# 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 = 0.0204849 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 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 = 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   -15447.917   -15447.917   -15609.788   -15609.788       313.15       313.15    73142.118    73142.118    2363.8302    2363.8302 
    1000   -15273.031   -15273.031   -15437.004   -15437.004    317.21599    317.21599    75324.521    75324.521   -869.49857   -869.49857 
Loop time of 25.5096 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.387 ns/day, 7.086 hours/ns, 39.201 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.186     | 25.186     | 25.186     |   0.0 | 98.73
Neigh   | 0.007267   | 0.007267   | 0.007267   |   0.0 |  0.03
Comm    | 0.059352   | 0.059352   | 0.059352   |   0.0 |  0.23
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.23701    | 0.23701    | 0.23701    |   0.0 |  0.93
Other   |            | 0.01942    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266208 ave 266208 max 266208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266208
Ave neighs/atom = 66.552
Neighbor list builds = 1
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   -15273.031   -15273.031   -15437.004   -15437.004    317.21599    317.21599    75324.521    75324.521   -869.49857   -869.49857 
    2000   -15295.088   -15295.088   -15455.073   -15455.073    309.50109    309.50109    75160.248    75160.248   -938.56173   -938.56173 
Loop time of 24.9121 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.468 ns/day, 6.920 hours/ns, 40.141 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.557     | 24.557     | 24.557     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058796   | 0.058796   | 0.058796   |   0.0 |  0.24
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.25659    | 0.25659    | 0.25659    |   0.0 |  1.03
Other   |            | 0.03953    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5894 ave 5894 max 5894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265092 ave 265092 max 265092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265092
Ave neighs/atom = 66.273
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   -15295.088   -15295.088   -15455.073   -15455.073    309.50109    309.50109    75160.248    75160.248   -938.56173   -938.56173 
    3000   -15278.083   -15278.083   -15444.702   -15444.702    322.33738    322.33738    75230.466    75230.466   -618.73444   -618.73444 
Loop time of 26.5391 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.256 ns/day, 7.372 hours/ns, 37.680 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.083     | 26.083     | 26.083     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059101   | 0.059101   | 0.059101   |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35767    | 0.35767    | 0.35767    |   0.0 |  1.35
Other   |            | 0.0396     |            |       |  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:    265992 ave 265992 max 265992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265992
Ave neighs/atom = 66.498
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   -15278.083   -15278.083   -15444.702   -15444.702    322.33738    322.33738    75230.466    75230.466   -618.73444   -618.73444 
    4000   -15292.528   -15292.528   -15451.679   -15451.679    307.88917    307.88917    75163.049    75163.049   -655.57869   -655.57869 
Loop time of 28.4174 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.894 hours/ns, 35.190 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.943     | 27.943     | 27.943     |   0.0 | 98.33
Neigh   | 0.027806   | 0.027806   | 0.027806   |   0.0 |  0.10
Comm    | 0.079338   | 0.079338   | 0.079338   |   0.0 |  0.28
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3273     | 0.3273     | 0.3273     |   0.0 |  1.15
Other   |            | 0.03971    |            |       |  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:    266087 ave 266087 max 266087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266087
Ave neighs/atom = 66.5217
Neighbor list builds = 1
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   -15292.528   -15292.528   -15451.679   -15451.679    307.88917    307.88917    75163.049    75163.049   -655.57869   -655.57869 
    5000   -15284.007   -15284.007   -15445.293   -15445.293    312.01849    312.01849    75155.258    75155.258   -21.830821   -21.830821 
Loop time of 26.9799 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.494 hours/ns, 37.065 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.54      | 26.54      | 26.54      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091419   | 0.091419   | 0.091419   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32854    | 0.32854    | 0.32854    |   0.0 |  1.22
Other   |            | 0.0198     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5885 ave 5885 max 5885 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265943 ave 265943 max 265943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265943
Ave neighs/atom = 66.4857
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 = 313.616893289562, Press = 263.31657507338
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   -15284.007   -15284.007   -15445.293   -15445.293    312.01849    312.01849    75155.258    75155.258   -21.830821   -21.830821 
    6000   -15281.984   -15281.984   -15447.348   -15447.348    319.90802    319.90802    75243.089    75243.089   -808.45976   -808.45976 
Loop time of 26.1407 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.305 ns/day, 7.261 hours/ns, 38.255 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.86      | 25.86      | 25.86      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059471   | 0.059471   | 0.059471   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20184    | 0.20184    | 0.20184    |   0.0 |  0.77
Other   |            | 0.01972    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5894 ave 5894 max 5894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265759 ave 265759 max 265759 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265759
Ave neighs/atom = 66.4398
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 = 313.904946273147, Press = 22.5282396252661
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   -15281.984   -15281.984   -15447.348   -15447.348    319.90802    319.90802    75243.089    75243.089   -808.45976   -808.45976 
    7000   -15288.902   -15288.902   -15453.035   -15453.035     317.5265     317.5265    75016.031    75016.031    638.28482    638.28482 
Loop time of 30.5027 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.833 ns/day, 8.473 hours/ns, 32.784 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.172     | 30.172     | 30.172     |   0.0 | 98.92
Neigh   | 0.0077631  | 0.0077631  | 0.0077631  |   0.0 |  0.03
Comm    | 0.060597   | 0.060597   | 0.060597   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22234    | 0.22234    | 0.22234    |   0.0 |  0.73
Other   |            | 0.03961    |            |       |  0.13

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:    266067 ave 266067 max 266067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266067
Ave neighs/atom = 66.5168
Neighbor list builds = 1
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 = 313.33566062793, Press = -1.56711526607596
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   -15288.902   -15288.902   -15453.035   -15453.035     317.5265     317.5265    75016.031    75016.031    638.28482    638.28482 
    8000   -15283.927   -15283.927   -15447.278   -15447.278     316.0133     316.0133    75127.187    75127.187    131.49664    131.49664 
Loop time of 25.9471 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.330 ns/day, 7.208 hours/ns, 38.540 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    | 25.567     | 25.567     | 25.567     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078658   | 0.078658   | 0.078658   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28201    | 0.28201    | 0.28201    |   0.0 |  1.09
Other   |            | 0.01941    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5878 ave 5878 max 5878 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266325 ave 266325 max 266325 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266325
Ave neighs/atom = 66.5812
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 = 313.221779707382, Press = 1.0519059467472
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   -15283.927   -15283.927   -15447.278   -15447.278     316.0133     316.0133    75127.187    75127.187    131.49664    131.49664 
    9000    -15282.01    -15282.01   -15446.755   -15446.755    318.71034    318.71034    75175.336    75175.336   -380.92594   -380.92594 
Loop time of 24.6295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.508 ns/day, 6.842 hours/ns, 40.602 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.35      | 24.35      | 24.35      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05875    | 0.05875    | 0.05875    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20103    | 0.20103    | 0.20103    |   0.0 |  0.82
Other   |            | 0.01948    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5873 ave 5873 max 5873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265952 ave 265952 max 265952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265952
Ave neighs/atom = 66.488
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 = 313.211404560376, Press = 5.52864319559235
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    -15282.01    -15282.01   -15446.755   -15446.755    318.71034    318.71034    75175.336    75175.336   -380.92594   -380.92594 
   10000   -15290.146   -15290.146   -15452.637   -15452.637    314.34989    314.34989    75058.962    75058.962    66.951176    66.951176 
Loop time of 24.5634 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.517 ns/day, 6.823 hours/ns, 40.711 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.14      | 24.14      | 24.14      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079186   | 0.079186   | 0.079186   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30491    | 0.30491    | 0.30491    |   0.0 |  1.24
Other   |            | 0.03963    |            |       |  0.16

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:    265693 ave 265693 max 265693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265693
Ave neighs/atom = 66.4232
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 = 313.229720426545, Press = 7.82223182071997
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   -15290.146   -15290.146   -15452.637   -15452.637    314.34989    314.34989    75058.962    75058.962    66.951176    66.951176 
   11000   -15287.413   -15287.413   -15449.579   -15449.579    313.72244    313.72244    75033.831    75033.831    854.13963    854.13963 
Loop time of 24.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.495 ns/day, 6.867 hours/ns, 40.451 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.359     | 24.359     | 24.359     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038845   | 0.038845   | 0.038845   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30313    | 0.30313    | 0.30313    |   0.0 |  1.23
Other   |            | 0.01968    |            |       |  0.08

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:    266149 ave 266149 max 266149 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266149
Ave neighs/atom = 66.5373
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 = 313.227202952012, Press = 2.35030783268092
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   -15287.413   -15287.413   -15449.579   -15449.579    313.72244    313.72244    75033.831    75033.831    854.13963    854.13963 
   12000   -15290.422   -15290.422   -15447.979   -15447.979    304.80404    304.80404    75074.691    75074.691    606.58968    606.58968 
Loop time of 28.3871 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.044 ns/day, 7.885 hours/ns, 35.227 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.026     | 28.026     | 28.026     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078908   | 0.078908   | 0.078908   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24247    | 0.24247    | 0.24247    |   0.0 |  0.85
Other   |            | 0.03962    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5894 ave 5894 max 5894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266117 ave 266117 max 266117 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266117
Ave neighs/atom = 66.5293
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 = 313.22894265933, Press = 2.01703419935365
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   -15290.422   -15290.422   -15447.979   -15447.979    304.80404    304.80404    75074.691    75074.691    606.58968    606.58968 
   13000   -15286.465   -15286.465   -15450.363   -15450.363    317.07247    317.07247    74960.483    74960.483    1633.6456    1633.6456 
Loop time of 25.9554 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.329 ns/day, 7.210 hours/ns, 38.528 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.697     | 25.697     | 25.697     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038769   | 0.038769   | 0.038769   |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20031    | 0.20031    | 0.20031    |   0.0 |  0.77
Other   |            | 0.01948    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5898 ave 5898 max 5898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265946 ave 265946 max 265946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265946
Ave neighs/atom = 66.4865
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 = 313.370870893384, Press = 1.19285018935965
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   -15286.465   -15286.465   -15450.363   -15450.363    317.07247    317.07247    74960.483    74960.483    1633.6456    1633.6456 
   14000   -15288.857   -15288.857   -15448.507   -15448.507     308.8548     308.8548    75079.688    75079.688    481.85544    481.85544 
Loop time of 29.7031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.909 ns/day, 8.251 hours/ns, 33.667 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.375     | 29.375     | 29.375     |   0.0 | 98.89
Neigh   | 0.0074689  | 0.0074689  | 0.0074689  |   0.0 |  0.03
Comm    | 0.059368   | 0.059368   | 0.059368   |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24182    | 0.24182    | 0.24182    |   0.0 |  0.81
Other   |            | 0.01964    |            |       |  0.07

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:    265864 ave 265864 max 265864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265864
Ave neighs/atom = 66.466
Neighbor list builds = 1
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 = 313.322930632189, Press = -1.3787768169094
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   -15288.857   -15288.857   -15448.507   -15448.507     308.8548     308.8548    75079.688    75079.688    481.85544    481.85544 
   15000   -15294.617   -15294.617   -15452.833   -15452.833    306.07996    306.07996    75065.665    75065.665    141.65393    141.65393 
Loop time of 23.5414 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.670 ns/day, 6.539 hours/ns, 42.478 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.22      | 23.22      | 23.22      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079268   | 0.079268   | 0.079268   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20279    | 0.20279    | 0.20279    |   0.0 |  0.86
Other   |            | 0.03958    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5887 ave 5887 max 5887 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266060 ave 266060 max 266060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266060
Ave neighs/atom = 66.515
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 = 313.19774148759, Press = 1.31225048908805
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   -15294.617   -15294.617   -15452.833   -15452.833    306.07996    306.07996    75065.665    75065.665    141.65393    141.65393 
   16000   -15284.148   -15284.148   -15446.204   -15446.204    313.50841    313.50841    75088.134    75088.134    796.80631    796.80631 
Loop time of 23.2444 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.717 ns/day, 6.457 hours/ns, 43.021 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.944     | 22.944     | 22.944     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059005   | 0.059005   | 0.059005   |   0.0 |  0.25
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.22209    | 0.22209    | 0.22209    |   0.0 |  0.96
Other   |            | 0.01943    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266217 ave 266217 max 266217 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266217
Ave neighs/atom = 66.5542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.151507527811, Press = 2.3365761794318
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   -15284.148   -15284.148   -15446.204   -15446.204    313.50841    313.50841    75088.134    75088.134    796.80631    796.80631 
   17000   -15284.589   -15284.589   -15447.234   -15447.234    314.64656    314.64656    75084.409    75084.409    525.80098    525.80098 
Loop time of 23.3882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.694 ns/day, 6.497 hours/ns, 42.757 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.032     | 23.032     | 23.032     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03852    | 0.03852    | 0.03852    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23863    | 0.23863    | 0.23863    |   0.0 |  1.02
Other   |            | 0.07945    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5909 ave 5909 max 5909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266052 ave 266052 max 266052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266052
Ave neighs/atom = 66.513
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 = 313.230399043593, Press = 1.61661956751927
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   -15284.589   -15284.589   -15447.234   -15447.234    314.64656    314.64656    75084.409    75084.409    525.80098    525.80098 
   18000   -15295.505   -15295.505   -15453.685   -15453.685     306.0113     306.0113    75006.112    75006.112    620.00904    620.00904 
Loop time of 30.0624 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.874 ns/day, 8.351 hours/ns, 33.264 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.773     | 29.773     | 29.773     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039058   | 0.039058   | 0.039058   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23073    | 0.23073    | 0.23073    |   0.0 |  0.77
Other   |            | 0.01931    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5881 ave 5881 max 5881 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265979 ave 265979 max 265979 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265979
Ave neighs/atom = 66.4947
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 = 313.159115753363, Press = -1.59063188215002
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   -15295.505   -15295.505   -15453.685   -15453.685     306.0113     306.0113    75006.112    75006.112    620.00904    620.00904 
   19000   -15292.697   -15292.697   -15453.501   -15453.501    311.08652    311.08652    75092.665    75092.665   -77.211148   -77.211148 
Loop time of 32.0889 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.693 ns/day, 8.914 hours/ns, 31.163 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.607     | 31.607     | 31.607     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099627   | 0.099627   | 0.099627   |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36299    | 0.36299    | 0.36299    |   0.0 |  1.13
Other   |            | 0.01965    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5894 ave 5894 max 5894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266245 ave 266245 max 266245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266245
Ave neighs/atom = 66.5613
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 = 313.069720318867, Press = 0.365294209054167
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   -15292.697   -15292.697   -15453.501   -15453.501    311.08652    311.08652    75092.665    75092.665   -77.211148   -77.211148 
   20000   -15287.831   -15287.831   -15448.405   -15448.405    310.64067    310.64067    75206.005    75206.005   -866.73531   -866.73531 
Loop time of 31.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.751 ns/day, 8.724 hours/ns, 31.841 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.064     | 31.064     | 31.064     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079139   | 0.079139   | 0.079139   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24301    | 0.24301    | 0.24301    |   0.0 |  0.77
Other   |            | 0.01938    |            |       |  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:    266236 ave 266236 max 266236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266236
Ave neighs/atom = 66.559
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
75126.9744490693

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0