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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.044650822877884*${_u_distance}
variable latticeconst_converted equal 4.044650822877884*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465082287788
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2528701086    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2528701086*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2528701086 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66167.253    66167.253    2613.0094    2613.0094 
    1000    -13098.01    -13098.01   -13268.515   -13268.515    329.85289    329.85289    67537.287    67537.287   -684.15237   -684.15237 
Loop time of 102.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.847 ns/day, 28.340 hours/ns, 9.802 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.77     | 101.77     | 101.77     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058121   | 0.058121   | 0.058121   |   0.0 |  0.06
Output  | 4.17e-05   | 4.17e-05   | 4.17e-05   |   0.0 |  0.00
Modify  | 0.1748     | 0.1748     | 0.1748     |   0.0 |  0.17
Other   |            | 0.01953    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13098.01    -13098.01   -13268.515   -13268.515    329.85289    329.85289    67537.287    67537.287   -684.15237   -684.15237 
    2000   -13115.997   -13115.997    -13275.36    -13275.36    308.29727    308.29727    67450.684    67450.684   -367.26763   -367.26763 
Loop time of 103.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.33     | 103.33     | 103.33     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058114   | 0.058114   | 0.058114   |   0.0 |  0.06
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.17775    | 0.17775    | 0.17775    |   0.0 |  0.17
Other   |            | 0.01952    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322754.0 ave      322754 max      322754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322754
Ave neighs/atom = 80.688500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13115.997   -13115.997    -13275.36    -13275.36    308.29727    308.29727    67450.684    67450.684   -367.26763   -367.26763 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77011    305.77011    67429.741    67429.741    751.59047    751.59047 
Loop time of 106.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.491 hours/ns, 9.419 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.84     | 105.84     | 105.84     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03872    | 0.03872    | 0.03872    |   0.0 |  0.04
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.21854    | 0.21854    | 0.21854    |   0.0 |  0.21
Other   |            | 0.06957    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323126.0 ave      323126 max      323126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323126
Ave neighs/atom = 80.781500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77011    305.77011    67429.741    67429.741    751.59047    751.59047 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84105    305.84105    67427.599    67427.599    102.01991    102.01991 
Loop time of 104.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.077 hours/ns, 9.553 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.41     | 104.41     | 104.41     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038299   | 0.038299   | 0.038299   |   0.0 |  0.04
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.20858    | 0.20858    | 0.20858    |   0.0 |  0.20
Other   |            | 0.0198     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323212.0 ave      323212 max      323212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323212
Ave neighs/atom = 80.803000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84105    305.84105    67427.599    67427.599    102.01991    102.01991 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99136    308.99136    67511.889    67511.889   -545.01528   -545.01528 
Loop time of 106.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.613 hours/ns, 9.380 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.33     | 106.33     | 106.33     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058156   | 0.058156   | 0.058156   |   0.0 |  0.05
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.19756    | 0.19756    | 0.19756    |   0.0 |  0.19
Other   |            | 0.01944    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323152.0 ave      323152 max      323152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323152
Ave neighs/atom = 80.788000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.132922945938, Press = -186.968811246746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99136    308.99136    67511.889    67511.889   -545.01528   -545.01528 
    6000   -13108.827   -13108.827   -13270.895   -13270.895     313.5311     313.5311    67454.552    67454.552    -80.29049    -80.29049 
Loop time of 106.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.698 hours/ns, 9.353 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.65     | 106.65     | 106.65     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058469   | 0.058469   | 0.058469   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.18455    | 0.18455    | 0.18455    |   0.0 |  0.17
Other   |            | 0.01949    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323028.0 ave      323028 max      323028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323028
Ave neighs/atom = 80.757000
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 = 312.762119388923, Press = 31.0736813743352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13108.827   -13108.827   -13270.895   -13270.895     313.5311     313.5311    67454.552    67454.552    -80.29049    -80.29049 
    7000   -13109.975   -13109.975   -13273.111   -13273.111    315.59839    315.59839    67300.245    67300.245    1537.6321    1537.6321 
Loop time of 107.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.749 hours/ns, 9.337 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.88     | 106.88     | 106.88     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038989   | 0.038989   | 0.038989   |   0.0 |  0.04
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.16291    | 0.16291    | 0.16291    |   0.0 |  0.15
Other   |            | 0.0194     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323066.0 ave      323066 max      323066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323066
Ave neighs/atom = 80.766500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180326720956, Press = -9.31791316903334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13109.975   -13109.975   -13273.111   -13273.111    315.59839    315.59839    67300.245    67300.245    1537.6321    1537.6321 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77387    313.77387    67487.081    67487.081   -508.19221   -508.19221 
Loop time of 104.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.050 hours/ns, 9.562 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.31     | 104.31     | 104.31     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038465   | 0.038465   | 0.038465   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.19359    | 0.19359    | 0.19359    |   0.0 |  0.19
Other   |            | 0.03713    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323504.0 ave      323504 max      323504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323504
Ave neighs/atom = 80.876000
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 = 312.850385268891, Press = -10.6058419545334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77387    313.77387    67487.081    67487.081   -508.19221   -508.19221 
    9000   -13114.433   -13114.433   -13276.509   -13276.509    313.54598    313.54598    67465.527    67465.527   -604.55379   -604.55379 
Loop time of 106.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.622 hours/ns, 9.378 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.36     | 106.36     | 106.36     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038548   | 0.038548   | 0.038548   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.20301    | 0.20301    | 0.20301    |   0.0 |  0.19
Other   |            | 0.03935    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323026.0 ave      323026 max      323026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323026
Ave neighs/atom = 80.756500
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 = 312.670534360987, Press = 0.491174734510287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13114.433   -13114.433   -13276.509   -13276.509    313.54598    313.54598    67465.527    67465.527   -604.55379   -604.55379 
   10000    -13108.13    -13108.13   -13271.048   -13271.048    315.17755    315.17755    67422.413    67422.413    204.71763    204.71763 
Loop time of 106.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.678 hours/ns, 9.360 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.58     | 106.58     | 106.58     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038366   | 0.038366   | 0.038366   |   0.0 |  0.04
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.20244    | 0.20244    | 0.20244    |   0.0 |  0.19
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322964.0 ave      322964 max      322964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322964
Ave neighs/atom = 80.741000
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 = 312.46660357793, Press = 0.13057206985415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13108.13    -13108.13   -13271.048   -13271.048    315.17755    315.17755    67422.413    67422.413    204.71763    204.71763 
   11000   -13109.891   -13109.891   -13273.734   -13273.734    316.96502    316.96502    67421.914    67421.914    99.202352    99.202352 
Loop time of 108.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.058 hours/ns, 9.241 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.94     | 107.94     | 107.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038676   | 0.038676   | 0.038676   |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.21497    | 0.21497    | 0.21497    |   0.0 |  0.20
Other   |            | 0.01945    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323202.0 ave      323202 max      323202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323202
Ave neighs/atom = 80.800500
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 = 312.429904992629, Press = -3.78088234628445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13109.891   -13109.891   -13273.734   -13273.734    316.96502    316.96502    67421.914    67421.914    99.202352    99.202352 
   12000   -13108.149   -13108.149   -13269.985   -13269.985    313.08244    313.08244    67573.518    67573.518   -1368.5007   -1368.5007 
Loop time of 97.6655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.129 hours/ns, 10.239 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.445     | 97.445     | 97.445     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038419   | 0.038419   | 0.038419   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16289    | 0.16289    | 0.16289    |   0.0 |  0.17
Other   |            | 0.01943    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323200.0 ave      323200 max      323200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323200
Ave neighs/atom = 80.800000
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 = 312.831577423705, Press = -5.81060959735982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13108.149   -13108.149   -13269.985   -13269.985    313.08244    313.08244    67573.518    67573.518   -1368.5007   -1368.5007 
   13000   -13108.537   -13108.537   -13271.134   -13271.134    314.55581    314.55581    67492.606    67492.606   -547.00233   -547.00233 
Loop time of 99.0292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.508 hours/ns, 10.098 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.76      | 98.76      | 98.76      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059261   | 0.059261   | 0.059261   |   0.0 |  0.06
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.19024    | 0.19024    | 0.19024    |   0.0 |  0.19
Other   |            | 0.01965    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322576.0 ave      322576 max      322576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322576
Ave neighs/atom = 80.644000
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 = 312.887300148324, Press = 5.52222196909799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13108.537   -13108.537   -13271.134   -13271.134    314.55581    314.55581    67492.606    67492.606   -547.00233   -547.00233 
   14000   -13103.835   -13103.835   -13270.275   -13270.275    321.98829    321.98829    67393.493    67393.493    665.51246    665.51246 
Loop time of 96.9808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.939 hours/ns, 10.311 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.731     | 96.731     | 96.731     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038488   | 0.038488   | 0.038488   |   0.0 |  0.04
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.19188    | 0.19188    | 0.19188    |   0.0 |  0.20
Other   |            | 0.01946    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322932.0 ave      322932 max      322932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322932
Ave neighs/atom = 80.733000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158061671745, Press = -0.783015185517658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13103.835   -13103.835   -13270.275   -13270.275    321.98829    321.98829    67393.493    67393.493    665.51246    665.51246 
   15000   -13111.235   -13111.235   -13272.691   -13272.691    312.34739    312.34739    67454.362    67454.362   -227.06694   -227.06694 
Loop time of 91.1956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.947 ns/day, 25.332 hours/ns, 10.965 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.963     | 90.963     | 90.963     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038618   | 0.038618   | 0.038618   |   0.0 |  0.04
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.17429    | 0.17429    | 0.17429    |   0.0 |  0.19
Other   |            | 0.01954    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323292.0 ave      323292 max      323292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323292
Ave neighs/atom = 80.823000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.2224555007, Press = -3.12573344847122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13111.235   -13111.235   -13272.691   -13272.691    312.34739    312.34739    67454.362    67454.362   -227.06694   -227.06694 
   16000    -13103.88    -13103.88   -13266.859   -13266.859    315.29498    315.29498    67556.934    67556.934   -932.54391   -932.54391 
Loop time of 88.4911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.581 hours/ns, 11.301 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.268     | 88.268     | 88.268     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038833   | 0.038833   | 0.038833   |   0.0 |  0.04
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.16479    | 0.16479    | 0.16479    |   0.0 |  0.19
Other   |            | 0.01929    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323014.0 ave      323014 max      323014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323014
Ave neighs/atom = 80.753500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.350418943386, Press = 0.267938270242956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13103.88    -13103.88   -13266.859   -13266.859    315.29498    315.29498    67556.934    67556.934   -932.54391   -932.54391 
   17000   -13110.651   -13110.651   -13270.716   -13270.716    309.65485    309.65485    67391.148    67391.148    584.12458    584.12458 
Loop time of 88.1271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.480 hours/ns, 11.347 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.906     | 87.906     | 87.906     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038552   | 0.038552   | 0.038552   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.16329    | 0.16329    | 0.16329    |   0.0 |  0.19
Other   |            | 0.01944    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322790.0 ave      322790 max      322790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322790
Ave neighs/atom = 80.697500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.402589563676, Press = 3.14545902397432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13110.651   -13110.651   -13270.716   -13270.716    309.65485    309.65485    67391.148    67391.148    584.12458    584.12458 
   18000   -13108.242   -13108.242   -13271.198   -13271.198    315.25038    315.25038    67393.251    67393.251    605.24502    605.24502 
Loop time of 88.9979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.722 hours/ns, 11.236 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.756     | 88.756     | 88.756     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03872    | 0.03872    | 0.03872    |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.18344    | 0.18344    | 0.18344    |   0.0 |  0.21
Other   |            | 0.01942    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323386.0 ave      323386 max      323386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323386
Ave neighs/atom = 80.846500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.388717083345, Press = -1.48472078667988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13108.242   -13108.242   -13271.198   -13271.198    315.25038    315.25038    67393.251    67393.251    605.24502    605.24502 
   19000    -13111.91    -13111.91   -13273.248   -13273.248    312.11955    312.11955    67471.257    67471.257   -544.58557   -544.58557 
Loop time of 88.3877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.552 hours/ns, 11.314 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.167     | 88.167     | 88.167     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038385   | 0.038385   | 0.038385   |   0.0 |  0.04
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.16308    | 0.16308    | 0.16308    |   0.0 |  0.18
Other   |            | 0.0194     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323214.0 ave      323214 max      323214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323214
Ave neighs/atom = 80.803500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.264932756254, Press = -0.995626199338931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13111.91    -13111.91   -13273.248   -13273.248    312.11955    312.11955    67471.257    67471.257   -544.58557   -544.58557 
   20000   -13108.333   -13108.333   -13272.197   -13272.197    317.00691    317.00691    67454.077    67454.077   -184.44895   -184.44895 
Loop time of 89.0163 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.727 hours/ns, 11.234 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.792     | 88.792     | 88.792     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040275   | 0.040275   | 0.040275   |   0.0 |  0.05
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.16313    | 0.16313    | 0.16313    |   0.0 |  0.18
Other   |            | 0.02057    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322948.0 ave      322948 max      322948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322948
Ave neighs/atom = 80.737000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194309119197, Press = 0.202389130295668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13108.333   -13108.333   -13272.197   -13272.197    317.00691    317.00691    67454.077    67454.077   -184.44895   -184.44895 
   21000   -13108.103   -13108.103   -13268.923   -13268.923    311.11756    311.11756    67376.339    67376.339     882.3485     882.3485 
Loop time of 89.6097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.892 hours/ns, 11.160 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.366     | 89.366     | 89.366     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058481   | 0.058481   | 0.058481   |   0.0 |  0.07
Output  | 5.07e-05   | 5.07e-05   | 5.07e-05   |   0.0 |  0.00
Modify  | 0.16538    | 0.16538    | 0.16538    |   0.0 |  0.18
Other   |            | 0.01944    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322936.0 ave      322936 max      322936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322936
Ave neighs/atom = 80.734000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.173247851807, Press = -0.847761274858291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13108.103   -13108.103   -13268.923   -13268.923    311.11756    311.11756    67376.339    67376.339     882.3485     882.3485 
   22000   -13110.589   -13110.589   -13270.457   -13270.457    309.27499    309.27499    67532.903    67532.903   -1036.8179   -1036.8179 
Loop time of 88.7888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.664 hours/ns, 11.263 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.563     | 88.563     | 88.563     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041635   | 0.041635   | 0.041635   |   0.0 |  0.05
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.16498    | 0.16498    | 0.16498    |   0.0 |  0.19
Other   |            | 0.01949    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323238.0 ave      323238 max      323238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323238
Ave neighs/atom = 80.809500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.203768459183, Press = -4.75473063440721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13110.589   -13110.589   -13270.457   -13270.457    309.27499    309.27499    67532.903    67532.903   -1036.8179   -1036.8179 
   23000   -13106.973   -13106.973   -13267.475   -13267.475    310.50104    310.50104    67543.075    67543.075   -884.23247   -884.23247 
Loop time of 88.3091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.530 hours/ns, 11.324 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.088     | 88.088     | 88.088     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038344   | 0.038344   | 0.038344   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16378    | 0.16378    | 0.16378    |   0.0 |  0.19
Other   |            | 0.01938    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322718.0 ave      322718 max      322718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322718
Ave neighs/atom = 80.679500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.153399968188, Press = 1.0594047645017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13106.973   -13106.973   -13267.475   -13267.475    310.50104    310.50104    67543.075    67543.075   -884.23247   -884.23247 
   24000   -13110.411   -13110.411   -13273.624   -13273.624     315.7472     315.7472    67381.539    67381.539    583.74665    583.74665 
Loop time of 90.9199 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.256 hours/ns, 10.999 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.678     | 90.678     | 90.678     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038336   | 0.038336   | 0.038336   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.1843     | 0.1843     | 0.1843     |   0.0 |  0.20
Other   |            | 0.01957    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322782.0 ave      322782 max      322782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322782
Ave neighs/atom = 80.695500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097677566271, Press = 0.590037659261347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13110.411   -13110.411   -13273.624   -13273.624     315.7472     315.7472    67381.539    67381.539    583.74665    583.74665 
   25000   -13113.135   -13113.135   -13271.725   -13271.725    306.80434    306.80434    67396.783    67396.783    422.48068    422.48068 
Loop time of 89.8542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.960 hours/ns, 11.129 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.61      | 89.61      | 89.61      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038431   | 0.038431   | 0.038431   |   0.0 |  0.04
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.18356    | 0.18356    | 0.18356    |   0.0 |  0.20
Other   |            | 0.02206    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323320.0 ave      323320 max      323320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323320
Ave neighs/atom = 80.830000
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 = 312.994395134957, Press = -0.844480279657836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13113.135   -13113.135   -13271.725   -13271.725    306.80434    306.80434    67396.783    67396.783    422.48068    422.48068 
   26000   -13108.751   -13108.751   -13271.067   -13271.067    314.01143    314.01143    67480.556    67480.556   -420.48126   -420.48126 
Loop time of 89.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.826 hours/ns, 11.189 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.136     | 89.136     | 89.136     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05124    | 0.05124    | 0.05124    |   0.0 |  0.06
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.16676    | 0.16676    | 0.16676    |   0.0 |  0.19
Other   |            | 0.01935    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323310.0 ave      323310 max      323310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323310
Ave neighs/atom = 80.827500
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 = 312.990052309553, Press = -0.363077883898164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13108.751   -13108.751   -13271.067   -13271.067    314.01143    314.01143    67480.556    67480.556   -420.48126   -420.48126 
   27000   -13105.953   -13105.953   -13271.507   -13271.507    320.27662    320.27662     67422.61     67422.61    265.00116    265.00116 
Loop time of 87.9767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.438 hours/ns, 11.367 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.736     | 87.736     | 87.736     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038348   | 0.038348   | 0.038348   |   0.0 |  0.04
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.18264    | 0.18264    | 0.18264    |   0.0 |  0.21
Other   |            | 0.01926    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322914.0 ave      322914 max      322914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322914
Ave neighs/atom = 80.728500
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 = 312.984158960697, Press = 0.914613352598442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13105.953   -13105.953   -13271.507   -13271.507    320.27662    320.27662     67422.61     67422.61    265.00116    265.00116 
   28000   -13110.939   -13110.939   -13269.099   -13269.099    305.97158    305.97158    67353.668    67353.668    1109.8625    1109.8625 
Loop time of 89.9895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.997 hours/ns, 11.112 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.769     | 89.769     | 89.769     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038345   | 0.038345   | 0.038345   |   0.0 |  0.04
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16325    | 0.16325    | 0.16325    |   0.0 |  0.18
Other   |            | 0.01923    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323032.0 ave      323032 max      323032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323032
Ave neighs/atom = 80.758000
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 = 312.981354586632, Press = -1.55057030313971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13110.939   -13110.939   -13269.099   -13269.099    305.97158    305.97158    67353.668    67353.668    1109.8625    1109.8625 
   29000   -13108.263   -13108.263   -13269.048   -13269.048    311.05044    311.05044    67542.641    67542.641   -972.85975   -972.85975 
Loop time of 87.7374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.372 hours/ns, 11.398 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.494     | 87.494     | 87.494     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058869   | 0.058869   | 0.058869   |   0.0 |  0.07
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.16555    | 0.16555    | 0.16555    |   0.0 |  0.19
Other   |            | 0.01922    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323314.0 ave      323314 max      323314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323314
Ave neighs/atom = 80.828500
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 = 312.965284491089, Press = -1.06786383129191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13108.263   -13108.263   -13269.048   -13269.048    311.05044    311.05044    67542.641    67542.641   -972.85975   -972.85975 
   30000     -13113.7     -13113.7   -13274.649   -13274.649    311.36739    311.36739    67425.173    67425.173   -35.407982   -35.407982 
Loop time of 90.3385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.956 ns/day, 25.094 hours/ns, 11.069 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.097     | 90.097     | 90.097     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038299   | 0.038299   | 0.038299   |   0.0 |  0.04
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.18364    | 0.18364    | 0.18364    |   0.0 |  0.20
Other   |            | 0.01957    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322692.0 ave      322692 max      322692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322692
Ave neighs/atom = 80.673000
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 = 312.891575075362, Press = 0.63077173518768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000     -13113.7     -13113.7   -13274.649   -13274.649    311.36739    311.36739    67425.173    67425.173   -35.407982   -35.407982 
   31000   -13110.235   -13110.235   -13271.523   -13271.523    312.02294    312.02294    67405.375    67405.375    406.83057    406.83057 
Loop time of 83.9168 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.310 hours/ns, 11.917 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.694     | 83.694     | 83.694     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040215   | 0.040215   | 0.040215   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16316    | 0.16316    | 0.16316    |   0.0 |  0.19
Other   |            | 0.01925    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323174.0 ave      323174 max      323174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323174
Ave neighs/atom = 80.793500
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 = 312.874067500263, Press = -0.263963815998221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13110.235   -13110.235   -13271.523   -13271.523    312.02294    312.02294    67405.375    67405.375    406.83057    406.83057 
   32000   -13108.783   -13108.783   -13269.467   -13269.467    310.85525    310.85525    67479.086    67479.086   -358.43677   -358.43677 
Loop time of 83.9889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.330 hours/ns, 11.906 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.77      | 83.77      | 83.77      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038326   | 0.038326   | 0.038326   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16152    | 0.16152    | 0.16152    |   0.0 |  0.19
Other   |            | 0.01915    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323162.0 ave      323162 max      323162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323162
Ave neighs/atom = 80.790500
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 = 312.891265932435, Press = -0.652576703882197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13108.783   -13108.783   -13269.467   -13269.467    310.85525    310.85525    67479.086    67479.086   -358.43677   -358.43677 
   33000   -13103.222   -13103.222   -13267.205   -13267.205    317.23767    317.23767     67488.62     67488.62   -170.45528   -170.45528 
Loop time of 83.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.036 ns/day, 23.161 hours/ns, 11.993 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.161     | 83.161     | 83.161     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038361   | 0.038361   | 0.038361   |   0.0 |  0.05
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.16179    | 0.16179    | 0.16179    |   0.0 |  0.19
Other   |            | 0.01929    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322954.0 ave      322954 max      322954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322954
Ave neighs/atom = 80.738500
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 = 312.917185986469, Press = 0.15981158785884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13103.222   -13103.222   -13267.205   -13267.205    317.23767    317.23767     67488.62     67488.62   -170.45528   -170.45528 
   34000   -13110.301   -13110.301   -13269.233   -13269.233    307.46427    307.46427    67431.533    67431.533    240.19494    240.19494 
Loop time of 83.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.041 ns/day, 23.061 hours/ns, 12.045 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.802     | 82.802     | 82.802     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037767   | 0.037767   | 0.037767   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.16109    | 0.16109    | 0.16109    |   0.0 |  0.19
Other   |            | 0.01913    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323072.0 ave      323072 max      323072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323072
Ave neighs/atom = 80.768000
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 = 312.97212788718, Press = -0.306464966059343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13110.301   -13110.301   -13269.233   -13269.233    307.46427    307.46427    67431.533    67431.533    240.19494    240.19494 
   35000   -13104.563   -13104.563   -13268.959   -13268.959    318.03528    318.03528    67474.974    67474.974    -129.8835    -129.8835 
Loop time of 83.7584 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.266 hours/ns, 11.939 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.538     | 83.538     | 83.538     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038109   | 0.038109   | 0.038109   |   0.0 |  0.05
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.16258    | 0.16258    | 0.16258    |   0.0 |  0.19
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323002.0 ave      323002 max      323002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323002
Ave neighs/atom = 80.750500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.036471298684, Press = -0.34112479590225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13104.563   -13104.563   -13268.959   -13268.959    318.03528    318.03528    67474.974    67474.974    -129.8835    -129.8835 
   36000   -13109.917   -13109.917   -13270.247   -13270.247    310.17043    310.17043    67435.197    67435.197    148.51789    148.51789 
Loop time of 84.0855 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.028 ns/day, 23.357 hours/ns, 11.893 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.866     | 83.866     | 83.866     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03774    | 0.03774    | 0.03774    |   0.0 |  0.04
Output  | 5.15e-05   | 5.15e-05   | 5.15e-05   |   0.0 |  0.00
Modify  | 0.16216    | 0.16216    | 0.16216    |   0.0 |  0.19
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323088.0 ave      323088 max      323088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323088
Ave neighs/atom = 80.772000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67445.6019418236

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0