# 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 3.52732940018177*${_u_distance}
variable latticeconst_converted equal 3.52732940018177*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52732940018177
Lattice spacing in x,y,z = 3.52733 3.52733 3.52733
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000870943 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004
pair_coeff * * Ni 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43887.2182781029    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*1*${_u_distance})
variable      V0_metal equal 43887.2182781029/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43887.2182781029*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43887.2182781029 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 = 10.1329
  ghost atom cutoff = 10.1329
  binsize = 5.06647, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.1329
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16634.675   -16634.675   -16775.869   -16775.869       273.15       273.15    43887.218    43887.218    3436.3456    3436.3456 
    1000   -16484.884   -16484.884   -16633.077   -16633.077     286.6892     286.6892    44258.764    44258.764   -1702.1839   -1702.1839 
Loop time of 53.4392 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.617 ns/day, 14.844 hours/ns, 18.713 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.981     | 52.981     | 52.981     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13723    | 0.13723    | 0.13723    |   0.0 |  0.26
Output  | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 |   0.0 |  0.00
Modify  | 0.29027    | 0.29027    | 0.29027    |   0.0 |  0.54
Other   |            | 0.03048    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16484.884   -16484.884   -16633.077   -16633.077     286.6892     286.6892    44258.764    44258.764   -1702.1839   -1702.1839 
    2000   -16493.867   -16493.867   -16637.516   -16637.516      277.898      277.898    44203.366    44203.366    180.49289    180.49289 
Loop time of 58.6931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.304 hours/ns, 17.038 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    | 58.117     | 58.117     | 58.117     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.31
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.35092    | 0.35092    | 0.35092    |   0.0 |  0.60
Other   |            | 0.04233    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519480
Ave neighs/atom = 379.87
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16493.867   -16493.867   -16637.516   -16637.516      277.898      277.898    44203.366    44203.366    180.49289    180.49289 
    3000   -16491.001   -16491.001   -16636.551   -16636.551     281.5762     281.5762    44200.276    44200.276    417.36683    417.36683 
Loop time of 52.2329 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.654 ns/day, 14.509 hours/ns, 19.145 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.776     | 51.776     | 51.776     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14276    | 0.14276    | 0.14276    |   0.0 |  0.27
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.2842     | 0.2842     | 0.2842     |   0.0 |  0.54
Other   |            | 0.02993    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519864
Ave neighs/atom = 379.966
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16491.001   -16491.001   -16636.551   -16636.551     281.5762     281.5762    44200.276    44200.276    417.36683    417.36683 
    4000   -16491.592   -16491.592   -16635.933   -16635.933    279.23633    279.23633    44225.361    44225.361   -596.77252   -596.77252 
Loop time of 54.5027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.585 ns/day, 15.140 hours/ns, 18.348 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.033     | 54.033     | 54.033     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1433     | 0.1433     | 0.1433     |   0.0 |  0.26
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.27009    | 0.27009    | 0.27009    |   0.0 |  0.50
Other   |            | 0.05608    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520032
Ave neighs/atom = 380.008
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16491.592   -16491.592   -16635.933   -16635.933    279.23633    279.23633    44225.361    44225.361   -596.77252   -596.77252 
    5000   -16491.828   -16491.828   -16634.024   -16634.024     275.0878     275.0878     44197.29     44197.29    602.24571    602.24571 
Loop time of 53.1713 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.625 ns/day, 14.770 hours/ns, 18.807 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.679     | 52.679     | 52.679     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095664   | 0.095664   | 0.095664   |   0.0 |  0.18
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35334    | 0.35334    | 0.35334    |   0.0 |  0.66
Other   |            | 0.04364    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519842
Ave neighs/atom = 379.961
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 = 274.214034840399, Press = -376.093497544663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16491.828   -16491.828   -16634.024   -16634.024     275.0878     275.0878     44197.29     44197.29    602.24571    602.24571 
    6000   -16491.175   -16491.175   -16634.476   -16634.476    277.22678    277.22678    44203.963    44203.963    350.09942    350.09942 
Loop time of 61.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.396 ns/day, 17.195 hours/ns, 16.155 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.353     | 61.353     | 61.353     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15749    | 0.15749    | 0.15749    |   0.0 |  0.25
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.32678    | 0.32678    | 0.32678    |   0.0 |  0.53
Other   |            | 0.06408    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 379.966
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 = 272.744033970887, Press = 28.7225103841906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16491.175   -16491.175   -16634.476   -16634.476    277.22678    277.22678    44203.963    44203.963    350.09942    350.09942 
    7000   -16493.075   -16493.075   -16633.361   -16633.361    271.39212    271.39212    44257.787    44257.787   -1848.5487   -1848.5487 
Loop time of 54.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.579 ns/day, 15.199 hours/ns, 18.276 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.221     | 54.221     | 54.221     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11985    | 0.11985    | 0.11985    |   0.0 |  0.22
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.31911    | 0.31911    | 0.31911    |   0.0 |  0.58
Other   |            | 0.05659    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520022
Ave neighs/atom = 380.005
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 = 273.203138661207, Press = -31.1971731827117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16493.075   -16493.075   -16633.361   -16633.361    271.39212    271.39212    44257.787    44257.787   -1848.5487   -1848.5487 
    8000   -16493.008   -16493.008   -16633.683   -16633.683    272.14388    272.14388    44169.484    44169.484    1787.6833    1787.6833 
Loop time of 54.4953 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.585 ns/day, 15.138 hours/ns, 18.350 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.017     | 54.017     | 54.017     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13711    | 0.13711    | 0.13711    |   0.0 |  0.25
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.29745    | 0.29745    | 0.29745    |   0.0 |  0.55
Other   |            | 0.04324    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519524
Ave neighs/atom = 379.881
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 = 273.25201205498, Press = -7.86416941630342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16493.008   -16493.008   -16633.683   -16633.683    272.14388    272.14388    44169.484    44169.484    1787.6833    1787.6833 
    9000   -16491.627   -16491.627   -16635.497   -16635.497    278.32604    278.32604    44221.799    44221.799    -406.0495    -406.0495 
Loop time of 60.1791 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.436 ns/day, 16.716 hours/ns, 16.617 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    | 59.663     | 59.663     | 59.663     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10814    | 0.10814    | 0.10814    |   0.0 |  0.18
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.37725    | 0.37725    | 0.37725    |   0.0 |  0.63
Other   |            | 0.03023    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5203e+06 ave 1.5203e+06 max 1.5203e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520298
Ave neighs/atom = 380.075
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 = 273.30400246279, Press = -2.36424554495014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16491.627   -16491.627   -16635.497   -16635.497    278.32604    278.32604    44221.799    44221.799    -406.0495    -406.0495 
   10000   -16489.582   -16489.582   -16632.479   -16632.479    276.44289    276.44289    44217.982    44217.982   -68.906637   -68.906637 
Loop time of 61.4289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.407 ns/day, 17.064 hours/ns, 16.279 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.882     | 60.882     | 60.882     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14047    | 0.14047    | 0.14047    |   0.0 |  0.23
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37582    | 0.37582    | 0.37582    |   0.0 |  0.61
Other   |            | 0.03037    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519798
Ave neighs/atom = 379.95
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 = 273.018608943372, Press = -5.77468624088244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16489.582   -16489.582   -16632.479   -16632.479    276.44289    276.44289    44217.982    44217.982   -68.906637   -68.906637 
   11000       -16492       -16492   -16632.697   -16632.697    272.18714    272.18714    44203.303    44203.303     442.6456     442.6456 
Loop time of 52.7042 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.639 ns/day, 14.640 hours/ns, 18.974 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.219     | 52.219     | 52.219     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11932    | 0.11932    | 0.11932    |   0.0 |  0.23
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.30945    | 0.30945    | 0.30945    |   0.0 |  0.59
Other   |            | 0.0566     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519692
Ave neighs/atom = 379.923
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 = 273.08171278104, Press = -3.80435053062184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000       -16492       -16492   -16632.697   -16632.697    272.18714    272.18714    44203.303    44203.303     442.6456     442.6456 
   12000   -16490.248   -16490.248   -16630.795   -16630.795    271.89598    271.89598    44230.078    44230.078   -531.84783   -531.84783 
Loop time of 52.7823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.637 ns/day, 14.662 hours/ns, 18.946 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.294     | 52.294     | 52.294     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15289    | 0.15289    | 0.15289    |   0.0 |  0.29
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.30441    | 0.30441    | 0.30441    |   0.0 |  0.58
Other   |            | 0.03068    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520016
Ave neighs/atom = 380.004
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.313861473686, Press = -1.65111115128937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16490.248   -16490.248   -16630.795   -16630.795    271.89598    271.89598    44230.078    44230.078   -531.84783   -531.84783 
   13000   -16490.617   -16490.617   -16634.116   -16634.116    277.60798    277.60798    44217.693    44217.693   -186.61905   -186.61905 
Loop time of 56.5667 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.713 hours/ns, 17.678 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.105     | 56.105     | 56.105     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10789    | 0.10789    | 0.10789    |   0.0 |  0.19
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.30497    | 0.30497    | 0.30497    |   0.0 |  0.54
Other   |            | 0.04919    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519890
Ave neighs/atom = 379.973
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 = 273.222874081708, Press = -7.61144054039723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16490.617   -16490.617   -16634.116   -16634.116    277.60798    277.60798    44217.693    44217.693   -186.61905   -186.61905 
   14000    -16492.35    -16492.35   -16631.019   -16631.019    268.26468    268.26468    44174.148    44174.148    1724.0695    1724.0695 
Loop time of 52.3931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.649 ns/day, 14.554 hours/ns, 19.086 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.873     | 51.873     | 51.873     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1196     | 0.1196     | 0.1196     |   0.0 |  0.23
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.34451    | 0.34451    | 0.34451    |   0.0 |  0.66
Other   |            | 0.05594    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519856
Ave neighs/atom = 379.964
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 = 273.126658365829, Press = 0.982610435683894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -16492.35    -16492.35   -16631.019   -16631.019    268.26468    268.26468    44174.148    44174.148    1724.0695    1724.0695 
   15000   -16489.364   -16489.364   -16628.365   -16628.365    268.90675    268.90675    44267.196    44267.196   -1921.4266   -1921.4266 
Loop time of 64.5577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.933 hours/ns, 15.490 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.052     | 64.052     | 64.052     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12979    | 0.12979    | 0.12979    |   0.0 |  0.20
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34648    | 0.34648    | 0.34648    |   0.0 |  0.54
Other   |            | 0.02987    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52037e+06 ave 1.52037e+06 max 1.52037e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520374
Ave neighs/atom = 380.094
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 = 272.985530029309, Press = -1.98875852263084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16489.364   -16489.364   -16628.365   -16628.365    268.90675    268.90675    44267.196    44267.196   -1921.4266   -1921.4266 
   16000   -16492.106   -16492.106   -16633.915   -16633.915    274.33973    274.33973    44192.166    44192.166    857.76455    857.76455 
Loop time of 58.0467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.124 hours/ns, 17.227 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.631     | 57.631     | 57.631     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11341    | 0.11341    | 0.11341    |   0.0 |  0.20
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.24138    | 0.24138    | 0.24138    |   0.0 |  0.42
Other   |            | 0.06053    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519360
Ave neighs/atom = 379.84
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 = 273.035086280746, Press = -5.11901608972386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16492.106   -16492.106   -16633.915   -16633.915    274.33973    274.33973    44192.166    44192.166    857.76455    857.76455 
   17000   -16487.518   -16487.518   -16631.043   -16631.043    277.65915    277.65915    44210.854    44210.854    319.27027    319.27027 
Loop time of 56.8884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.519 ns/day, 15.802 hours/ns, 17.578 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.408     | 56.408     | 56.408     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099304   | 0.099304   | 0.099304   |   0.0 |  0.17
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.3309     | 0.3309     | 0.3309     |   0.0 |  0.58
Other   |            | 0.04988    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52004e+06 ave 1.52004e+06 max 1.52004e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520036
Ave neighs/atom = 380.009
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 = 273.210677323891, Press = -0.569711369939202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16487.518   -16487.518   -16631.043   -16631.043    277.65915    277.65915    44210.854    44210.854    319.27027    319.27027 
   18000    -16489.98    -16489.98   -16631.183   -16631.183    273.16686    273.16686    44226.108    44226.108   -368.59332   -368.59332 
Loop time of 58.9859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.465 ns/day, 16.385 hours/ns, 16.953 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.445     | 58.445     | 58.445     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13322    | 0.13322    | 0.13322    |   0.0 |  0.23
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.32901    | 0.32901    | 0.32901    |   0.0 |  0.56
Other   |            | 0.07899    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519972
Ave neighs/atom = 379.993
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 = 273.20157224866, Press = -2.62868212980054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16489.98    -16489.98   -16631.183   -16631.183    273.16686    273.16686    44226.108    44226.108   -368.59332   -368.59332 
   19000     -16495.9     -16495.9   -16637.712   -16637.712    274.34459    274.34459    44194.122    44194.122    497.90909    497.90909 
Loop time of 58.8185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.338 hours/ns, 17.001 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.381     | 58.381     | 58.381     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10734    | 0.10734    | 0.10734    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26398    | 0.26398    | 0.26398    |   0.0 |  0.45
Other   |            | 0.06657    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519670
Ave neighs/atom = 379.918
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 = 273.133263645651, Press = -1.6380656645324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000     -16495.9     -16495.9   -16637.712   -16637.712    274.34459    274.34459    44194.122    44194.122    497.90909    497.90909 
   20000   -16490.237   -16490.237   -16631.404   -16631.404    273.09807    273.09807     44225.35     44225.35   -337.93452   -337.93452 
Loop time of 53.6739 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.909 hours/ns, 18.631 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.149     | 53.149     | 53.149     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12404    | 0.12404    | 0.12404    |   0.0 |  0.23
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33049    | 0.33049    | 0.33049    |   0.0 |  0.62
Other   |            | 0.06998    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519982
Ave neighs/atom = 379.995
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 = 273.043084788745, Press = -0.50851552247479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16490.237   -16490.237   -16631.404   -16631.404    273.09807    273.09807     44225.35     44225.35   -337.93452   -337.93452 
   21000   -16493.458   -16493.458   -16634.626   -16634.626    273.09885    273.09885    44224.892    44224.892   -571.45462   -571.45462 
Loop time of 51.8215 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.371     | 51.371     | 51.371     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13377    | 0.13377    | 0.13377    |   0.0 |  0.26
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.28628    | 0.28628    | 0.28628    |   0.0 |  0.55
Other   |            | 0.03012    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519874
Ave neighs/atom = 379.969
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 = 272.973466904863, Press = -4.08581409525629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16493.458   -16493.458   -16634.626   -16634.626    273.09885    273.09885    44224.892    44224.892   -571.45462   -571.45462 
   22000   -16496.225   -16496.225   -16634.821   -16634.821    268.12217    268.12217     44163.37     44163.37    1895.4223    1895.4223 
Loop time of 55.1285 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.567 ns/day, 15.313 hours/ns, 18.139 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.62      | 54.62      | 54.62      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12783    | 0.12783    | 0.12783    |   0.0 |  0.23
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33303    | 0.33303    | 0.33303    |   0.0 |  0.60
Other   |            | 0.04755    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519712
Ave neighs/atom = 379.928
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
44213.930179204

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0