# 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 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0217478 secs

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

# specify which KIM Model to use
pair_style    kim SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_004
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -34408.776   -34408.776     -34691.2     -34691.2       273.15       273.15    160187.03    160187.03    1883.1869    1883.1869 
    1000   -34103.837   -34103.837   -34401.615   -34401.615    287.99984    287.99984    161070.74    161070.74    -771.8661    -771.8661 
Loop time of 69.4088 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.245 ns/day, 19.280 hours/ns, 14.407 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.399     | 68.399     | 68.399     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053489   | 0.053489   | 0.053489   |   0.0 |  0.08
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.87175    | 0.87175    | 0.87175    |   0.0 |  1.26
Other   |            | 0.08481    |            |       |  0.12

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -34103.837   -34103.837   -34401.615   -34401.615    287.99984    287.99984    161070.74    161070.74    -771.8661    -771.8661 
    2000   -34133.334   -34133.334   -34396.631   -34396.631    254.65075    254.65075    160896.65    160896.65    177.56074    177.56074 
Loop time of 71.9374 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.201 ns/day, 19.983 hours/ns, 13.901 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.069     | 71.069     | 71.069     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.16
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.68064    | 0.68064    | 0.68064    |   0.0 |  0.95
Other   |            | 0.07577    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272754 ave 272754 max 272754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272754
Ave neighs/atom = 34.0943
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -34133.334   -34133.334   -34396.631   -34396.631    254.65075    254.65075    160896.65    160896.65    177.56074    177.56074 
    3000   -34118.945   -34118.945    -34417.73    -34417.73    288.97432    288.97432    160907.66    160907.66    139.77771    139.77771 
Loop time of 74.3118 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.163 ns/day, 20.642 hours/ns, 13.457 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.567     | 73.567     | 73.567     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086976   | 0.086976   | 0.086976   |   0.0 |  0.12
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.56154    | 0.56154    | 0.56154    |   0.0 |  0.76
Other   |            | 0.09576    |            |       |  0.13

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272672 ave 272672 max 272672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272672
Ave neighs/atom = 34.084
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -34118.945   -34118.945    -34417.73    -34417.73    288.97432    288.97432    160907.66    160907.66    139.77771    139.77771 
    4000   -34123.744   -34123.744   -34406.423   -34406.423    273.39663    273.39663    160998.04    160998.04   -438.18397   -438.18397 
Loop time of 73.8108 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.171 ns/day, 20.503 hours/ns, 13.548 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.895     | 72.895     | 72.895     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15377    | 0.15377    | 0.15377    |   0.0 |  0.21
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.68619    | 0.68619    | 0.68619    |   0.0 |  0.93
Other   |            | 0.07589    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272462 ave 272462 max 272462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272462
Ave neighs/atom = 34.0577
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -34123.744   -34123.744   -34406.423   -34406.423    273.39663    273.39663    160998.04    160998.04   -438.18397   -438.18397 
    5000   -34126.339   -34126.339   -34401.753   -34401.753    266.37077    266.37077    160828.41    160828.41    638.81767    638.81767 
Loop time of 75.4918 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.144 ns/day, 20.970 hours/ns, 13.246 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.722     | 74.722     | 74.722     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093327   | 0.093327   | 0.093327   |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.62096    | 0.62096    | 0.62096    |   0.0 |  0.82
Other   |            | 0.05548    |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272584 ave 272584 max 272584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272584
Ave neighs/atom = 34.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.350634971934, Press = -136.607739358959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -34126.339   -34126.339   -34401.753   -34401.753    266.37077    266.37077    160828.41    160828.41    638.81767    638.81767 
    6000   -34119.462   -34119.462     -34402.4     -34402.4      273.647      273.647    161060.66    161060.66   -764.26876   -764.26876 
Loop time of 75.4509 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.145 ns/day, 20.959 hours/ns, 13.254 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.671     | 74.671     | 74.671     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094821   | 0.094821   | 0.094821   |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62959    | 0.62959    | 0.62959    |   0.0 |  0.83
Other   |            | 0.05549    |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272606 ave 272606 max 272606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272606
Ave neighs/atom = 34.0757
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 = 272.698571775555, Press = 8.36947980020091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -34119.462   -34119.462     -34402.4     -34402.4      273.647      273.647    161060.66    161060.66   -764.26876   -764.26876 
    7000   -34127.853   -34127.853   -34422.603   -34422.603    285.07186    285.07186    160925.03    160925.03   -40.995576   -40.995576 
Loop time of 72.7333 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.188 ns/day, 20.204 hours/ns, 13.749 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.805     | 71.805     | 71.805     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20391    | 0.20391    | 0.20391    |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.61657    | 0.61657    | 0.61657    |   0.0 |  0.85
Other   |            | 0.1078     |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272594 ave 272594 max 272594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272594
Ave neighs/atom = 34.0742
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.045520114915, Press = -16.615439858268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -34127.853   -34127.853   -34422.603   -34422.603    285.07186    285.07186    160925.03    160925.03   -40.995576   -40.995576 
    8000   -34119.399   -34119.399   -34402.505   -34402.505    273.80936    273.80936    160895.16    160895.16    271.31133    271.31133 
Loop time of 74.321 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.163 ns/day, 20.645 hours/ns, 13.455 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.281     | 73.281     | 73.281     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19312    | 0.19312    | 0.19312    |   0.0 |  0.26
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.79168    | 0.79168    | 0.79168    |   0.0 |  1.07
Other   |            | 0.05558    |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272392 ave 272392 max 272392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272392
Ave neighs/atom = 34.049
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.100345591257, Press = -0.54047936516931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -34119.399   -34119.399   -34402.505   -34402.505    273.80936    273.80936    160895.16    160895.16    271.31133    271.31133 
    9000   -34126.352   -34126.352   -34405.494   -34405.494    269.97558    269.97558    160995.58    160995.58   -412.00997   -412.00997 
Loop time of 75.3202 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.147 ns/day, 20.922 hours/ns, 13.277 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.331     | 74.331     | 74.331     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11376    | 0.11376    | 0.11376    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.79947    | 0.79947    | 0.79947    |   0.0 |  1.06
Other   |            | 0.07608    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272600 ave 272600 max 272600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272600
Ave neighs/atom = 34.075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.037400224776, Press = -3.4082313230623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -34126.352   -34126.352   -34405.494   -34405.494    269.97558    269.97558    160995.58    160995.58   -412.00997   -412.00997 
   10000   -34123.475   -34123.475   -34411.241   -34411.241    278.31629    278.31629    160859.45    160859.45    438.60126    438.60126 
Loop time of 74.5072 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.160 ns/day, 20.696 hours/ns, 13.422 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.56      | 73.56      | 73.56      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1636     | 0.1636     | 0.1636     |   0.0 |  0.22
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.68829    | 0.68829    | 0.68829    |   0.0 |  0.92
Other   |            | 0.09562    |            |       |  0.13

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272532 ave 272532 max 272532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272532
Ave neighs/atom = 34.0665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.135773820828, Press = -3.22579526651215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -34123.475   -34123.475   -34411.241   -34411.241    278.31629    278.31629    160859.45    160859.45    438.60126    438.60126 
   11000    -34115.03    -34115.03   -34402.981   -34402.981    278.49601    278.49601    160996.76    160996.76   -335.31675   -335.31675 
Loop time of 71.6898 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.205 ns/day, 19.914 hours/ns, 13.949 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.853     | 70.853     | 70.853     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093798   | 0.093798   | 0.093798   |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.6874     | 0.6874     | 0.6874     |   0.0 |  0.96
Other   |            | 0.05588    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272558 ave 272558 max 272558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272558
Ave neighs/atom = 34.0697
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.14771434276, Press = 0.951394733920588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -34115.03    -34115.03   -34402.981   -34402.981    278.49601    278.49601    160996.76    160996.76   -335.31675   -335.31675 
   12000   -34124.556   -34124.556   -34413.734   -34413.734    279.68192    279.68192    160978.53    160978.53   -331.72444   -331.72444 
Loop time of 69.8927 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.236 ns/day, 19.415 hours/ns, 14.308 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.093     | 69.093     | 69.093     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11521    | 0.11521    | 0.11521    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.6084     | 0.6084     | 0.6084     |   0.0 |  0.87
Other   |            | 0.07581    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272496 ave 272496 max 272496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272496
Ave neighs/atom = 34.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.25039972636, Press = -5.8314707909311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -34124.556   -34124.556   -34413.734   -34413.734    279.68192    279.68192    160978.53    160978.53   -331.72444   -331.72444 
   13000   -34116.794   -34116.794   -34409.083   -34409.083     282.6918     282.6918    160869.15    160869.15    428.39948    428.39948 
Loop time of 70.6117 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.224 ns/day, 19.614 hours/ns, 14.162 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.61      | 69.61      | 69.61      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11554    | 0.11554    | 0.11554    |   0.0 |  0.16
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.7904     | 0.7904     | 0.7904     |   0.0 |  1.12
Other   |            | 0.09589    |            |       |  0.14

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272542 ave 272542 max 272542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272542
Ave neighs/atom = 34.0677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.372010404488, Press = -0.181024786656602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -34116.794   -34116.794   -34409.083   -34409.083     282.6918     282.6918    160869.15    160869.15    428.39948    428.39948 
   14000   -34120.916   -34120.916   -34406.552   -34406.552    276.25676    276.25676    160989.53    160989.53   -331.14706   -331.14706 
Loop time of 67.5648 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.279 ns/day, 18.768 hours/ns, 14.801 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.774     | 66.774     | 66.774     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07463    | 0.07463    | 0.07463    |   0.0 |  0.11
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.63935    | 0.63935    | 0.63935    |   0.0 |  0.95
Other   |            | 0.07696    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272592 ave 272592 max 272592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272592
Ave neighs/atom = 34.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.358284656818, Press = -1.22888477424162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -34120.916   -34120.916   -34406.552   -34406.552    276.25676    276.25676    160989.53    160989.53   -331.14706   -331.14706 
   15000   -34123.285   -34123.285    -34401.26    -34401.26    268.84679    268.84679    160894.54    160894.54    264.18533    264.18533 
Loop time of 67.1204 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.287 ns/day, 18.645 hours/ns, 14.899 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.318     | 66.318     | 66.318     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17392    | 0.17392    | 0.17392    |   0.0 |  0.26
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.59121    | 0.59121    | 0.59121    |   0.0 |  0.88
Other   |            | 0.03698    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272530 ave 272530 max 272530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272530
Ave neighs/atom = 34.0662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.385440668516, Press = -1.71948162665621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -34123.285   -34123.285    -34401.26    -34401.26    268.84679    268.84679    160894.54    160894.54    264.18533    264.18533 
   16000   -34122.687   -34122.687   -34405.913   -34405.913    273.92545    273.92545    160954.55    160954.55   -130.34657   -130.34657 
Loop time of 64.3057 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.344 ns/day, 17.863 hours/ns, 15.551 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    | 63.406     | 63.406     | 63.406     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13456    | 0.13456    | 0.13456    |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.70884    | 0.70884    | 0.70884    |   0.0 |  1.10
Other   |            | 0.05672    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272596 ave 272596 max 272596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272596
Ave neighs/atom = 34.0745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.3695376331, Press = 0.338114231506987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -34122.687   -34122.687   -34405.913   -34405.913    273.92545    273.92545    160954.55    160954.55   -130.34657   -130.34657 
   17000   -34126.612   -34126.612   -34409.255   -34409.255    273.36134    273.36134    161009.45    161009.45   -497.06776   -497.06776 
Loop time of 64.7918 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.334 ns/day, 17.998 hours/ns, 15.434 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    | 63.982     | 63.982     | 63.982     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15435    | 0.15435    | 0.15435    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61931    | 0.61931    | 0.61931    |   0.0 |  0.96
Other   |            | 0.03643    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272556 ave 272556 max 272556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272556
Ave neighs/atom = 34.0695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.432603139754, Press = -2.92949391139479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -34126.612   -34126.612   -34409.255   -34409.255    273.36134    273.36134    161009.45    161009.45   -497.06776   -497.06776 
   18000   -34122.517   -34122.517    -34401.29    -34401.29    269.61868    269.61868    160799.07    160799.07    861.58547    861.58547 
Loop time of 68.5217 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.261 ns/day, 19.034 hours/ns, 14.594 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.639     | 67.639     | 67.639     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054803   | 0.054803   | 0.054803   |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.71101    | 0.71101    | 0.71101    |   0.0 |  1.04
Other   |            | 0.1169     |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272412 ave 272412 max 272412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272412
Ave neighs/atom = 34.0515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.432121430357, Press = -0.0205935979735512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -34122.517   -34122.517    -34401.29    -34401.29    269.61868    269.61868    160799.07    160799.07    861.58547    861.58547 
   19000   -34121.517   -34121.517   -34407.991   -34407.991    277.06653    277.06653     161043.4     161043.4   -666.15551   -666.15551 
Loop time of 73.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.168 ns/day, 20.554 hours/ns, 13.514 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.125     | 73.125     | 73.125     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1741     | 0.1741     | 0.1741     |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.64147    | 0.64147    | 0.64147    |   0.0 |  0.87
Other   |            | 0.0555     |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272680 ave 272680 max 272680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272680
Ave neighs/atom = 34.085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.391150982816, Press = -0.542163879938969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -34121.517   -34121.517   -34407.991   -34407.991    277.06653    277.06653     161043.4     161043.4   -666.15551   -666.15551 
   20000   -34123.641   -34123.641   -34407.003   -34407.003    274.05698    274.05698    160874.25    160874.25    369.35268    369.35268 
Loop time of 73.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.172 ns/day, 20.476 hours/ns, 13.566 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.759     | 72.759     | 72.759     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094143   | 0.094143   | 0.094143   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.72599    | 0.72599    | 0.72599    |   0.0 |  0.98
Other   |            | 0.1363     |            |       |  0.18

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272482 ave 272482 max 272482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272482
Ave neighs/atom = 34.0603
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.406453344926, Press = -1.50073167568814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -34123.641   -34123.641   -34407.003   -34407.003    274.05698    274.05698    160874.25    160874.25    369.35268    369.35268 
   21000   -34122.743   -34122.743   -34402.999   -34402.999     271.0528     271.0528    160936.21    160936.21    19.399067    19.399067 
Loop time of 71.4216 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.839 hours/ns, 14.001 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.37      | 70.37      | 70.37      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2245     | 0.2245     | 0.2245     |   0.0 |  0.31
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.77071    | 0.77071    | 0.77071    |   0.0 |  1.08
Other   |            | 0.05638    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272572 ave 272572 max 272572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272572
Ave neighs/atom = 34.0715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.37934085972, Press = 0.355414854586452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -34122.743   -34122.743   -34402.999   -34402.999     271.0528     271.0528    160936.21    160936.21    19.399067    19.399067 
   22000   -34122.916   -34122.916   -34404.986   -34404.986    272.80819    272.80819    161003.53    161003.53   -431.15456   -431.15456 
Loop time of 69.6771 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.240 ns/day, 19.355 hours/ns, 14.352 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.755     | 68.755     | 68.755     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17353    | 0.17353    | 0.17353    |   0.0 |  0.25
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.67247    | 0.67247    | 0.67247    |   0.0 |  0.97
Other   |            | 0.07569    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272520 ave 272520 max 272520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272520
Ave neighs/atom = 34.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.345623387213, Press = -1.51361354322976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -34122.916   -34122.916   -34404.986   -34404.986    272.80819    272.80819    161003.53    161003.53   -431.15456   -431.15456 
   23000   -34118.031   -34118.031    -34400.69    -34400.69    273.37717    273.37717    160781.04    160781.04    1010.8696    1010.8696 
Loop time of 68.4291 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.263 ns/day, 19.008 hours/ns, 14.614 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.58      | 67.58      | 67.58      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094296   | 0.094296   | 0.094296   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.69862    | 0.69862    | 0.69862    |   0.0 |  1.02
Other   |            | 0.05658    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272476 ave 272476 max 272476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272476
Ave neighs/atom = 34.0595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
160934.386607592

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0