# 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 5.433560132980347*${_u_distance}
variable latticeconst_converted equal 5.433560132980347*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43356013298035
Lattice spacing in x,y,z = 5.43356 5.43356 5.43356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0230269 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 ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 160418.124008228    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160418.124008228*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160418.124008228 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 = 5.20569
  ghost atom cutoff = 5.20569
  binsize = 2.60285, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.20569
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.217   -36716.217   -37039.999   -37039.999       313.15       313.15    160418.12    160418.12    2155.8526    2155.8526 
    1000   -36339.404   -36339.404    -36674.79    -36674.79    324.37261    324.37261    161387.06    161387.06    679.43002    679.43002 
Loop time of 114.288 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.756 ns/day, 31.747 hours/ns, 8.750 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.38     | 113.38     | 113.38     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12486    | 0.12486    | 0.12486    |   0.0 |  0.11
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.72068    | 0.72068    | 0.72068    |   0.0 |  0.63
Other   |            | 0.06449    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36339.404   -36339.404    -36674.79    -36674.79    324.37261    324.37261    161387.06    161387.06    679.43002    679.43002 
    2000   -36376.848   -36376.848   -36697.574   -36697.574    310.19407    310.19407    161412.69    161412.69    179.12574    179.12574 
Loop time of 116.966 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.739 ns/day, 32.491 hours/ns, 8.549 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.15     | 116.15     | 116.15     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1437     | 0.1437     | 0.1437     |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.61092    | 0.61092    | 0.61092    |   0.0 |  0.52
Other   |            | 0.06432    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224114 ave 224114 max 224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 28.0143
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36376.848   -36376.848   -36697.574   -36697.574    310.19407    310.19407    161412.69    161412.69    179.12574    179.12574 
    3000   -36356.715   -36356.715   -36683.142   -36683.142    315.70731    315.70731    161489.46    161489.46   -181.50074   -181.50074 
Loop time of 116.497 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.742 ns/day, 32.360 hours/ns, 8.584 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.55     | 115.55     | 115.55     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043766   | 0.043766   | 0.043766   |   0.0 |  0.04
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.81097    | 0.81097    | 0.81097    |   0.0 |  0.70
Other   |            | 0.09446    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224086 ave 224086 max 224086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224086
Ave neighs/atom = 28.0108
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36356.715   -36356.715   -36683.142   -36683.142    315.70731    315.70731    161489.46    161489.46   -181.50074   -181.50074 
    4000    -36370.17    -36370.17   -36687.368   -36687.368    306.78169    306.78169    161494.87    161494.87   -277.18348   -277.18348 
Loop time of 116.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.739 ns/day, 32.467 hours/ns, 8.556 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.95     | 115.95     | 115.95     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044204   | 0.044204   | 0.044204   |   0.0 |  0.04
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.77091    | 0.77091    | 0.77091    |   0.0 |  0.66
Other   |            | 0.1147     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224112 ave 224112 max 224112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224112
Ave neighs/atom = 28.014
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36370.17    -36370.17   -36687.368   -36687.368    306.78169    306.78169    161494.87    161494.87   -277.18348   -277.18348 
    5000   -36358.392   -36358.392   -36684.362   -36684.362     315.2668     315.2668    161599.69    161599.69   -678.51252   -678.51252 
Loop time of 116.136 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.744 ns/day, 32.260 hours/ns, 8.611 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.31     | 115.31     | 115.31     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10435    | 0.10435    | 0.10435    |   0.0 |  0.09
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.64084    | 0.64084    | 0.64084    |   0.0 |  0.55
Other   |            | 0.08501    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224104 ave 224104 max 224104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224104
Ave neighs/atom = 28.013
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 = 317.151168682261, Press = -209.192209785434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36358.392   -36358.392   -36684.362   -36684.362     315.2668     315.2668    161599.69    161599.69   -678.51252   -678.51252 
    6000   -36368.043   -36368.043   -36687.389   -36687.389    308.85997    308.85997    161607.38    161607.38   -960.93722   -960.93722 
Loop time of 109.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.790 ns/day, 30.394 hours/ns, 9.139 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.69     | 108.69     | 108.69     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044425   | 0.044425   | 0.044425   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58987    | 0.58987    | 0.58987    |   0.0 |  0.54
Other   |            | 0.09543    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224076 ave 224076 max 224076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224076
Ave neighs/atom = 28.0095
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 = 313.173852527978, Press = -1.25972008866439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36368.043   -36368.043   -36687.389   -36687.389    308.85997    308.85997    161607.38    161607.38   -960.93722   -960.93722 
    7000   -36358.901   -36358.901   -36684.294   -36684.294    314.70788    314.70788    161500.57    161500.57   -196.85329   -196.85329 
Loop time of 127.334 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.679 ns/day, 35.370 hours/ns, 7.853 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.4      | 126.4      | 126.4      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12325    | 0.12325    | 0.12325    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.7525     | 0.7525     | 0.7525     |   0.0 |  0.59
Other   |            | 0.05409    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224088 ave 224088 max 224088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224088
Ave neighs/atom = 28.011
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 = 313.298678614596, Press = 3.43949779307107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36358.901   -36358.901   -36684.294   -36684.294    314.70788    314.70788    161500.57    161500.57   -196.85329   -196.85329 
    8000   -36365.059   -36365.059   -36689.103   -36689.103    313.40338    313.40338    161488.75    161488.75   -154.79826   -154.79826 
Loop time of 128.897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.670 ns/day, 35.805 hours/ns, 7.758 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.87     | 127.87     | 127.87     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083614   | 0.083614   | 0.083614   |   0.0 |  0.06
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.85377    | 0.85377    | 0.85377    |   0.0 |  0.66
Other   |            | 0.09399    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4999 ave 4999 max 4999 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:  224108 ave 224108 max 224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 28.0135
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 = 313.156344830789, Press = 1.01146515904186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36365.059   -36365.059   -36689.103   -36689.103    313.40338    313.40338    161488.75    161488.75   -154.79826   -154.79826 
    9000   -36356.937   -36356.937   -36681.666   -36681.666    314.06652    314.06652    161492.51    161492.51   -199.16098   -199.16098 
Loop time of 123.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.698 ns/day, 34.381 hours/ns, 8.079 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.77     | 122.77     | 122.77     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11919    | 0.11919    | 0.11919    |   0.0 |  0.10
Output  | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 |   0.0 |  0.00
Modify  | 0.7644     | 0.7644     | 0.7644     |   0.0 |  0.62
Other   |            | 0.114      |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224078 ave 224078 max 224078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224078
Ave neighs/atom = 28.0098
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 = 313.242440786094, Press = 1.44844829599792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36356.937   -36356.937   -36681.666   -36681.666    314.06652    314.06652    161492.51    161492.51   -199.16098   -199.16098 
   10000   -36367.894   -36367.894   -36692.476   -36692.476    313.92426    313.92426    161475.51    161475.51     -173.427     -173.427 
Loop time of 121.462 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.739 hours/ns, 8.233 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.46     | 120.46     | 120.46     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083238   | 0.083238   | 0.083238   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.86734    | 0.86734    | 0.86734    |   0.0 |  0.71
Other   |            | 0.05401    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224112 ave 224112 max 224112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224112
Ave neighs/atom = 28.014
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 = 313.157866023703, Press = 0.904809982160967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36367.894   -36367.894   -36692.476   -36692.476    313.92426    313.92426    161475.51    161475.51     -173.427     -173.427 
   11000   -36371.272   -36371.272   -36694.871   -36694.871    312.97332    312.97332    161420.55    161420.55    214.75084    214.75084 
Loop time of 111.737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.773 ns/day, 31.038 hours/ns, 8.950 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.98     | 110.98     | 110.98     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14072    | 0.14072    | 0.14072    |   0.0 |  0.13
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.58563    | 0.58563    | 0.58563    |   0.0 |  0.52
Other   |            | 0.034      |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224096 ave 224096 max 224096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224096
Ave neighs/atom = 28.012
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 = 313.176926301674, Press = 0.430201488195926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36371.272   -36371.272   -36694.871   -36694.871    312.97332    312.97332    161420.55    161420.55    214.75084    214.75084 
   12000   -36364.497   -36364.497   -36689.603   -36689.603     314.4309     314.4309     161426.3     161426.3    218.69621    218.69621 
Loop time of 99.1646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.871 ns/day, 27.546 hours/ns, 10.084 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.399     | 98.399     | 98.399     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085374   | 0.085374   | 0.085374   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.62789    | 0.62789    | 0.62789    |   0.0 |  0.63
Other   |            | 0.05192    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224092 ave 224092 max 224092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224092
Ave neighs/atom = 28.0115
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 = 313.133993403629, Press = -1.17901912820045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36364.497   -36364.497   -36689.603   -36689.603     314.4309     314.4309     161426.3     161426.3    218.69621    218.69621 
   13000   -36372.075   -36372.075   -36692.814   -36692.814    310.20701    310.20701    161433.85    161433.85     88.62761     88.62761 
Loop time of 103.591 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.834 ns/day, 28.775 hours/ns, 9.653 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.79     | 102.79     | 102.79     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063791   | 0.063791   | 0.063791   |   0.0 |  0.06
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.68403    | 0.68403    | 0.68403    |   0.0 |  0.66
Other   |            | 0.05422    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224096 ave 224096 max 224096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224096
Ave neighs/atom = 28.012
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 = 312.970096450768, Press = -1.47470050745257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36372.075   -36372.075   -36692.814   -36692.814    310.20701    310.20701    161433.85    161433.85     88.62761     88.62761 
   14000   -36356.549   -36356.549   -36685.265   -36685.265    317.92172    317.92172    161471.81    161471.81   -35.953837   -35.953837 
Loop time of 97.2804 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.888 ns/day, 27.022 hours/ns, 10.280 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.576     | 96.576     | 96.576     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11429    | 0.11429    | 0.11429    |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55503    | 0.55503    | 0.55503    |   0.0 |  0.57
Other   |            | 0.03498    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224086 ave 224086 max 224086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224086
Ave neighs/atom = 28.0108
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 = 313.049489222476, Press = -1.07453624278763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36356.549   -36356.549   -36685.265   -36685.265    317.92172    317.92172    161471.81    161471.81   -35.953837   -35.953837 
   15000   -36372.199   -36372.199   -36695.856   -36695.856    313.02852    313.02852    161443.52    161443.52   -46.273188   -46.273188 
Loop time of 95.2322 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.907 ns/day, 26.453 hours/ns, 10.501 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.547     | 94.547     | 94.547     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0642     | 0.0642     | 0.0642     |   0.0 |  0.07
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.56659    | 0.56659    | 0.56659    |   0.0 |  0.59
Other   |            | 0.05475    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224086 ave 224086 max 224086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224086
Ave neighs/atom = 28.0108
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 = 313.089138939177, Press = -0.962854233626564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36372.199   -36372.199   -36695.856   -36695.856    313.02852    313.02852    161443.52    161443.52   -46.273188   -46.273188 
   16000   -36367.682   -36367.682    -36691.64    -36691.64     313.3199     313.3199     161475.2     161475.2   -78.634464   -78.634464 
Loop time of 92.7485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.763 hours/ns, 10.782 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.968     | 91.968     | 91.968     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12554    | 0.12554    | 0.12554    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59878    | 0.59878    | 0.59878    |   0.0 |  0.65
Other   |            | 0.05569    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224092 ave 224092 max 224092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224092
Ave neighs/atom = 28.0115
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 = 313.174168892124, Press = -0.96040473549209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36367.682   -36367.682    -36691.64    -36691.64     313.3199     313.3199     161475.2     161475.2   -78.634464   -78.634464 
   17000    -36367.94    -36367.94   -36689.833   -36689.833    311.32311    311.32311    161507.59    161507.59   -271.75811   -271.75811 
Loop time of 98.7393 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.875 ns/day, 27.428 hours/ns, 10.128 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.998     | 97.998     | 97.998     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10697    | 0.10697    | 0.10697    |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.559      | 0.559      | 0.559      |   0.0 |  0.57
Other   |            | 0.07501    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224076 ave 224076 max 224076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224076
Ave neighs/atom = 28.0095
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 = 313.269470299456, Press = -0.940833631419684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -36367.94    -36367.94   -36689.833   -36689.833    311.32311    311.32311    161507.59    161507.59   -271.75811   -271.75811 
   18000    -36369.56    -36369.56    -36686.33    -36686.33    306.36803    306.36803    161570.93    161570.93   -724.11941   -724.11941 
Loop time of 104.661 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.826 ns/day, 29.073 hours/ns, 9.555 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.78     | 103.78     | 103.78     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10446    | 0.10446    | 0.10446    |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.66212    | 0.66212    | 0.66212    |   0.0 |  0.63
Other   |            | 0.115      |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224096 ave 224096 max 224096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224096
Ave neighs/atom = 28.012
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 = 313.25778679177, Press = -0.600592966994462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -36369.56    -36369.56    -36686.33    -36686.33    306.36803    306.36803    161570.93    161570.93   -724.11941   -724.11941 
   19000   -36364.321   -36364.321   -36689.487   -36689.487     314.4887     314.4887    161553.51    161553.51   -515.23094   -515.23094 
Loop time of 112.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.770 ns/day, 31.177 hours/ns, 8.910 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.33     | 111.33     | 111.33     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062687   | 0.062687   | 0.062687   |   0.0 |  0.06
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.77187    | 0.77187    | 0.77187    |   0.0 |  0.69
Other   |            | 0.07361    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224084 ave 224084 max 224084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224084
Ave neighs/atom = 28.0105
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 = 313.223468639934, Press = 0.510942795275236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36364.321   -36364.321   -36689.487   -36689.487     314.4887     314.4887    161553.51    161553.51   -515.23094   -515.23094 
   20000   -36367.855   -36367.855   -36691.811   -36691.811    313.31804    313.31804    161468.94    161468.94   -118.94469   -118.94469 
Loop time of 118.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.728 ns/day, 32.950 hours/ns, 8.430 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.8      | 117.8      | 117.8      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083581   | 0.083581   | 0.083581   |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.70389    | 0.70389    | 0.70389    |   0.0 |  0.59
Other   |            | 0.03382    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224074 ave 224074 max 224074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224074
Ave neighs/atom = 28.0093
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 = 313.1230982925, Press = 0.897226158881313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36367.855   -36367.855   -36691.811   -36691.811    313.31804    313.31804    161468.94    161468.94   -118.94469   -118.94469 
   21000   -36369.325   -36369.325   -36695.557   -36695.557    315.51889    315.51889     161361.6     161361.6    587.92296    587.92296 
Loop time of 136.355 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.876 hours/ns, 7.334 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.5      | 135.5      | 135.5      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082829   | 0.082829   | 0.082829   |   0.0 |  0.06
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.68748    | 0.68748    | 0.68748    |   0.0 |  0.50
Other   |            | 0.08329    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224068 ave 224068 max 224068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224068
Ave neighs/atom = 28.0085
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 = 313.100600819316, Press = 1.55614813403575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36369.325   -36369.325   -36695.557   -36695.557    315.51889    315.51889     161361.6     161361.6    587.92296    587.92296 
   22000   -36355.071   -36355.071   -36684.364   -36684.364    318.47936    318.47936    161269.09    161269.09     1262.258     1262.258 
Loop time of 137.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.626 ns/day, 38.310 hours/ns, 7.251 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.85     | 136.85     | 136.85     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094662   | 0.094662   | 0.094662   |   0.0 |  0.07
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.86168    | 0.86168    | 0.86168    |   0.0 |  0.62
Other   |            | 0.1139     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224078 ave 224078 max 224078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224078
Ave neighs/atom = 28.0098
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 = 313.056296526187, Press = 1.03445302149197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36355.071   -36355.071   -36684.364   -36684.364    318.47936    318.47936    161269.09    161269.09     1262.258     1262.258 
   23000   -36363.541   -36363.541   -36686.416   -36686.416    312.27306    312.27306    161346.82    161346.82    637.75372    637.75372 
Loop time of 137.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.629 ns/day, 38.150 hours/ns, 7.281 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.38     | 136.38     | 136.38     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12602    | 0.12602    | 0.12602    |   0.0 |  0.09
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.70183    | 0.70183    | 0.70183    |   0.0 |  0.51
Other   |            | 0.1336     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224164 ave 224164 max 224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 28.0205
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
161456.64598952

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0