131 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7659.6     | 7659.6     | 7659.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075853   | 0.075853   | 0.075853   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.58616    | 0.58616    | 0.58616    |   0.0 |  0.01
Other   |            | 0.07181    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8103 ave 8103 max 8103 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:  556288 ave 556288 max 556288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556288
Ave neighs/atom = 69.536
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 = 313.129514648095, Press = 0.868866554191414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -42684.292   -42684.292   -43013.574   -43013.574     318.4692     318.4692    164443.67    164443.67   -585.90055   -585.90055 
   17000   -42695.867   -42695.867   -43018.526   -43018.526    312.06457    312.06457    164194.89    164194.89      697.663      697.663 
Loop time of 6960.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1933.600 hours/ns, 0.144 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6960.2     | 6960.2     | 6960.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095822   | 0.095822   | 0.095822   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.62952    | 0.62952    | 0.62952    |   0.0 |  0.01
Other   |            | 0.05283    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8086 ave 8086 max 8086 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:  556152 ave 556152 max 556152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556152
Ave neighs/atom = 69.519
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 = 313.206840988114, Press = 0.308409455324942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -42695.867   -42695.867   -43018.526   -43018.526    312.06457    312.06457    164194.89    164194.89      697.663      697.663 
   18000   -42690.779   -42690.779   -43016.007   -43016.007    314.54857    314.54857    164430.32    164430.32   -496.66076   -496.66076 
Loop time of 6122.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1700.670 hours/ns, 0.163 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6121.9     | 6121.9     | 6121.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076034   | 0.076034   | 0.076034   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42979    | 0.42979    | 0.42979    |   0.0 |  0.01
Other   |            | 0.05192    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8123 ave 8123 max 8123 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:  557098 ave 557098 max 557098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557098
Ave neighs/atom = 69.6372
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 = 313.239408799391, Press = -0.336030426069128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -42690.779   -42690.779   -43016.007   -43016.007    314.54857    314.54857    164430.32    164430.32   -496.66076   -496.66076 
   19000   -42697.745   -42697.745   -43016.097   -43016.097    307.89862    307.89862    164345.14    164345.14   -175.50945   -175.50945 
Loop time of 5034.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1398.481 hours/ns, 0.199 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5034.1     | 5034.1     | 5034.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075848   | 0.075848   | 0.075848   |   0.0 |  0.00
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.29909    | 0.29909    | 0.29909    |   0.0 |  0.01
Other   |            | 0.05208    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8079 ave 8079 max 8079 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:  556178 ave 556178 max 556178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556178
Ave neighs/atom = 69.5222
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 = 313.245954727792, Press = 1.14132588444335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -42697.745   -42697.745   -43016.097   -43016.097    307.89862    307.89862    164345.14    164345.14   -175.50945   -175.50945 
   20000   -42686.087   -42686.087   -43014.409   -43014.409    317.54023    317.54023    164318.25    164318.25    94.843209    94.843209 
Loop time of 4421.02 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1228.061 hours/ns, 0.226 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4420.6     | 4420.6     | 4420.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075282   | 0.075282   | 0.075282   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33509    | 0.33509    | 0.33509    |   0.0 |  0.01
Other   |            | 0.03179    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8073 ave 8073 max 8073 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:  556454 ave 556454 max 556454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556454
Ave neighs/atom = 69.5567
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 = 313.289005931955, Press = -0.487966577338033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -42686.087   -42686.087   -43014.409   -43014.409    317.54023    317.54023    164318.25    164318.25    94.843209    94.843209 
   21000    -42691.75    -42691.75   -43018.855   -43018.855    316.36465    316.36465    164309.61    164309.61    81.359337    81.359337 
Loop time of 4002.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1111.692 hours/ns, 0.250 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4001.7     | 4001.7     | 4001.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055741   | 0.055741   | 0.055741   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29677    | 0.29677    | 0.29677    |   0.0 |  0.01
Other   |            | 0.03173    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8078 ave 8078 max 8078 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:  556484 ave 556484 max 556484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556484
Ave neighs/atom = 69.5605
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 = 313.342769421423, Press = 0.219268800741902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -42691.75    -42691.75   -43018.855   -43018.855    316.36465    316.36465    164309.61    164309.61    81.359337    81.359337 
   22000   -42693.149   -42693.149   -43019.811   -43019.811    315.93522    315.93522    164307.71    164307.71    235.09432    235.09432 
Loop time of 4000.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1111.166 hours/ns, 0.250 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3999.8     | 3999.8     | 3999.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055754   | 0.055754   | 0.055754   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29755    | 0.29755    | 0.29755    |   0.0 |  0.01
Other   |            | 0.032      |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8121 ave 8121 max 8121 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:  556772 ave 556772 max 556772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556772
Ave neighs/atom = 69.5965
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 = 313.316377824183, Press = 0.570638399396958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -42693.149   -42693.149   -43019.811   -43019.811    315.93522    315.93522    164307.71    164307.71    235.09432    235.09432 
   23000   -42692.535   -42692.535   -43020.977   -43020.977    317.65741    317.65741    164352.59    164352.59   -66.645741   -66.645741 
Loop time of 4001.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1111.507 hours/ns, 0.250 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4001       | 4001       | 4001       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055929   | 0.055929   | 0.055929   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30128    | 0.30128    | 0.30128    |   0.0 |  0.01
Other   |            | 0.03176    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  556918 ave 556918 max 556918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556918
Ave neighs/atom = 69.6148
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 = 313.301642361124, Press = 0.463748411569158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -42692.535   -42692.535   -43020.977   -43020.977    317.65741    317.65741    164352.59    164352.59   -66.645741   -66.645741 
   24000   -42688.712   -42688.712   -43012.333   -43012.333    312.99474    312.99474    164182.48    164182.48    884.00926    884.00926 
Loop time of 4012.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1114.706 hours/ns, 0.249 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4012.6     | 4012.6     | 4012.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055752   | 0.055752   | 0.055752   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29783    | 0.29783    | 0.29783    |   0.0 |  0.01
Other   |            | 0.03183    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8116 ave 8116 max 8116 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:  556666 ave 556666 max 556666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556666
Ave neighs/atom = 69.5833
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 = 313.279271645958, Press = 0.231982859329048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -42688.712   -42688.712   -43012.333   -43012.333    312.99474    312.99474    164182.48    164182.48    884.00926    884.00926 
   25000   -42692.423   -42692.423   -43020.658   -43020.658     317.4563     317.4563    164490.77    164490.77   -742.62871   -742.62871 
Loop time of 4033.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.021 ns/day, 1120.414 hours/ns, 0.248 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    | 4033.1     | 4033.1     | 4033.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055185   | 0.055185   | 0.055185   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29972    | 0.29972    | 0.29972    |   0.0 |  0.01
Other   |            | 0.03168    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  556994 ave 556994 max 556994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556994
Ave neighs/atom = 69.6243
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 = 313.328289204413, Press = -0.739275062096554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -42692.423   -42692.423   -43020.658   -43020.658     317.4563     317.4563    164490.77    164490.77   -742.62871   -742.62871 
   26000   -42687.845   -42687.845   -43019.301   -43019.301    320.57212    320.57212    164291.93    164291.93    296.88933    296.88933 
Loop time of 4019.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.021 ns/day, 1116.610 hours/ns, 0.249 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4019.4     | 4019.4     | 4019.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056276   | 0.056276   | 0.056276   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29933    | 0.29933    | 0.29933    |   0.0 |  0.01
Other   |            | 0.03192    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8129 ave 8129 max 8129 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:  556434 ave 556434 max 556434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556434
Ave neighs/atom = 69.5542
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 = 313.337178295097, Press = 1.29850504000306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -42687.845   -42687.845   -43019.301   -43019.301    320.57212    320.57212    164291.93    164291.93    296.88933    296.88933 
   27000   -42692.661   -42692.661   -43012.543   -43012.543    309.37796    309.37796    164307.48    164307.48     107.5832     107.5832 
Loop time of 4024.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.021 ns/day, 1117.942 hours/ns, 0.248 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4024.2     | 4024.2     | 4024.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055839   | 0.055839   | 0.055839   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.298      | 0.298      | 0.298      |   0.0 |  0.01
Other   |            | 0.03184    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8082 ave 8082 max 8082 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:  556824 ave 556824 max 556824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556824
Ave neighs/atom = 69.603
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
164332.507833235

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0