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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.433560132980347*${_u_distance}
variable latticeconst_converted equal 5.433560132980347*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43356013298035
Lattice spacing in x,y,z = 5.43356 5.43356 5.43356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0208471 secs

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

# specify which KIM Model to use
pair_style tersoff/mod/c
pair_coeff * * ./SM_184524061456_000-files/b'Si.tersoff.modc' Si
Reading potential file ./SM_184524061456_000-files/b'Si.tersoff.modc' with DATE: 2016-11-09
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160418.124008228    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160418.124008228*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160418.124008228 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.20569
  ghost atom cutoff = 5.20569
  binsize = 2.60285, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/mod/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36778.255   -36778.255       -37040       -37040       253.15       253.15    160418.12    160418.12    1742.7878    1742.7878 
    1000   -36483.549   -36483.549   -36749.111   -36749.111    256.84202    256.84202    161443.81    161443.81   -970.11419   -970.11419 
Loop time of 87.4865 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.302 hours/ns, 11.430 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.8       | 86.8       | 86.8       |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045345   | 0.045345   | 0.045345   |   0.0 |  0.05
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.6049     | 0.6049     | 0.6049     |   0.0 |  0.69
Other   |            | 0.03614    |            |       |  0.04

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

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36483.549   -36483.549   -36749.111   -36749.111    256.84202    256.84202    161443.81    161443.81   -970.11419   -970.11419 
    2000   -36512.561   -36512.561   -36773.935   -36773.935    252.79106    252.79106    161196.89    161196.89    293.90484    293.90484 
Loop time of 90.5337 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.954 ns/day, 25.148 hours/ns, 11.046 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    | 89.797     | 89.797     | 89.797     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085056   | 0.085056   | 0.085056   |   0.0 |  0.09
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.57566    | 0.57566    | 0.57566    |   0.0 |  0.64
Other   |            | 0.07637    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224040 ave 224040 max 224040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224040
Ave neighs/atom = 28.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36512.561   -36512.561   -36773.935   -36773.935    252.79106    252.79106    161196.89    161196.89    293.90484    293.90484 
    3000   -36494.236   -36494.236   -36759.636   -36759.636    256.68563    256.68563    161272.86    161272.86    77.167173    77.167173 
Loop time of 89.4159 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.966 ns/day, 24.838 hours/ns, 11.184 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.694     | 88.694     | 88.694     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065421   | 0.065421   | 0.065421   |   0.0 |  0.07
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.59994    | 0.59994    | 0.59994    |   0.0 |  0.67
Other   |            | 0.05633    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224014 ave 224014 max 224014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224014
Ave neighs/atom = 28.0018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36494.236   -36494.236   -36759.636   -36759.636    256.68563    256.68563    161272.86    161272.86    77.167173    77.167173 
    4000   -36508.275   -36508.275   -36767.792   -36767.792    250.99519    250.99519    161284.45    161284.45   -214.32319   -214.32319 
Loop time of 91.1012 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.306 hours/ns, 10.977 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.319     | 90.319     | 90.319     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06621    | 0.06621    | 0.06621    |   0.0 |  0.07
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.67912    | 0.67912    | 0.67912    |   0.0 |  0.75
Other   |            | 0.03685    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224022 ave 224022 max 224022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224022
Ave neighs/atom = 28.0027
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36508.275   -36508.275   -36767.792   -36767.792    250.99519    250.99519    161284.45    161284.45   -214.32319   -214.32319 
    5000   -36498.928   -36498.928   -36762.117   -36762.117    254.54704    254.54704    161198.29    161198.29    468.49292    468.49292 
Loop time of 92.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.935 ns/day, 25.670 hours/ns, 10.821 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    | 91.504     | 91.504     | 91.504     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15519    | 0.15519    | 0.15519    |   0.0 |  0.17
Output  | 5.722e-05  | 5.722e-05  | 5.722e-05  |   0.0 |  0.00
Modify  | 0.71572    | 0.71572    | 0.71572    |   0.0 |  0.77
Other   |            | 0.03635    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224020 ave 224020 max 224020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224020
Ave neighs/atom = 28.0025
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 = 255.582981833261, Press = -256.861315049369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36498.928   -36498.928   -36762.117   -36762.117    254.54704    254.54704    161198.29    161198.29    468.49292    468.49292 
    6000   -36505.555   -36505.555   -36762.967   -36762.967    248.95953    248.95953    161372.07    161372.07   -748.81135   -748.81135 
Loop time of 88.8111 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.973 ns/day, 24.670 hours/ns, 11.260 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.11      | 88.11      | 88.11      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084825   | 0.084825   | 0.084825   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58072    | 0.58072    | 0.58072    |   0.0 |  0.65
Other   |            | 0.03557    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224028 ave 224028 max 224028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224028
Ave neighs/atom = 28.0035
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 = 253.02837302989, Press = -11.2906391628181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36505.555   -36505.555   -36762.967   -36762.967    248.95953    248.95953    161372.07    161372.07   -748.81135   -748.81135 
    7000   -36501.378   -36501.378    -36766.71    -36766.71    256.61865    256.61865    161102.34    161102.34    957.35378    957.35378 
Loop time of 83.8588 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.030 ns/day, 23.294 hours/ns, 11.925 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.248     | 83.248     | 83.248     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094608   | 0.094608   | 0.094608   |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.48116    | 0.48116    | 0.48116    |   0.0 |  0.57
Other   |            | 0.03543    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224044 ave 224044 max 224044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224044
Ave neighs/atom = 28.0055
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 = 253.308602206697, Press = -2.68752155517198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36501.378   -36501.378    -36766.71    -36766.71    256.61865    256.61865    161102.34    161102.34    957.35378    957.35378 
    8000   -36503.012   -36503.012   -36766.857   -36766.857    255.18142    255.18142    161353.27    161353.27   -587.54792   -587.54792 
Loop time of 91.1788 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.327 hours/ns, 10.967 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.485     | 90.485     | 90.485     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045022   | 0.045022   | 0.045022   |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.59287    | 0.59287    | 0.59287    |   0.0 |  0.65
Other   |            | 0.05578    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224046 ave 224046 max 224046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224046
Ave neighs/atom = 28.0057
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 = 253.121019817153, Press = -8.01271211824632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36503.012   -36503.012   -36766.857   -36766.857    255.18142    255.18142    161353.27    161353.27   -587.54792   -587.54792 
    9000   -36504.251   -36504.251   -36766.216   -36766.216    253.36208    253.36208    161248.85    161248.85    51.337722    51.337722 
Loop time of 89.5669 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.880 hours/ns, 11.165 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    | 88.842     | 88.842     | 88.842     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065223   | 0.065223   | 0.065223   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60275    | 0.60275    | 0.60275    |   0.0 |  0.67
Other   |            | 0.05652    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224026 ave 224026 max 224026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224026
Ave neighs/atom = 28.0033
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 = 253.215654504474, Press = -2.50887975454721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36504.251   -36504.251   -36766.216   -36766.216    253.36208    253.36208    161248.85    161248.85    51.337722    51.337722 
   10000   -36501.085   -36501.085   -36762.033   -36762.033    252.37924    252.37924    161244.43    161244.43    90.081976    90.081976 
Loop time of 89.6458 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.902 hours/ns, 11.155 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.965     | 88.965     | 88.965     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085039   | 0.085039   | 0.085039   |   0.0 |  0.09
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.54006    | 0.54006    | 0.54006    |   0.0 |  0.60
Other   |            | 0.05605    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224040 ave 224040 max 224040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224040
Ave neighs/atom = 28.005
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 = 253.135866466413, Press = -3.60418578025948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36501.085   -36501.085   -36762.033   -36762.033    252.37924    252.37924    161244.43    161244.43    90.081976    90.081976 
   11000   -36505.487   -36505.487   -36767.416   -36767.416     253.3285     253.3285    161302.78    161302.78   -274.84868   -274.84868 
Loop time of 100.571 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.936 hours/ns, 9.943 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    | 99.829     | 99.829     | 99.829     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12514    | 0.12514    | 0.12514    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56085    | 0.56085    | 0.56085    |   0.0 |  0.56
Other   |            | 0.05579    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224048 ave 224048 max 224048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224048
Ave neighs/atom = 28.006
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 = 253.224741195204, Press = -0.853845251814333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36505.487   -36505.487   -36767.416   -36767.416     253.3285     253.3285    161302.78    161302.78   -274.84868   -274.84868 
   12000   -36500.332   -36500.332   -36767.776   -36767.776    258.66278    258.66278    161159.42    161159.42    582.07509    582.07509 
Loop time of 100.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.860 ns/day, 27.907 hours/ns, 9.954 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    | 99.686     | 99.686     | 99.686     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.105      | 0.105      | 0.105      |   0.0 |  0.10
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.61905    | 0.61905    | 0.61905    |   0.0 |  0.62
Other   |            | 0.05598    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224026 ave 224026 max 224026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224026
Ave neighs/atom = 28.0033
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 = 253.373416318984, Press = -2.66605054848791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36500.332   -36500.332   -36767.776   -36767.776    258.66278    258.66278    161159.42    161159.42    582.07509    582.07509 
   13000   -36505.826   -36505.826   -36761.522   -36761.522    247.30059    247.30059    161403.89    161403.89   -979.97006   -979.97006 
Loop time of 100.556 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.932 hours/ns, 9.945 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    | 99.623     | 99.623     | 99.623     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1453     | 0.1453     | 0.1453     |   0.0 |  0.14
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.71139    | 0.71139    | 0.71139    |   0.0 |  0.71
Other   |            | 0.07627    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 253.344893685996, Press = -2.46654684181591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36505.826   -36505.826   -36761.522   -36761.522    247.30059    247.30059    161403.89    161403.89   -979.97006   -979.97006 
   14000   -36508.562   -36508.562   -36770.369   -36770.369     253.2095     253.2095    161132.96    161132.96     650.9469     650.9469 
Loop time of 100.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.858 ns/day, 27.957 hours/ns, 9.936 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    | 99.879     | 99.879     | 99.879     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066192   | 0.066192   | 0.066192   |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.60457    | 0.60457    | 0.60457    |   0.0 |  0.60
Other   |            | 0.09658    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224042 ave 224042 max 224042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224042
Ave neighs/atom = 28.0053
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 = 253.293293334265, Press = 0.352975808762477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36508.562   -36508.562   -36770.369   -36770.369     253.2095     253.2095    161132.96    161132.96     650.9469     650.9469 
   15000    -36502.46    -36502.46   -36764.307   -36764.307    253.24855    253.24855    161271.97    161271.97   -68.269154   -68.269154 
Loop time of 100.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.927 hours/ns, 9.947 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    | 99.875     | 99.875     | 99.875     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10461    | 0.10461    | 0.10461    |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50134    | 0.50134    | 0.50134    |   0.0 |  0.50
Other   |            | 0.05582    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 253.212651876067, Press = -2.08498161997366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36502.46    -36502.46   -36764.307   -36764.307    253.24855    253.24855    161271.97    161271.97   -68.269154   -68.269154 
   16000   -36505.112   -36505.112   -36765.592   -36765.592    251.92599    251.92599     161265.7     161265.7   -48.564009   -48.564009 
Loop time of 100.573 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.937 hours/ns, 9.943 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    | 99.72      | 99.72      | 99.72      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12539    | 0.12539    | 0.12539    |   0.0 |  0.12
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.65125    | 0.65125    | 0.65125    |   0.0 |  0.65
Other   |            | 0.0761     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224034 ave 224034 max 224034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224034
Ave neighs/atom = 28.0042
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 = 253.235189787656, Press = -1.08224726685768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36505.112   -36505.112   -36765.592   -36765.592    251.92599    251.92599     161265.7     161265.7   -48.564009   -48.564009 
   17000   -36507.503   -36507.503   -36767.446   -36767.446    251.40756    251.40756    161198.88    161198.88    260.69414    260.69414 
Loop time of 93.4805 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.967 hours/ns, 10.697 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.678     | 92.678     | 92.678     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085598   | 0.085598   | 0.085598   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62045    | 0.62045    | 0.62045    |   0.0 |  0.66
Other   |            | 0.09605    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224026 ave 224026 max 224026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224026
Ave neighs/atom = 28.0033
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 = 253.271688930533, Press = -1.11511786446416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36507.503   -36507.503   -36767.446   -36767.446    251.40756    251.40756    161198.88    161198.88    260.69414    260.69414 
   18000   -36501.763   -36501.763    -36761.59    -36761.59    251.29433    251.29433     161365.8     161365.8   -613.64753   -613.64753 
Loop time of 87.9197 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.983 ns/day, 24.422 hours/ns, 11.374 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.216     | 87.216     | 87.216     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066008   | 0.066008   | 0.066008   |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.5616     | 0.5616     | 0.5616     |   0.0 |  0.64
Other   |            | 0.07587    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224030 ave 224030 max 224030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224030
Ave neighs/atom = 28.0038
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 = 253.183288883095, Press = -1.47896595036922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36501.763   -36501.763    -36761.59    -36761.59    251.29433    251.29433     161365.8     161365.8   -613.64753   -613.64753 
   19000   -36507.089   -36507.089   -36767.229   -36767.229    251.59812    251.59812    161125.61    161125.61    766.81365    766.81365 
Loop time of 91.0926 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.304 hours/ns, 10.978 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.453     | 90.453     | 90.453     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10552    | 0.10552    | 0.10552    |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4578     | 0.4578     | 0.4578     |   0.0 |  0.50
Other   |            | 0.076      |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224032 ave 224032 max 224032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224032
Ave neighs/atom = 28.004
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
161257.200939235

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0