# 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 4.182049587368965*${_u_distance}
variable latticeconst_converted equal 4.182049587368965*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.18204958736897
Lattice spacing in x,y,z = 4.18205 4.18205 4.18205
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.8205 41.8205 41.8205)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000345945 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_985135773293_000-files/b'Si_Au.adp' Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73142.1183177838    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*1*${_u_distance})
variable      V0_metal equal 73142.1183177838/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73142.1183177838*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73142.1183177838 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.19615
  ghost atom cutoff = 8.19615
  binsize = 4.09807, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15468.594   -15468.594   -15609.788   -15609.788       273.15       273.15    73142.118    73142.118    2061.8853    2061.8853 
    1000   -15317.941   -15317.941   -15461.018   -15461.018    276.79247    276.79247    75012.802    75012.802   -422.41784   -422.41784 
Loop time of 26.3654 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.277 ns/day, 7.324 hours/ns, 37.929 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.969     | 25.969     | 25.969     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05907    | 0.05907    | 0.05907    |   0.0 |  0.22
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.25749    | 0.25749    | 0.25749    |   0.0 |  0.98
Other   |            | 0.07976    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268000
Ave neighs/atom = 67
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15317.941   -15317.941   -15461.018   -15461.018    276.79247    276.79247    75012.802    75012.802   -422.41784   -422.41784 
    2000   -15337.262   -15337.262   -15476.113   -15476.113    268.61734    268.61734    74882.848    74882.848   -647.18307   -647.18307 
Loop time of 29.3488 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.944 ns/day, 8.152 hours/ns, 34.073 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.918     | 28.918     | 28.918     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093458   | 0.093458   | 0.093458   |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.298      | 0.298      | 0.298      |   0.0 |  1.02
Other   |            | 0.03979    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5889 ave 5889 max 5889 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266471 ave 266471 max 266471 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266471
Ave neighs/atom = 66.6178
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15337.262   -15337.262   -15476.113   -15476.113    268.61734    268.61734    74882.848    74882.848   -647.18307   -647.18307 
    3000   -15321.004   -15321.004   -15467.867   -15467.867    284.11591    284.11591    74984.825    74984.825   -722.22413   -722.22413 
Loop time of 25.7111 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.360 ns/day, 7.142 hours/ns, 38.894 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.397     | 25.397     | 25.397     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078865   | 0.078865   | 0.078865   |   0.0 |  0.31
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.19626    | 0.19626    | 0.19626    |   0.0 |  0.76
Other   |            | 0.03942    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5880 ave 5880 max 5880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267028 ave 267028 max 267028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267028
Ave neighs/atom = 66.757
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15321.004   -15321.004   -15467.867   -15467.867    284.11591    284.11591    74984.825    74984.825   -722.22413   -722.22413 
    4000    -15333.22    -15333.22   -15473.945   -15473.945    272.24172    272.24172    74928.051    74928.051   -767.00789   -767.00789 
Loop time of 26.1454 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.305 ns/day, 7.263 hours/ns, 38.248 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.776     | 25.776     | 25.776     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038933   | 0.038933   | 0.038933   |   0.0 |  0.15
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27045    | 0.27045    | 0.27045    |   0.0 |  1.03
Other   |            | 0.0598     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266728 ave 266728 max 266728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266728
Ave neighs/atom = 66.682
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) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -15333.22    -15333.22   -15473.945   -15473.945    272.24172    272.24172    74928.051    74928.051   -767.00789   -767.00789 
    5000   -15326.511   -15326.511   -15469.005   -15469.005    275.66588    275.66588    74888.301    74888.301   -35.732108   -35.732108 
Loop time of 25.5069 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.387 ns/day, 7.085 hours/ns, 39.205 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.208     | 25.208     | 25.208     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040337   | 0.040337   | 0.040337   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19898    | 0.19898    | 0.19898    |   0.0 |  0.78
Other   |            | 0.0597     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266945 ave 266945 max 266945 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266945
Ave neighs/atom = 66.7362
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 = 278.506886498819, Press = -0.886721821850336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15326.511   -15326.511   -15469.005   -15469.005    275.66588    275.66588    74888.301    74888.301   -35.732108   -35.732108 
    6000   -15329.538   -15329.538   -15472.367   -15472.367    276.31262    276.31262    74822.551    74822.551    312.17725    312.17725 
Loop time of 25.7626 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.354 ns/day, 7.156 hours/ns, 38.816 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.393     | 25.393     | 25.393     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059198   | 0.059198   | 0.059198   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2911     | 0.2911     | 0.2911     |   0.0 |  1.13
Other   |            | 0.01949    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266843 ave 266843 max 266843 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266843
Ave neighs/atom = 66.7108
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 = 273.81724563113, Press = -7.36380910909242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15329.538   -15329.538   -15472.367   -15472.367    276.31262    276.31262    74822.551    74822.551    312.17725    312.17725 
    7000   -15330.423   -15330.423   -15471.705   -15471.705    273.31948    273.31948    74773.614    74773.614    752.69121    752.69121 
Loop time of 25.7822 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.351 ns/day, 7.162 hours/ns, 38.786 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.362     | 25.362     | 25.362     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059033   | 0.059033   | 0.059033   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32138    | 0.32138    | 0.32138    |   0.0 |  1.25
Other   |            | 0.03956    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267054 ave 267054 max 267054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267054
Ave neighs/atom = 66.7635
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 = 273.082116800948, Press = 1.04634656919444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15330.423   -15330.423   -15471.705   -15471.705    273.31948    273.31948    74773.614    74773.614    752.69121    752.69121 
    8000   -15327.119   -15327.119   -15469.421   -15469.421    275.29335    275.29335    74818.748    74818.748    539.78563    539.78563 
Loop time of 24.9903 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.457 ns/day, 6.942 hours/ns, 40.016 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.631     | 24.631     | 24.631     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078793   | 0.078793   | 0.078793   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26075    | 0.26075    | 0.26075    |   0.0 |  1.04
Other   |            | 0.01939    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5879 ave 5879 max 5879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267119 ave 267119 max 267119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267119
Ave neighs/atom = 66.7798
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 = 273.221616536421, Press = 5.21108555864804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15327.119   -15327.119   -15469.421   -15469.421    275.29335    275.29335    74818.748    74818.748    539.78563    539.78563 
    9000    -15330.55    -15330.55   -15471.445   -15471.445     272.5709     272.5709    74805.869    74805.869    593.89511    593.89511 
Loop time of 30.2077 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.391 hours/ns, 33.104 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.725     | 29.725     | 29.725     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059432   | 0.059432   | 0.059432   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38356    | 0.38356    | 0.38356    |   0.0 |  1.27
Other   |            | 0.03966    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5880 ave 5880 max 5880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266986 ave 266986 max 266986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266986
Ave neighs/atom = 66.7465
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 = 273.443942972962, Press = 8.00835588805299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -15330.55    -15330.55   -15471.445   -15471.445     272.5709     272.5709    74805.869    74805.869    593.89511    593.89511 
   10000   -15324.254   -15324.254   -15469.711   -15469.711    281.39652    281.39652     74920.63     74920.63   -350.03924   -350.03924 
Loop time of 27.9427 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.092 ns/day, 7.762 hours/ns, 35.788 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.66      | 27.66      | 27.66      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039231   | 0.039231   | 0.039231   |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22374    | 0.22374    | 0.22374    |   0.0 |  0.80
Other   |            | 0.01972    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267134 ave 267134 max 267134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267134
Ave neighs/atom = 66.7835
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 = 273.541537191662, Press = 3.65738267516812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15324.254   -15324.254   -15469.711   -15469.711    281.39652    281.39652     74920.63     74920.63   -350.03924   -350.03924 
   11000   -15332.813   -15332.813   -15472.231   -15472.231    269.71402    269.71402    74907.965    74907.965   -505.45191   -505.45191 
Loop time of 25.3146 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.413 ns/day, 7.032 hours/ns, 39.503 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.992     | 24.992     | 24.992     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039619   | 0.039619   | 0.039619   |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24248    | 0.24248    | 0.24248    |   0.0 |  0.96
Other   |            | 0.04092    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5884 ave 5884 max 5884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267010 ave 267010 max 267010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267010
Ave neighs/atom = 66.7525
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 = 273.56140455526, Press = -3.34666271365597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15332.813   -15332.813   -15472.231   -15472.231    269.71402    269.71402    74907.965    74907.965   -505.45191   -505.45191 
   12000   -15325.968   -15325.968   -15468.535   -15468.535    275.80544    275.80544    74995.065    74995.065   -749.71767   -749.71767 
Loop time of 24.2948 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.556 ns/day, 6.749 hours/ns, 41.161 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.928     | 23.928     | 23.928     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059285   | 0.059285   | 0.059285   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2423     | 0.2423     | 0.2423     |   0.0 |  1.00
Other   |            | 0.06556    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267046 ave 267046 max 267046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267046
Ave neighs/atom = 66.7615
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 = 273.52921819505, Press = -5.2571078757481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15325.968   -15325.968   -15468.535   -15468.535    275.80544    275.80544    74995.065    74995.065   -749.71767   -749.71767 
   13000   -15329.691   -15329.691   -15470.355   -15470.355    272.12282    272.12282    74892.287    74892.287   -104.76374   -104.76374 
Loop time of 27.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.112 ns/day, 7.713 hours/ns, 36.014 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.385     | 27.385     | 27.385     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059353   | 0.059353   | 0.059353   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28318    | 0.28318    | 0.28318    |   0.0 |  1.02
Other   |            | 0.03951    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266770 ave 266770 max 266770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266770
Ave neighs/atom = 66.6925
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 = 273.486149274034, Press = -1.9748418938193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15329.691   -15329.691   -15470.355   -15470.355    272.12282    272.12282    74892.287    74892.287   -104.76374   -104.76374 
   14000   -15331.447   -15331.447   -15470.609   -15470.609    269.21945    269.21945    74854.701    74854.701    152.07065    152.07065 
Loop time of 26.9339 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.208 ns/day, 7.482 hours/ns, 37.128 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.64      | 26.64      | 26.64      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039334   | 0.039334   | 0.039334   |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22269    | 0.22269    | 0.22269    |   0.0 |  0.83
Other   |            | 0.03226    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266908 ave 266908 max 266908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266908
Ave neighs/atom = 66.727
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 = 273.280251204607, Press = -1.48310227608459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15331.447   -15331.447   -15470.609   -15470.609    269.21945    269.21945    74854.701    74854.701    152.07065    152.07065 
   15000   -15335.316   -15335.316    -15472.69    -15472.69    265.75926    265.75926    74846.579    74846.579    6.4681245    6.4681245 
Loop time of 24.9622 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.461 ns/day, 6.934 hours/ns, 40.061 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.618     | 24.618     | 24.618     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060272   | 0.060272   | 0.060272   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26428    | 0.26428    | 0.26428    |   0.0 |  1.06
Other   |            | 0.01952    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266949 ave 266949 max 266949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266949
Ave neighs/atom = 66.7373
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 = 273.331158654219, Press = -1.31254480584888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15335.316   -15335.316    -15472.69    -15472.69    265.75926    265.75926    74846.579    74846.579    6.4681245    6.4681245 
   16000   -15328.289   -15328.289   -15470.346   -15470.346    274.81918    274.81918    74911.201    74911.201   -446.75669   -446.75669 
Loop time of 24.2085 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.569 ns/day, 6.725 hours/ns, 41.308 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.827     | 23.827     | 23.827     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059069   | 0.059069   | 0.059069   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30299    | 0.30299    | 0.30299    |   0.0 |  1.25
Other   |            | 0.01965    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5883 ave 5883 max 5883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267191 ave 267191 max 267191 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267191
Ave neighs/atom = 66.7977
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 = 273.396015288929, Press = -0.801190239477576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15328.289   -15328.289   -15470.346   -15470.346    274.81918    274.81918    74911.201    74911.201   -446.75669   -446.75669 
   17000   -15330.497   -15330.497   -15472.061   -15472.061    273.86425    273.86425    74966.124    74966.124   -1022.1006   -1022.1006 
Loop time of 26.9055 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.211 ns/day, 7.474 hours/ns, 37.167 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.523     | 26.523     | 26.523     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079276   | 0.079276   | 0.079276   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2232     | 0.2232     | 0.2232     |   0.0 |  0.83
Other   |            | 0.07975    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267019 ave 267019 max 267019 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267019
Ave neighs/atom = 66.7548
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 = 273.477447399954, Press = 1.43653599325047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15330.497   -15330.497   -15472.061   -15472.061    273.86425    273.86425    74966.124    74966.124   -1022.1006   -1022.1006 
   18000   -15326.958   -15326.958   -15468.608   -15468.608    274.03067    274.03067    74978.581    74978.581   -790.94281   -790.94281 
Loop time of 31.0438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.783 ns/day, 8.623 hours/ns, 32.213 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.44      | 30.44      | 30.44      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059474   | 0.059474   | 0.059474   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48484    | 0.48484    | 0.48484    |   0.0 |  1.56
Other   |            | 0.05965    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266937 ave 266937 max 266937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266937
Ave neighs/atom = 66.7343
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 = 273.433409419318, Press = 0.511598968611486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15326.958   -15326.958   -15468.608   -15468.608    274.03067    274.03067    74978.581    74978.581   -790.94281   -790.94281 
   19000   -15331.976   -15331.976   -15471.525   -15471.525    269.96652    269.96652    74866.051    74866.051   -45.229351   -45.229351 
Loop time of 30.9703 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.790 ns/day, 8.603 hours/ns, 32.289 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.669     | 30.669     | 30.669     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039286   | 0.039286   | 0.039286   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24268    | 0.24268    | 0.24268    |   0.0 |  0.78
Other   |            | 0.0197     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266832 ave 266832 max 266832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266832
Ave neighs/atom = 66.708
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 = 273.46264401549, Press = -2.35072249612856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15331.976   -15331.976   -15471.525   -15471.525    269.96652    269.96652    74866.051    74866.051   -45.229351   -45.229351 
   20000   -15330.329   -15330.329   -15469.179   -15469.179    268.61446    268.61446    74853.227    74853.227    254.67053    254.67053 
Loop time of 31.4121 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.751 ns/day, 8.726 hours/ns, 31.835 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.899     | 30.899     | 30.899     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079462   | 0.079462   | 0.079462   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41352    | 0.41352    | 0.41352    |   0.0 |  1.32
Other   |            | 0.01989    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5886 ave 5886 max 5886 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267067 ave 267067 max 267067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267067
Ave neighs/atom = 66.7668
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 = 273.456107176632, Press = -1.20572145052676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15330.329   -15330.329   -15469.179   -15469.179    268.61446    268.61446    74853.227    74853.227    254.67053    254.67053 
   21000    -15330.97    -15330.97   -15470.627   -15470.627    270.17579    270.17579    74879.806    74879.806   -188.83362   -188.83362 
Loop time of 29.3037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.140 hours/ns, 34.125 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.902     | 28.902     | 28.902     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059631   | 0.059631   | 0.059631   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30252    | 0.30252    | 0.30252    |   0.0 |  1.03
Other   |            | 0.03959    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5876 ave 5876 max 5876 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266947 ave 266947 max 266947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266947
Ave neighs/atom = 66.7368
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 = 273.457729095891, Press = -0.176271078445242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -15330.97    -15330.97   -15470.627   -15470.627    270.17579    270.17579    74879.806    74879.806   -188.83362   -188.83362 
   22000   -15328.811   -15328.811    -15469.48    -15469.48    272.13296    272.13296    74854.045    74854.045    260.65713    260.65713 
Loop time of 28.8711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.993 ns/day, 8.020 hours/ns, 34.637 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.513     | 28.513     | 28.513     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038773   | 0.038773   | 0.038773   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29963    | 0.29963    | 0.29963    |   0.0 |  1.04
Other   |            | 0.01923    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267042 ave 267042 max 267042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267042
Ave neighs/atom = 66.7605
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 = 273.413939680433, Press = -1.21715239700899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15328.811   -15328.811    -15469.48    -15469.48    272.13296    272.13296    74854.045    74854.045    260.65713    260.65713 
   23000   -15324.744   -15324.744   -15468.763   -15468.763    278.61419    278.61419    74883.572    74883.572    149.17024    149.17024 
Loop time of 31.2059 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.884     | 30.884     | 30.884     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079616   | 0.079616   | 0.079616   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2222     | 0.2222     | 0.2222     |   0.0 |  0.71
Other   |            | 0.01964    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5877 ave 5877 max 5877 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267050 ave 267050 max 267050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267050
Ave neighs/atom = 66.7625
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 = 273.433720356513, Press = -0.585315719719136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15324.744   -15324.744   -15468.763   -15468.763    278.61419    278.61419    74883.572    74883.572    149.17024    149.17024 
   24000   -15328.569   -15328.569   -15473.839   -15473.839    281.03436    281.03436     74771.95     74771.95    864.24662    864.24662 
Loop time of 27.5628 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.656 hours/ns, 36.281 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.16      | 27.16      | 27.16      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13932    | 0.13932    | 0.13932    |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24387    | 0.24387    | 0.24387    |   0.0 |  0.88
Other   |            | 0.01966    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266851 ave 266851 max 266851 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266851
Ave neighs/atom = 66.7127
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 = 273.455985094567, Press = -1.0222227227613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15328.569   -15328.569   -15473.839   -15473.839    281.03436    281.03436     74771.95     74771.95    864.24662    864.24662 
   25000   -15330.303   -15330.303   -15468.798   -15468.798    267.92802    267.92802    74862.773    74862.773    211.13246    211.13246 
Loop time of 26.9529 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.206 ns/day, 7.487 hours/ns, 37.102 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.573     | 26.573     | 26.573     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039642   | 0.039642   | 0.039642   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28115    | 0.28115    | 0.28115    |   0.0 |  1.04
Other   |            | 0.0593     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5886 ave 5886 max 5886 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    267133 ave 267133 max 267133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 267133
Ave neighs/atom = 66.7832
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 = 273.387156879675, Press = -0.0792532904330307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15330.303   -15330.303   -15468.798   -15468.798    267.92802    267.92802    74862.773    74862.773    211.13246    211.13246 
   26000   -15333.477   -15333.477   -15470.636   -15470.636     265.3424     265.3424    74867.372    74867.372    24.131949    24.131949 
Loop time of 34.8811 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.477 ns/day, 9.689 hours/ns, 28.669 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.378     | 34.378     | 34.378     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039467   | 0.039467   | 0.039467   |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42396    | 0.42396    | 0.42396    |   0.0 |  1.22
Other   |            | 0.03943    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266953 ave 266953 max 266953 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266953
Ave neighs/atom = 66.7382
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
74875.7885790205

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0