# 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 5.4300043284893045*${_u_distance}
variable latticeconst_converted equal 5.4300043284893045*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4300043284893
Lattice spacing in x,y,z = 5.43 5.43 5.43
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3 54.3 54.3)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000617981 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 ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 160103.389875528    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*1*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.389875528*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.389875528 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -41832.188   -41832.188    -42155.97    -42155.97       313.15       313.15    160103.39    160103.39    2160.0927    2160.0927 
    1000   -41511.729   -41511.729   -41842.062   -41842.062    319.48588    319.48588    160663.87    160663.87    86.989745    86.989745 
Loop time of 72.892 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.185 ns/day, 20.248 hours/ns, 13.719 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.815     | 71.815     | 71.815     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15133    | 0.15133    | 0.15133    |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.79084    | 0.79084    | 0.79084    |   0.0 |  1.08
Other   |            | 0.1349     |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -41511.729   -41511.729   -41842.062   -41842.062    319.48588    319.48588    160663.87    160663.87    86.989745    86.989745 
    2000   -41529.806   -41529.806    -41852.09    -41852.09    311.70086    311.70086    160606.19    160606.19    273.27867    273.27867 
Loop time of 75.6101 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.143 ns/day, 21.003 hours/ns, 13.226 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.226     | 74.226     | 74.226     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13104    | 0.13104    | 0.13104    |   0.0 |  0.17
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 1.1421     | 1.1421     | 1.1421     |   0.0 |  1.51
Other   |            | 0.111      |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6724 ave 6724 max 6724 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:  279870 ave 279870 max 279870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279870
Ave neighs/atom = 34.9838
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -41529.806   -41529.806    -41852.09    -41852.09    311.70086    311.70086    160606.19    160606.19    273.27867    273.27867 
    3000   -41532.484   -41532.484   -41855.545   -41855.545    312.45295    312.45295    160645.24    160645.24   -159.10741   -159.10741 
Loop time of 76.4716 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.130 ns/day, 21.242 hours/ns, 13.077 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.43      | 75.43      | 75.43      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18204    | 0.18204    | 0.18204    |   0.0 |  0.24
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.78519    | 0.78519    | 0.78519    |   0.0 |  1.03
Other   |            | 0.0745     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279740 ave 279740 max 279740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279740
Ave neighs/atom = 34.9675
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -41532.484   -41532.484   -41855.545   -41855.545    312.45295    312.45295    160645.24    160645.24   -159.10741   -159.10741 
    4000   -41520.371   -41520.371   -41846.049   -41846.049    314.98379    314.98379    160599.63    160599.63    442.57041    442.57041 
Loop time of 76.8329 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.125 ns/day, 21.342 hours/ns, 13.015 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.707     | 75.707     | 75.707     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19185    | 0.19185    | 0.19185    |   0.0 |  0.25
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.86031    | 0.86031    | 0.86031    |   0.0 |  1.12
Other   |            | 0.07406    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279442 ave 279442 max 279442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279442
Ave neighs/atom = 34.9303
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -41520.371   -41520.371   -41846.049   -41846.049    314.98379    314.98379    160599.63    160599.63    442.57041    442.57041 
    5000   -41532.275   -41532.275   -41856.169   -41856.169    313.25882    313.25882    160650.75    160650.75   -74.607253   -74.607253 
Loop time of 78.7938 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.097 ns/day, 21.887 hours/ns, 12.691 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.522     | 77.522     | 77.522     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1322     | 0.1322     | 0.1322     |   0.0 |  0.17
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 1.0441     | 1.0441     | 1.0441     |   0.0 |  1.33
Other   |            | 0.09491    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279724 ave 279724 max 279724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279724
Ave neighs/atom = 34.9655
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 = 308.567157280202, Press = -339.475318479672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -41532.275   -41532.275   -41856.169   -41856.169    313.25882    313.25882    160650.75    160650.75   -74.607253   -74.607253 
    6000   -41528.588   -41528.588   -41852.637   -41852.637    313.40796    313.40796    160687.34    160687.34    -97.24717    -97.24717 
Loop time of 77.5354 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.114 ns/day, 21.538 hours/ns, 12.897 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.381     | 76.381     | 76.381     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23189    | 0.23189    | 0.23189    |   0.0 |  0.30
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.78802    | 0.78802    | 0.78802    |   0.0 |  1.02
Other   |            | 0.1346     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279308 ave 279308 max 279308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279308
Ave neighs/atom = 34.9135
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 = 313.194586167999, Press = 2.22957302873534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -41528.588   -41528.588   -41852.637   -41852.637    313.40796    313.40796    160687.34    160687.34    -97.24717    -97.24717 
    7000   -41521.945   -41521.945   -41847.076   -41847.076    314.45534    314.45534    160470.65    160470.65    1286.0947    1286.0947 
Loop time of 75.363 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.146 ns/day, 20.934 hours/ns, 13.269 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.36      | 74.36      | 74.36      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19129    | 0.19129    | 0.19129    |   0.0 |  0.25
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.71635    | 0.71635    | 0.71635    |   0.0 |  0.95
Other   |            | 0.09568    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279538 ave 279538 max 279538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279538
Ave neighs/atom = 34.9423
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 = 313.039976983098, Press = -13.1352114475655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -41521.945   -41521.945   -41847.076   -41847.076    314.45534    314.45534    160470.65    160470.65    1286.0947    1286.0947 
    8000   -41530.392   -41530.392    -41853.47    -41853.47    312.46871    312.46871    160857.91    160857.91    -1240.696    -1240.696 
Loop time of 78.5515 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.100 ns/day, 21.820 hours/ns, 12.730 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.215     | 77.215     | 77.215     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11162    | 0.11162    | 0.11162    |   0.0 |  0.14
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 1.0886     | 1.0886     | 1.0886     |   0.0 |  1.39
Other   |            | 0.1359     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279956 ave 279956 max 279956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279956
Ave neighs/atom = 34.9945
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 = 313.0704980379, Press = -7.9582778994614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -41530.392   -41530.392    -41853.47    -41853.47    312.46871    312.46871    160857.91    160857.91    -1240.696    -1240.696 
    9000   -41527.025   -41527.025   -41853.328   -41853.328    315.58807    315.58807    160638.38    160638.38    70.241669    70.241669 
Loop time of 77.3486 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.117 ns/day, 21.486 hours/ns, 12.928 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.344     | 76.344     | 76.344     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.76812    | 0.76812    | 0.76812    |   0.0 |  0.99
Other   |            | 0.1143     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278940 ave 278940 max 278940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278940
Ave neighs/atom = 34.8675
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 = 313.171975229262, Press = 1.13929420154433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -41527.025   -41527.025   -41853.328   -41853.328    315.58807    315.58807    160638.38    160638.38    70.241669    70.241669 
   10000   -41521.303   -41521.303   -41850.252   -41850.252    318.14726    318.14726    160641.26    160641.26    184.23448    184.23448 
Loop time of 76.5001 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.129 ns/day, 21.250 hours/ns, 13.072 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.507     | 75.507     | 75.507     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13123    | 0.13123    | 0.13123    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.80736    | 0.80736    | 0.80736    |   0.0 |  1.06
Other   |            | 0.05456    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279462 ave 279462 max 279462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279462
Ave neighs/atom = 34.9327
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 = 313.117516779235, Press = -8.30607626760101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -41521.303   -41521.303   -41850.252   -41850.252    318.14726    318.14726    160641.26    160641.26    184.23448    184.23448 
   11000   -41529.585   -41529.585   -41851.522   -41851.522    311.36504    311.36504    160705.91    160705.91   -355.70978   -355.70978 
Loop time of 77.8843 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.109 ns/day, 21.635 hours/ns, 12.840 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.657     | 76.657     | 76.657     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15212    | 0.15212    | 0.15212    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 1.0203     | 1.0203     | 1.0203     |   0.0 |  1.31
Other   |            | 0.05488    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279800 ave 279800 max 279800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279800
Ave neighs/atom = 34.975
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 = 313.297629395513, Press = -0.774406415724359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -41529.585   -41529.585   -41851.522   -41851.522    311.36504    311.36504    160705.91    160705.91   -355.70978   -355.70978 
   12000   -41524.265   -41524.265   -41848.437   -41848.437     313.5272     313.5272    160592.01    160592.01    445.05001    445.05001 
Loop time of 74.3497 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.162 ns/day, 20.653 hours/ns, 13.450 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.142     | 73.142     | 73.142     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15225    | 0.15225    | 0.15225    |   0.0 |  0.20
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.92064    | 0.92064    | 0.92064    |   0.0 |  1.24
Other   |            | 0.1351     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279434 ave 279434 max 279434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279434
Ave neighs/atom = 34.9293
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 = 313.458619607312, Press = -0.847455749801599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -41524.265   -41524.265   -41848.437   -41848.437     313.5272     313.5272    160592.01    160592.01    445.05001    445.05001 
   13000   -41523.301   -41523.301   -41849.337   -41849.337    315.32967    315.32967    160785.55    160785.55    -642.0421    -642.0421 
Loop time of 73.8157 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.170 ns/day, 20.504 hours/ns, 13.547 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.92      | 72.92      | 72.92      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15318    | 0.15318    | 0.15318    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.66828    | 0.66828    | 0.66828    |   0.0 |  0.91
Other   |            | 0.0745     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279734 ave 279734 max 279734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279734
Ave neighs/atom = 34.9667
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 = 313.500419674162, Press = -2.15283932056827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -41523.301   -41523.301   -41849.337   -41849.337    315.32967    315.32967    160785.55    160785.55    -642.0421    -642.0421 
   14000   -41529.398   -41529.398   -41853.359   -41853.359    313.32311    313.32311    160489.21    160489.21    849.70754    849.70754 
Loop time of 70.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.228 ns/day, 19.544 hours/ns, 14.213 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.225     | 69.225     | 69.225     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13193    | 0.13193    | 0.13193    |   0.0 |  0.19
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.8885     | 0.8885     | 0.8885     |   0.0 |  1.26
Other   |            | 0.1145     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279240 ave 279240 max 279240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279240
Ave neighs/atom = 34.905
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 = 313.529764081379, Press = -1.19314118813799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -41529.398   -41529.398   -41853.359   -41853.359    313.32311    313.32311    160489.21    160489.21    849.70754    849.70754 
   15000   -41519.505   -41519.505   -41844.014   -41844.014    313.85383    313.85383    160829.51    160829.51   -820.69398   -820.69398 
Loop time of 68.752 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.257 ns/day, 19.098 hours/ns, 14.545 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.917     | 67.917     | 67.917     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11174    | 0.11174    | 0.11174    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.65895    | 0.65895    | 0.65895    |   0.0 |  0.96
Other   |            | 0.06478    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279556 ave 279556 max 279556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279556
Ave neighs/atom = 34.9445
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 = 313.647204329853, Press = -2.72880620394304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -41519.505   -41519.505   -41844.014   -41844.014    313.85383    313.85383    160829.51    160829.51   -820.69398   -820.69398 
   16000   -41523.234   -41523.234   -41850.291   -41850.291    316.31776    316.31776    160608.04    160608.04    122.85675    122.85675 
Loop time of 66.803 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.293 ns/day, 18.556 hours/ns, 14.969 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.866     | 65.866     | 65.866     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17168    | 0.17168    | 0.17168    |   0.0 |  0.26
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.66998    | 0.66998    | 0.66998    |   0.0 |  1.00
Other   |            | 0.09495    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279194 ave 279194 max 279194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279194
Ave neighs/atom = 34.8993
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 = 313.639584559831, Press = 0.185668247248103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -41523.234   -41523.234   -41850.291   -41850.291    316.31776    316.31776    160608.04    160608.04    122.85675    122.85675 
   17000   -41533.529   -41533.529   -41856.689   -41856.689    312.54866    312.54866    160612.67    160612.67    15.786345    15.786345 
Loop time of 65.6361 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.316 ns/day, 18.232 hours/ns, 15.236 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.721     | 64.721     | 64.721     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13105    | 0.13105    | 0.13105    |   0.0 |  0.20
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.7137     | 0.7137     | 0.7137     |   0.0 |  1.09
Other   |            | 0.06997    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279356 ave 279356 max 279356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279356
Ave neighs/atom = 34.9195
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 = 313.513841794136, Press = -2.85760752461762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -41533.529   -41533.529   -41856.689   -41856.689    312.54866    312.54866    160612.67    160612.67    15.786345    15.786345 
   18000   -41527.972   -41527.972    -41853.14    -41853.14    314.48957    314.48957    160745.57    160745.57   -507.94189   -507.94189 
Loop time of 64.8189 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.333 ns/day, 18.005 hours/ns, 15.428 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.802     | 63.802     | 63.802     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091709   | 0.091709   | 0.091709   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.8499     | 0.8499     | 0.8499     |   0.0 |  1.31
Other   |            | 0.07504    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279264 ave 279264 max 279264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279264
Ave neighs/atom = 34.908
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 = 313.441493012021, Press = -0.900673097747222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -41527.972   -41527.972    -41853.14    -41853.14    314.48957    314.48957    160745.57    160745.57   -507.94189   -507.94189 
   19000   -41532.354   -41532.354   -41853.779   -41853.779    310.87019    310.87019    160474.81    160474.81    1009.0361    1009.0361 
Loop time of 64.7596 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.334 ns/day, 17.989 hours/ns, 15.442 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.817     | 63.817     | 63.817     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091257   | 0.091257   | 0.091257   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.7859     | 0.7859     | 0.7859     |   0.0 |  1.21
Other   |            | 0.06577    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279370 ave 279370 max 279370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279370
Ave neighs/atom = 34.9213
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 = 313.30661354739, Press = -0.881433785226348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -41532.354   -41532.354   -41853.779   -41853.779    310.87019    310.87019    160474.81    160474.81    1009.0361    1009.0361 
   20000   -41527.188   -41527.188   -41852.099   -41852.099    314.24134    314.24134    160711.34    160711.34   -314.14569   -314.14569 
Loop time of 67.4596 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.281 ns/day, 18.739 hours/ns, 14.824 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.575     | 66.575     | 66.575     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071407   | 0.071407   | 0.071407   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.75822    | 0.75822    | 0.75822    |   0.0 |  1.12
Other   |            | 0.05476    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279820 ave 279820 max 279820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279820
Ave neighs/atom = 34.9775
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 = 313.28632446598, Press = -1.92094686943609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -41527.188   -41527.188   -41852.099   -41852.099    314.24134    314.24134    160711.34    160711.34   -314.14569   -314.14569 
   21000   -41529.342   -41529.342   -41853.233   -41853.233    313.25611    313.25611    160684.41    160684.41   -276.43781   -276.43781 
Loop time of 66.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.307 ns/day, 18.365 hours/ns, 15.126 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.035     | 65.035     | 65.035     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15186    | 0.15186    | 0.15186    |   0.0 |  0.23
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.82121    | 0.82121    | 0.82121    |   0.0 |  1.24
Other   |            | 0.1047     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279228 ave 279228 max 279228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279228
Ave neighs/atom = 34.9035
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 = 313.172811844206, Press = -0.303266790541164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -41529.342   -41529.342   -41853.233   -41853.233    313.25611    313.25611    160684.41    160684.41   -276.43781   -276.43781 
   22000   -41531.937   -41531.937   -41853.567   -41853.567    311.06866    311.06866    160702.16    160702.16   -426.12706   -426.12706 
Loop time of 64.4653 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.340 ns/day, 17.907 hours/ns, 15.512 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.535     | 63.535     | 63.535     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13159    | 0.13159    | 0.13159    |   0.0 |  0.20
Output  | 8.893e-05  | 8.893e-05  | 8.893e-05  |   0.0 |  0.00
Modify  | 0.73097    | 0.73097    | 0.73097    |   0.0 |  1.13
Other   |            | 0.06794    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279358 ave 279358 max 279358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279358
Ave neighs/atom = 34.9198
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 = 313.157221263509, Press = -2.26894526054621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -41531.937   -41531.937   -41853.567   -41853.567    311.06866    311.06866    160702.16    160702.16   -426.12706   -426.12706 
   23000    -41524.84    -41524.84   -41850.631   -41850.631    315.09344    315.09344    160767.36    160767.36   -515.51242   -515.51242 
Loop time of 63.9525 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.351 ns/day, 17.765 hours/ns, 15.637 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.096     | 63.096     | 63.096     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11129    | 0.11129    | 0.11129    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.67199    | 0.67199    | 0.67199    |   0.0 |  1.05
Other   |            | 0.0734     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279258 ave 279258 max 279258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279258
Ave neighs/atom = 34.9072
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 = 313.119143334079, Press = 1.1849410710502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -41524.84    -41524.84   -41850.631   -41850.631    315.09344    315.09344    160767.36    160767.36   -515.51242   -515.51242 
   24000   -41532.088   -41532.088   -41852.446   -41852.446    309.83847    309.83847    160537.21    160537.21    521.25393    521.25393 
Loop time of 66.2516 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.304 ns/day, 18.403 hours/ns, 15.094 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.978     | 64.978     | 64.978     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.97733    | 0.97733    | 0.97733    |   0.0 |  1.48
Other   |            | 0.1746     |            |       |  0.26

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279448 ave 279448 max 279448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279448
Ave neighs/atom = 34.931
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 = 313.097948076754, Press = -1.20204819348962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -41532.088   -41532.088   -41852.446   -41852.446    309.83847    309.83847    160537.21    160537.21    521.25393    521.25393 
   25000   -41525.041   -41525.041   -41848.087   -41848.087    312.43811    312.43811    160796.91    160796.91   -637.45256   -637.45256 
Loop time of 64.5583 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.338 ns/day, 17.933 hours/ns, 15.490 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.624     | 63.624     | 63.624     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22122    | 0.22122    | 0.22122    |   0.0 |  0.34
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.61871    | 0.61871    | 0.61871    |   0.0 |  0.96
Other   |            | 0.09452    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279454 ave 279454 max 279454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279454
Ave neighs/atom = 34.9318
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 = 313.051844685163, Press = -0.769954347562092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -41525.041   -41525.041   -41848.087   -41848.087    312.43811    312.43811    160796.91    160796.91   -637.45256   -637.45256 
   26000   -41528.402   -41528.402   -41851.538   -41851.538    312.52512    312.52512    160513.21    160513.21    746.54772    746.54772 
Loop time of 65.0506 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.328 ns/day, 18.070 hours/ns, 15.373 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.935     | 63.935     | 63.935     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15178    | 0.15178    | 0.15178    |   0.0 |  0.23
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.8885     | 0.8885     | 0.8885     |   0.0 |  1.37
Other   |            | 0.0755     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279260 ave 279260 max 279260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279260
Ave neighs/atom = 34.9075
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
160655.464661782

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0