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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.43055 5.43055 5.43055
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3055 54.3055 54.3055)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000833988 secs

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

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_622320990752_000-files/b'Si_1.meam.spline' Si
Reading potential file ./SM_622320990752_000-files/b'Si_1.meam.spline' with DATE: 2012-02-01
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 5.692 | 5.692 | 5.692 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36530.578   -36530.578    -36854.36    -36854.36       313.15       313.15    160151.28    160151.28    2159.4321    2159.4321 
    1000   -36161.786   -36161.786   -36485.233   -36485.233    312.82654    312.82654    158487.35    158487.35    384.67539    384.67539 
Loop time of 194.321 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.978 hours/ns, 5.146 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.46     | 193.46     | 193.46     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11481    | 0.11481    | 0.11481    |   0.0 |  0.06
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.66647    | 0.66647    | 0.66647    |   0.0 |  0.34
Other   |            | 0.0793     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    184000 ave 184000 max 184000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36161.786   -36161.786   -36485.233   -36485.233    312.82654    312.82654    158487.35    158487.35    384.67539    384.67539 
    2000   -36198.066   -36198.066   -36520.791   -36520.791    312.12719    312.12719    158705.55    158705.55    177.52487    177.52487 
Loop time of 186.312 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.753 hours/ns, 5.367 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.55     | 185.55     | 185.55     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05411    | 0.05411    | 0.05411    |   0.0 |  0.03
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.64954    | 0.64954    | 0.64954    |   0.0 |  0.35
Other   |            | 0.06074    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194377 ave 194377 max 194377 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388754 ave 388754 max 388754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388754
Ave neighs/atom = 48.5943
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36198.066   -36198.066   -36520.791   -36520.791    312.12719    312.12719    158705.55    158705.55    177.52487    177.52487 
    3000   -36172.554   -36172.554    -36497.42    -36497.42    314.19769    314.19769    158635.86    158635.86    -564.1114    -564.1114 
Loop time of 186.661 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.850 hours/ns, 5.357 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.77     | 185.77     | 185.77     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13546    | 0.13546    | 0.13546    |   0.0 |  0.07
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.69032    | 0.69032    | 0.69032    |   0.0 |  0.37
Other   |            | 0.06129    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    192814 ave 192814 max 192814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  385628 ave 385628 max 385628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 385628
Ave neighs/atom = 48.2035
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36172.554   -36172.554    -36497.42    -36497.42    314.19769    314.19769    158635.86    158635.86    -564.1114    -564.1114 
    4000   -36194.271   -36194.271   -36510.751   -36510.751    306.08782    306.08782    158617.15    158617.15    7.4093651    7.4093651 
Loop time of 186.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.800 hours/ns, 5.363 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.73     | 185.73     | 185.73     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096073   | 0.096073   | 0.096073   |   0.0 |  0.05
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.56957    | 0.56957    | 0.56957    |   0.0 |  0.31
Other   |            | 0.0802     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194020 ave 194020 max 194020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388040 ave 388040 max 388040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388040
Ave neighs/atom = 48.505
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) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36194.271   -36194.271   -36510.751   -36510.751    306.08782    306.08782    158617.15    158617.15    7.4093651    7.4093651 
    5000   -36175.008   -36175.008   -36507.201   -36507.201    321.28491    321.28491    158616.86    158616.86   -21.825777   -21.825777 
Loop time of 184.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.328 hours/ns, 5.412 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.12     | 184.12     | 184.12     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074873   | 0.074873   | 0.074873   |   0.0 |  0.04
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.53021    | 0.53021    | 0.53021    |   0.0 |  0.29
Other   |            | 0.05953    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193580 ave 193580 max 193580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387160 ave 387160 max 387160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387160
Ave neighs/atom = 48.395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.244507330298, Press = 208.772664840513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36175.008   -36175.008   -36507.201   -36507.201    321.28491    321.28491    158616.86    158616.86   -21.825777   -21.825777 
    6000       -36192       -36192    -36507.84    -36507.84    305.46883    305.46883    158527.16    158527.16    330.32482    330.32482 
Loop time of 155.575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.555 ns/day, 43.215 hours/ns, 6.428 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.79     | 154.79     | 154.79     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10421    | 0.10421    | 0.10421    |   0.0 |  0.07
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.63635    | 0.63635    | 0.63635    |   0.0 |  0.41
Other   |            | 0.04003    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193827 ave 193827 max 193827 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387654 ave 387654 max 387654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387654
Ave neighs/atom = 48.4567
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 = 313.403854649763, Press = 12.0541968467428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000       -36192       -36192    -36507.84    -36507.84    305.46883    305.46883    158527.16    158527.16    330.32482    330.32482 
    7000   -36177.123   -36177.123    -36503.78    -36503.78    315.93028    315.93028    158523.42    158523.42    244.47348    244.47348 
Loop time of 158.413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.545 ns/day, 44.004 hours/ns, 6.313 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.7      | 157.7      | 157.7      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094826   | 0.094826   | 0.094826   |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.53753    | 0.53753    | 0.53753    |   0.0 |  0.34
Other   |            | 0.07972    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193903 ave 193903 max 193903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387806 ave 387806 max 387806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387806
Ave neighs/atom = 48.4757
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 = 313.390291609457, Press = 8.87376886277889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36177.123   -36177.123    -36503.78    -36503.78    315.93028    315.93028    158523.42    158523.42    244.47348    244.47348 
    8000   -36189.552   -36189.552   -36508.644   -36508.644    308.61354    308.61354     158511.5     158511.5    500.92863    500.92863 
Loop time of 139.534 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.759 hours/ns, 7.167 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.99     | 138.99     | 138.99     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053438   | 0.053438   | 0.053438   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.41429    | 0.41429    | 0.41429    |   0.0 |  0.30
Other   |            | 0.07975    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194333 ave 194333 max 194333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388666 ave 388666 max 388666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388666
Ave neighs/atom = 48.5832
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 = 313.204480486712, Press = 20.546237395018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36189.552   -36189.552   -36508.644   -36508.644    308.61354    308.61354     158511.5     158511.5    500.92863    500.92863 
    9000   -36178.289   -36178.289   -36503.749   -36503.749    314.77273    314.77273    158674.65    158674.65   -616.99092   -616.99092 
Loop time of 137.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.631 ns/day, 38.057 hours/ns, 7.299 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.32     | 136.32     | 136.32     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10437    | 0.10437    | 0.10437    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51762    | 0.51762    | 0.51762    |   0.0 |  0.38
Other   |            | 0.06003    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193861 ave 193861 max 193861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387722 ave 387722 max 387722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387722
Ave neighs/atom = 48.4652
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 = 313.278079849696, Press = 4.15607886278884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36178.289   -36178.289   -36503.749   -36503.749    314.77273    314.77273    158674.65    158674.65   -616.99092   -616.99092 
   10000   -36188.602   -36188.602   -36508.667   -36508.667    309.55457    309.55457    158645.75    158645.75   -415.31465   -415.31465 
Loop time of 141.593 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.610 ns/day, 39.331 hours/ns, 7.063 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.86     | 140.86     | 140.86     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11417    | 0.11417    | 0.11417    |   0.0 |  0.08
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.53811    | 0.53811    | 0.53811    |   0.0 |  0.38
Other   |            | 0.08074    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193893 ave 193893 max 193893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387786 ave 387786 max 387786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387786
Ave neighs/atom = 48.4733
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 = 313.193823702663, Press = 3.40358994140125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36188.602   -36188.602   -36508.667   -36508.667    309.55457    309.55457    158645.75    158645.75   -415.31465   -415.31465 
   11000    -36179.71    -36179.71   -36506.943   -36506.943    316.48847    316.48847     158563.6     158563.6    3.7759167    3.7759167 
Loop time of 139.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.852 hours/ns, 7.150 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    | 139.34     | 139.34     | 139.34     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054042   | 0.054042   | 0.054042   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43535    | 0.43535    | 0.43535    |   0.0 |  0.31
Other   |            | 0.04015    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193717 ave 193717 max 193717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387434 ave 387434 max 387434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387434
Ave neighs/atom = 48.4293
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 = 313.322619066542, Press = 2.71707379088478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -36179.71    -36179.71   -36506.943   -36506.943    316.48847    316.48847     158563.6     158563.6    3.7759167    3.7759167 
   12000   -36187.813   -36187.813   -36506.329   -36506.329    308.05617    308.05617    158623.73    158623.73   -204.32133   -204.32133 
Loop time of 151.259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.571 ns/day, 42.016 hours/ns, 6.611 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    | 150.59     | 150.59     | 150.59     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064583   | 0.064583   | 0.064583   |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54018    | 0.54018    | 0.54018    |   0.0 |  0.36
Other   |            | 0.06052    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194155 ave 194155 max 194155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388310 ave 388310 max 388310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388310
Ave neighs/atom = 48.5388
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 = 313.242167877773, Press = 1.01442403728561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36187.813   -36187.813   -36506.329   -36506.329    308.05617    308.05617    158623.73    158623.73   -204.32133   -204.32133 
   13000   -36187.381   -36187.381    -36508.79    -36508.79    310.85463    310.85463    158597.14    158597.14    70.121786    70.121786 
Loop time of 174.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.524 hours/ns, 5.725 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.94     | 173.94     | 173.94     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097376   | 0.097376   | 0.097376   |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.60343    | 0.60343    | 0.60343    |   0.0 |  0.35
Other   |            | 0.04184    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193944 ave 193944 max 193944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387888 ave 387888 max 387888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387888
Ave neighs/atom = 48.486
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 = 313.244858186533, Press = 2.6439412060691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36187.381   -36187.381    -36508.79    -36508.79    310.85463    310.85463    158597.14    158597.14    70.121786    70.121786 
   14000   -36178.396   -36178.396   -36505.425   -36505.425    316.29009    316.29009    158740.12    158740.12   -627.59837   -627.59837 
Loop time of 174.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.496 ns/day, 48.349 hours/ns, 5.745 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.15     | 173.15     | 173.15     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11526    | 0.11526    | 0.11526    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.73241    | 0.73241    | 0.73241    |   0.0 |  0.42
Other   |            | 0.06061    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193653 ave 193653 max 193653 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387306 ave 387306 max 387306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387306
Ave neighs/atom = 48.4132
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 = 313.237334169997, Press = 1.08161128343203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36178.396   -36178.396   -36505.425   -36505.425    316.29009    316.29009    158740.12    158740.12   -627.59837   -627.59837 
   15000   -36186.784   -36186.784   -36508.914   -36508.914    311.55239    311.55239    158576.16    158576.16    187.06371    187.06371 
Loop time of 170.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.507 ns/day, 47.316 hours/ns, 5.871 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.5      | 169.5      | 169.5      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15645    | 0.15645    | 0.15645    |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57822    | 0.57822    | 0.57822    |   0.0 |  0.34
Other   |            | 0.103      |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193495 ave 193495 max 193495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  386990 ave 386990 max 386990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386990
Ave neighs/atom = 48.3738
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 = 313.329071001518, Press = -2.93542274869021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36186.784   -36186.784   -36508.914   -36508.914    311.55239    311.55239    158576.16    158576.16    187.06371    187.06371 
   16000   -36173.701   -36173.701   -36502.625   -36502.625    318.12352    318.12352    158493.56    158493.56    626.58373    626.58373 
Loop time of 151.842 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.569 ns/day, 42.178 hours/ns, 6.586 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.13     | 151.13     | 151.13     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13653    | 0.13653    | 0.13653    |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51368    | 0.51368    | 0.51368    |   0.0 |  0.34
Other   |            | 0.06123    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193746 ave 193746 max 193746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387492 ave 387492 max 387492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387492
Ave neighs/atom = 48.4365
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 = 313.380831335721, Press = -0.491698711975616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36173.701   -36173.701   -36502.625   -36502.625    318.12352    318.12352    158493.56    158493.56    626.58373    626.58373 
   17000   -36187.408   -36187.408   -36509.598   -36509.598    311.60995    311.60995    158563.92    158563.92    239.50179    239.50179 
Loop time of 139.697 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.805 hours/ns, 7.158 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    | 139.06     | 139.06     | 139.06     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093025   | 0.093025   | 0.093025   |   0.0 |  0.07
Output  | 0.022445   | 0.022445   | 0.022445   |   0.0 |  0.02
Modify  | 0.44047    | 0.44047    | 0.44047    |   0.0 |  0.32
Other   |            | 0.08001    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193896 ave 193896 max 193896 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387792 ave 387792 max 387792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387792
Ave neighs/atom = 48.474
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 = 313.428578883736, Press = -0.0942430514202459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36187.408   -36187.408   -36509.598   -36509.598    311.60995    311.60995    158563.92    158563.92    239.50179    239.50179 
   18000   -36181.281   -36181.281   -36506.706   -36506.706    314.73899    314.73899     158419.3     158419.3    857.99954    857.99954 
Loop time of 165.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.056 hours/ns, 6.031 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.07     | 165.07     | 165.07     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11039    | 0.11039    | 0.11039    |   0.0 |  0.07
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.58173    | 0.58173    | 0.58173    |   0.0 |  0.35
Other   |            | 0.03701    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6728 ave 6728 max 6728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193776 ave 193776 max 193776 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387552 ave 387552 max 387552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387552
Ave neighs/atom = 48.444
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 = 313.481181632582, Press = -0.20476691798494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36181.281   -36181.281   -36506.706   -36506.706    314.73899    314.73899     158419.3     158419.3    857.99954    857.99954 
   19000   -36189.977   -36189.977   -36510.665   -36510.665    310.15719    310.15719    158430.03    158430.03    901.75855    901.75855 
Loop time of 163.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.528 ns/day, 45.435 hours/ns, 6.114 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.99     | 162.99     | 162.99     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069873   | 0.069873   | 0.069873   |   0.0 |  0.04
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46417    | 0.46417    | 0.46417    |   0.0 |  0.28
Other   |            | 0.037      |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194217 ave 194217 max 194217 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388434 ave 388434 max 388434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388434
Ave neighs/atom = 48.5543
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 = 313.503520943664, Press = 0.0498208867487628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36189.977   -36189.977   -36510.665   -36510.665    310.15719    310.15719    158430.03    158430.03    901.75855    901.75855 
   20000   -36185.132   -36185.132   -36509.756   -36509.756    313.96502    313.96502     158467.1     158467.1    682.44664    682.44664 
Loop time of 167.173 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.437 hours/ns, 5.982 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    | 166.59     | 166.59     | 166.59     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089783   | 0.089783   | 0.089783   |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.45854    | 0.45854    | 0.45854    |   0.0 |  0.27
Other   |            | 0.03604    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194033 ave 194033 max 194033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388066 ave 388066 max 388066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388066
Ave neighs/atom = 48.5082
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 = 313.428731974098, Press = 0.104978591029931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36185.132   -36185.132   -36509.756   -36509.756    313.96502    313.96502     158467.1     158467.1    682.44664    682.44664 
   21000   -36188.767   -36188.767   -36512.703   -36512.703    313.29849    313.29849    158607.64    158607.64    178.70611    178.70611 
Loop time of 166.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.178 hours/ns, 6.015 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.43     | 165.43     | 165.43     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12988    | 0.12988    | 0.12988    |   0.0 |  0.08
Output  | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 |   0.0 |  0.00
Modify  | 0.60746    | 0.60746    | 0.60746    |   0.0 |  0.37
Other   |            | 0.07716    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194111 ave 194111 max 194111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388222 ave 388222 max 388222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388222
Ave neighs/atom = 48.5277
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 = 313.385330640027, Press = 0.521058009839754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36188.767   -36188.767   -36512.703   -36512.703    313.29849    313.29849    158607.64    158607.64    178.70611    178.70611 
   22000   -36178.687   -36178.687   -36507.585   -36507.585    318.09784    318.09784    158591.52    158591.52   -145.41315   -145.41315 
Loop time of 170.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.506 ns/day, 47.405 hours/ns, 5.860 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.03     | 170.03     | 170.03     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069495   | 0.069495   | 0.069495   |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.52137    | 0.52137    | 0.52137    |   0.0 |  0.31
Other   |            | 0.03697    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193652 ave 193652 max 193652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387304 ave 387304 max 387304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387304
Ave neighs/atom = 48.413
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 = 313.43386303109, Press = 1.04381715268883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36178.687   -36178.687   -36507.585   -36507.585    318.09784    318.09784    158591.52    158591.52   -145.41315   -145.41315 
   23000   -36189.537   -36189.537   -36511.993   -36511.993    311.86761    311.86761    158540.69    158540.69    145.60041    145.60041 
Loop time of 185.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.420 hours/ns, 5.402 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.27     | 184.27     | 184.27     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10938    | 0.10938    | 0.10938    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68112    | 0.68112    | 0.68112    |   0.0 |  0.37
Other   |            | 0.05595    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194105 ave 194105 max 194105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388210 ave 388210 max 388210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388210
Ave neighs/atom = 48.5262
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 = 313.408828961516, Press = 0.848627646291297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36189.537   -36189.537   -36511.993   -36511.993    311.86761    311.86761    158540.69    158540.69    145.60041    145.60041 
   24000   -36185.862   -36185.862   -36507.092   -36507.092     310.6819     310.6819    158532.39    158532.39    59.849661    59.849661 
Loop time of 185.408 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.502 hours/ns, 5.394 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.55     | 184.55     | 184.55     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10975    | 0.10975    | 0.10975    |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.6547     | 0.6547     | 0.6547     |   0.0 |  0.35
Other   |            | 0.09652    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194070 ave 194070 max 194070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388140 ave 388140 max 388140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388140
Ave neighs/atom = 48.5175
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 = 313.419800366806, Press = 1.08261475995302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36185.862   -36185.862   -36507.092   -36507.092     310.6819     310.6819    158532.39    158532.39    59.849661    59.849661 
   25000   -36183.178   -36183.178   -36508.489   -36508.489    314.62889    314.62889    158602.53    158602.53   -215.05692   -215.05692 
Loop time of 185.307 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.474 hours/ns, 5.396 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.53     | 184.53     | 184.53     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62307    | 0.62307    | 0.62307    |   0.0 |  0.34
Other   |            | 0.05681    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194165 ave 194165 max 194165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388330 ave 388330 max 388330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388330
Ave neighs/atom = 48.5412
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 = 313.466585762345, Press = 0.0357389165571351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36183.178   -36183.178   -36508.489   -36508.489    314.62889    314.62889    158602.53    158602.53   -215.05692   -215.05692 
   26000   -36179.477   -36179.477   -36505.952   -36505.952    315.75454    315.75454    158634.84    158634.84   -196.85242   -196.85242 
Loop time of 179.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.482 ns/day, 49.836 hours/ns, 5.574 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.52     | 178.52     | 178.52     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13165    | 0.13165    | 0.13165    |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.70416    | 0.70416    | 0.70416    |   0.0 |  0.39
Other   |            | 0.05728    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6732 ave 6732 max 6732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193859 ave 193859 max 193859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387718 ave 387718 max 387718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387718
Ave neighs/atom = 48.4648
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 = 313.447661782885, Press = -0.260978056883406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36179.477   -36179.477   -36505.952   -36505.952    315.75454    315.75454    158634.84    158634.84   -196.85242   -196.85242 
   27000   -36189.684   -36189.684   -36513.636   -36513.636    313.31442    313.31442    158666.36    158666.36   -198.73352   -198.73352 
Loop time of 166.329 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.202 hours/ns, 6.012 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.58     | 165.58     | 165.58     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13003    | 0.13003    | 0.13003    |   0.0 |  0.08
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.57743    | 0.57743    | 0.57743    |   0.0 |  0.35
Other   |            | 0.03657    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193706 ave 193706 max 193706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387412 ave 387412 max 387412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387412
Ave neighs/atom = 48.4265
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 = 313.39405039994, Press = 2.05502128481072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36189.684   -36189.684   -36513.636   -36513.636    313.31442    313.31442    158666.36    158666.36   -198.73352   -198.73352 
   28000   -36180.331   -36180.331   -36507.415   -36507.415    316.34381    316.34381    158608.87    158608.87     -145.814     -145.814 
Loop time of 154.859 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.558 ns/day, 43.016 hours/ns, 6.457 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.27     | 154.27     | 154.27     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09091    | 0.09091    | 0.09091    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46422    | 0.46422    | 0.46422    |   0.0 |  0.30
Other   |            | 0.03739    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193325 ave 193325 max 193325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  386650 ave 386650 max 386650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386650
Ave neighs/atom = 48.3312
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 = 313.324800851413, Press = 0.850516587843285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36180.331   -36180.331   -36507.415   -36507.415    316.34381    316.34381    158608.87    158608.87     -145.814     -145.814 
   29000   -36184.351   -36184.351   -36506.224   -36506.224    311.30372    311.30372    158499.42    158499.42    239.20978    239.20978 
Loop time of 146.517 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.590 ns/day, 40.699 hours/ns, 6.825 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.74     | 145.74     | 145.74     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15167    | 0.15167    | 0.15167    |   0.0 |  0.10
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.52691    | 0.52691    | 0.52691    |   0.0 |  0.36
Other   |            | 0.09802    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6729 ave 6729 max 6729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193880 ave 193880 max 193880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387760 ave 387760 max 387760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387760
Ave neighs/atom = 48.47
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 = 313.301976975652, Press = 0.771475302110785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36184.351   -36184.351   -36506.224   -36506.224    311.30372    311.30372    158499.42    158499.42    239.20978    239.20978 
   30000   -36181.743   -36181.743   -36508.279   -36508.279    315.81433    315.81433    158601.53    158601.53    44.813723    44.813723 
Loop time of 137.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.626 ns/day, 38.316 hours/ns, 7.250 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.32     | 137.32     | 137.32     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071923   | 0.071923   | 0.071923   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48545    | 0.48545    | 0.48545    |   0.0 |  0.35
Other   |            | 0.05799    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194180 ave 194180 max 194180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388360 ave 388360 max 388360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388360
Ave neighs/atom = 48.545
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 = 313.299689352582, Press = 0.525122737530859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36181.743   -36181.743   -36508.279   -36508.279    315.81433    315.81433    158601.53    158601.53    44.813723    44.813723 
   31000    -36190.17    -36190.17    -36511.15    -36511.15    310.43932    310.43932    158717.56    158717.56   -601.12247   -601.12247 
Loop time of 129.415 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.668 ns/day, 35.949 hours/ns, 7.727 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.87     | 128.87     | 128.87     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073668   | 0.073668   | 0.073668   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43107    | 0.43107    | 0.43107    |   0.0 |  0.33
Other   |            | 0.039      |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193742 ave 193742 max 193742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387484 ave 387484 max 387484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387484
Ave neighs/atom = 48.4355
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 = 313.296019487863, Press = 1.4032267192413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -36190.17    -36190.17    -36511.15    -36511.15    310.43932    310.43932    158717.56    158717.56   -601.12247   -601.12247 
   32000   -36182.971   -36182.971   -36506.235   -36506.235    312.64869    312.64869    158721.76    158721.76   -983.49183   -983.49183 
Loop time of 131.198 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.659 ns/day, 36.444 hours/ns, 7.622 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.52     | 130.52     | 130.52     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.09
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.50852    | 0.50852    | 0.50852    |   0.0 |  0.39
Other   |            | 0.05904    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193531 ave 193531 max 193531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387062 ave 387062 max 387062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387062
Ave neighs/atom = 48.3828
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 = 313.257566846686, Press = 1.0509178049015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36182.971   -36182.971   -36506.235   -36506.235    312.64869    312.64869    158721.76    158721.76   -983.49183   -983.49183 
   33000   -36193.564   -36193.564   -36514.798   -36514.798    310.68604    310.68604    158600.07    158600.07    5.2128048    5.2128048 
Loop time of 130.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.662 ns/day, 36.228 hours/ns, 7.668 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.84     | 129.84     | 129.84     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07253    | 0.07253    | 0.07253    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43847    | 0.43847    | 0.43847    |   0.0 |  0.34
Other   |            | 0.0695     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193773 ave 193773 max 193773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387546 ave 387546 max 387546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387546
Ave neighs/atom = 48.4432
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 = 313.199183577467, Press = 0.794253306879067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36193.564   -36193.564   -36514.798   -36514.798    310.68604    310.68604    158600.07    158600.07    5.2128048    5.2128048 
   34000   -36182.254   -36182.254   -36509.796   -36509.796    316.78729    316.78729    158584.69    158584.69   -50.318904   -50.318904 
Loop time of 157.174 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.550 ns/day, 43.659 hours/ns, 6.362 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.5      | 156.5      | 156.5      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051449   | 0.051449   | 0.051449   |   0.0 |  0.03
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50668    | 0.50668    | 0.50668    |   0.0 |  0.32
Other   |            | 0.118      |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6726 ave 6726 max 6726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193619 ave 193619 max 193619 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387238 ave 387238 max 387238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387238
Ave neighs/atom = 48.4047
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 = 313.17770053617, Press = 0.326155013371608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36182.254   -36182.254   -36509.796   -36509.796    316.78729    316.78729    158584.69    158584.69   -50.318904   -50.318904 
   35000   -36189.697   -36189.697   -36513.774   -36513.774    313.43513    313.43513    158646.95    158646.95   -236.46065   -236.46065 
Loop time of 184.203 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.167 hours/ns, 5.429 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.25     | 183.25     | 183.25     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089967   | 0.089967   | 0.089967   |   0.0 |  0.05
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.811      | 0.811      | 0.811      |   0.0 |  0.44
Other   |            | 0.0561     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193825 ave 193825 max 193825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387650 ave 387650 max 387650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387650
Ave neighs/atom = 48.4562
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 = 313.15405185741, Press = 0.383407157326039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -36189.697   -36189.697   -36513.774   -36513.774    313.43513    313.43513    158646.95    158646.95   -236.46065   -236.46065 
   36000   -36180.349   -36180.349   -36503.471   -36503.471    312.51163    312.51163    158505.55    158505.55    187.15977    187.15977 
Loop time of 183.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.470 ns/day, 51.083 hours/ns, 5.438 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.1      | 183.1      | 183.1      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05014    | 0.05014    | 0.05014    |   0.0 |  0.03
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.69145    | 0.69145    | 0.69145    |   0.0 |  0.38
Other   |            | 0.05667    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193570 ave 193570 max 193570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387140 ave 387140 max 387140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387140
Ave neighs/atom = 48.3925
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 = 313.13824591122, Press = 0.20211803729642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -36180.349   -36180.349   -36503.471   -36503.471    312.51163    312.51163    158505.55    158505.55    187.15977    187.15977 
   37000   -36186.221   -36186.221   -36509.228   -36509.228    312.40127    312.40127    158675.68    158675.68   -254.79745   -254.79745 
Loop time of 178.334 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.484 ns/day, 49.537 hours/ns, 5.607 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    | 177.65     | 177.65     | 177.65     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090092   | 0.090092   | 0.090092   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54104    | 0.54104    | 0.54104    |   0.0 |  0.30
Other   |            | 0.05669    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6727 ave 6727 max 6727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    194184 ave 194184 max 194184 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  388368 ave 388368 max 388368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388368
Ave neighs/atom = 48.546
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 = 313.140321864649, Press = 0.513864422340251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -36186.221   -36186.221   -36509.228   -36509.228    312.40127    312.40127    158675.68    158675.68   -254.79745   -254.79745 
   38000   -36186.634   -36186.634   -36505.307   -36505.307    308.20781    308.20781    158717.16    158717.16   -724.40177   -724.40177 
Loop time of 157.629 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.548 ns/day, 43.786 hours/ns, 6.344 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.92     | 156.92     | 156.92     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070897   | 0.070897   | 0.070897   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58572    | 0.58572    | 0.58572    |   0.0 |  0.37
Other   |            | 0.05752    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193490 ave 193490 max 193490 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  386980 ave 386980 max 386980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386980
Ave neighs/atom = 48.3725
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 = 313.134928317363, Press = 0.375529520990114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.694 | 5.694 | 5.694 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -36186.634   -36186.634   -36505.307   -36505.307    308.20781    308.20781    158717.16    158717.16   -724.40177   -724.40177 
   39000   -36189.638   -36189.638   -36509.741   -36509.741    309.59126    309.59126    158483.02    158483.02    498.96064    498.96064 
Loop time of 157.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.549 ns/day, 43.705 hours/ns, 6.356 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    | 156.51     | 156.51     | 156.51     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090076   | 0.090076   | 0.090076   |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.68342    | 0.68342    | 0.68342    |   0.0 |  0.43
Other   |            | 0.05697    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    193574 ave 193574 max 193574 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  387148 ave 387148 max 387148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387148
Ave neighs/atom = 48.3935
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
158584.09329324

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0