# 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 = 0.011 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_KimKimLee_2009_AlMg__MO_058537087384_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 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 = 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   -13298.806   -13298.806       -13440       -13440       273.15       273.15    66167.253    66167.253    2279.2357    2279.2357 
    1000   -13142.643   -13142.643   -13293.567   -13293.567    291.97237    291.97237    67223.723    67223.723    796.51666    796.51666 
Loop time of 120.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.587 hours/ns, 8.270 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.55     | 120.55     | 120.55     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06826    | 0.06826    | 0.06826    |   0.0 |  0.06
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.27896    | 0.27896    | 0.27896    |   0.0 |  0.23
Other   |            | 0.01868    |            |       |  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   -13142.643   -13142.643   -13293.567   -13293.567    291.97237    291.97237    67223.723    67223.723    796.51666    796.51666 
    2000   -13158.024   -13158.024   -13294.654   -13294.654     264.3213     264.3213    67217.302    67217.302     548.5469     548.5469 
Loop time of 122.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.125 hours/ns, 8.140 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.49     | 122.49     | 122.49     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038158   | 0.038158   | 0.038158   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.23826    | 0.23826    | 0.23826    |   0.0 |  0.19
Other   |            | 0.07915    |            |       |  0.06

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:      323510.0 ave      323510 max      323510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323510
Ave neighs/atom = 80.877500
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   -13158.024   -13158.024   -13294.654   -13294.654     264.3213     264.3213    67217.302    67217.302     548.5469     548.5469 
    3000   -13148.569   -13148.569   -13286.727   -13286.727    267.27541    267.27541    67264.825    67264.825    485.79871    485.79871 
Loop time of 124.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.549 hours/ns, 8.040 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.06     | 124.06     | 124.06     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078778   | 0.078778   | 0.078778   |   0.0 |  0.06
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.20262    | 0.20262    | 0.20262    |   0.0 |  0.16
Other   |            | 0.03873    |            |       |  0.03

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:      323620.0 ave      323620 max      323620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323620
Ave neighs/atom = 80.905000
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   -13148.569   -13148.569   -13286.727   -13286.727    267.27541    267.27541    67264.825    67264.825    485.79871    485.79871 
    4000    -13155.15    -13155.15   -13294.921   -13294.921    270.39709    270.39709    67251.479    67251.479    124.87675    124.87675 
Loop time of 126.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.084 hours/ns, 7.918 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.04     | 126.04     | 126.04     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03825    | 0.03825    | 0.03825    |   0.0 |  0.03
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.20297    | 0.20297    | 0.20297    |   0.0 |  0.16
Other   |            | 0.01861    |            |       |  0.01

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:      323480.0 ave      323480 max      323480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323480
Ave neighs/atom = 80.870000
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    -13155.15    -13155.15   -13294.921   -13294.921    270.39709    270.39709    67251.479    67251.479    124.87675    124.87675 
    5000     -13152.5     -13152.5   -13293.216   -13293.216    272.22618    272.22618    67249.256    67249.256    307.60016    307.60016 
Loop time of 133.971 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.214 hours/ns, 7.464 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.61     | 133.61     | 133.61     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058238   | 0.058238   | 0.058238   |   0.0 |  0.04
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.28733    | 0.28733    | 0.28733    |   0.0 |  0.21
Other   |            | 0.01872    |            |       |  0.01

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:      323308.0 ave      323308 max      323308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323308
Ave neighs/atom = 80.827000
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 = 274.980909931614, Press = 252.62108330982
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     -13152.5     -13152.5   -13293.216   -13293.216    272.22618    272.22618    67249.256    67249.256    307.60016    307.60016 
    6000   -13150.846   -13150.846   -13290.927   -13290.927    270.99449    270.99449    67245.185    67245.185    512.89628    512.89628 
Loop time of 115.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.212 hours/ns, 8.623 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.57     | 115.57     | 115.57     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080474   | 0.080474   | 0.080474   |   0.0 |  0.07
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.25348    | 0.25348    | 0.25348    |   0.0 |  0.22
Other   |            | 0.05875    |            |       |  0.05

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:      323684.0 ave      323684 max      323684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323684
Ave neighs/atom = 80.921000
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 = 272.680665166356, Press = 41.109362212751
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   -13150.846   -13150.846   -13290.927   -13290.927    270.99449    270.99449    67245.185    67245.185    512.89628    512.89628 
    7000   -13154.276   -13154.276   -13293.203   -13293.203    268.76433    268.76433    67254.082    67254.082    153.95151    153.95151 
Loop time of 116.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.447 hours/ns, 8.561 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.52     | 116.52     | 116.52     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038128   | 0.038128   | 0.038128   |   0.0 |  0.03
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.23289    | 0.23289    | 0.23289    |   0.0 |  0.20
Other   |            | 0.01866    |            |       |  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:      323410.0 ave      323410 max      323410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323410
Ave neighs/atom = 80.852500
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 = 273.170652872483, Press = 28.6957456772535
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   -13154.276   -13154.276   -13293.203   -13293.203    268.76433    268.76433    67254.082    67254.082    153.95151    153.95151 
    8000   -13151.428   -13151.428   -13294.172   -13294.172    276.14942    276.14942    67298.294    67298.294   -317.79722   -317.79722 
Loop time of 118.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.729 ns/day, 32.908 hours/ns, 8.441 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.14     | 118.14     | 118.14     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038406   | 0.038406   | 0.038406   |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.27395    | 0.27395    | 0.27395    |   0.0 |  0.23
Other   |            | 0.01875    |            |       |  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:      323348.0 ave      323348 max      323348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323348
Ave neighs/atom = 80.837000
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 = 272.958619260602, Press = 13.7004190636073
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   -13151.428   -13151.428   -13294.172   -13294.172    276.14942    276.14942    67298.294    67298.294   -317.79722   -317.79722 
    9000   -13152.828   -13152.828   -13295.295   -13295.295    275.61251    275.61251    67288.272    67288.272   -256.96951   -256.96951 
Loop time of 116.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.277 hours/ns, 8.606 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.85     | 115.85     | 115.85     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058223   | 0.058223   | 0.058223   |   0.0 |  0.05
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.26942    | 0.26942    | 0.26942    |   0.0 |  0.23
Other   |            | 0.01874    |            |       |  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:      323256.0 ave      323256 max      323256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323256
Ave neighs/atom = 80.814000
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 = 272.779282379548, Press = 7.77809755471317
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   -13152.828   -13152.828   -13295.295   -13295.295    275.61251    275.61251    67288.272    67288.272   -256.96951   -256.96951 
   10000   -13149.107   -13149.107   -13290.709   -13290.709    273.93852    273.93852    67298.696    67298.696   -66.669171   -66.669171 
Loop time of 120.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.343 hours/ns, 8.331 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.74     | 119.74     | 119.74     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058424   | 0.058424   | 0.058424   |   0.0 |  0.05
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.22294    | 0.22294    | 0.22294    |   0.0 |  0.19
Other   |            | 0.01879    |            |       |  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:      323260.0 ave      323260 max      323260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323260
Ave neighs/atom = 80.815000
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 = 272.629787332694, Press = 3.62836503080034
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   -13149.107   -13149.107   -13290.709   -13290.709    273.93852    273.93852    67298.696    67298.696   -66.669171   -66.669171 
   11000   -13154.954   -13154.954   -13295.291   -13295.291    271.49109    271.49109    67277.595    67277.595   -236.46146   -236.46146 
Loop time of 118.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.007 hours/ns, 8.416 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.5      | 118.5      | 118.5      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068332   | 0.068332   | 0.068332   |   0.0 |  0.06
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24214    | 0.24214    | 0.24214    |   0.0 |  0.20
Other   |            | 0.01841    |            |       |  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:      323178.0 ave      323178 max      323178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323178
Ave neighs/atom = 80.794500
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 = 272.737666727658, Press = 1.99806537387702
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   -13154.954   -13154.954   -13295.291   -13295.291    271.49109    271.49109    67277.595    67277.595   -236.46146   -236.46146 
   12000   -13150.595   -13150.595   -13292.457   -13292.457    274.44161    274.44161    67300.348    67300.348   -184.13692   -184.13692 
Loop time of 112.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.768 ns/day, 31.238 hours/ns, 8.892 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.15     | 112.15     | 112.15     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078952   | 0.078952   | 0.078952   |   0.0 |  0.07
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.205      | 0.205      | 0.205      |   0.0 |  0.18
Other   |            | 0.01872    |            |       |  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:      323306.0 ave      323306 max      323306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323306
Ave neighs/atom = 80.826500
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 = 272.723426282434, Press = 2.48356255640193
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   -13150.595   -13150.595   -13292.457   -13292.457    274.44161    274.44161    67300.348    67300.348   -184.13692   -184.13692 
   13000   -13158.918   -13158.918   -13297.587   -13297.587    268.26483    268.26483     67278.01     67278.01   -387.04182   -387.04182 
Loop time of 111.349 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.930 hours/ns, 8.981 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.11     | 111.11     | 111.11     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037882   | 0.037882   | 0.037882   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.18236    | 0.18236    | 0.18236    |   0.0 |  0.16
Other   |            | 0.01851    |            |       |  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:      323170.0 ave      323170 max      323170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323170
Ave neighs/atom = 80.792500
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 = 272.609831535533, Press = 2.87494559724396
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   -13158.918   -13158.918   -13297.587   -13297.587    268.26483    268.26483     67278.01     67278.01   -387.04182   -387.04182 
   14000   -13150.105   -13150.105   -13291.811   -13291.811    274.14009    274.14009    67341.138    67341.138   -671.65692   -671.65692 
Loop time of 110.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.717 hours/ns, 9.043 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    | 110.22     | 110.22     | 110.22     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038746   | 0.038746   | 0.038746   |   0.0 |  0.04
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.30617    | 0.30617    | 0.30617    |   0.0 |  0.28
Other   |            | 0.01887    |            |       |  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 = 272.603101228926, Press = 1.1867363408157
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   -13150.105   -13150.105   -13291.811   -13291.811    274.14009    274.14009    67341.138    67341.138   -671.65692   -671.65692 
   15000   -13156.683   -13156.683   -13294.549   -13294.549    266.71095    266.71095    67347.828    67347.828    -1012.392    -1012.392 
Loop time of 101.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.848 ns/day, 28.305 hours/ns, 9.814 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.64     | 101.64     | 101.64     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03831    | 0.03831    | 0.03831    |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.18249    | 0.18249    | 0.18249    |   0.0 |  0.18
Other   |            | 0.03856    |            |       |  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:      323074.0 ave      323074 max      323074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323074
Ave neighs/atom = 80.768500
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 = 272.519500251352, Press = -0.779163064292734
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   -13156.683   -13156.683   -13294.549   -13294.549    266.71095    266.71095    67347.828    67347.828    -1012.392    -1012.392 
   16000   -13150.456   -13150.456   -13291.126   -13291.126    272.13458    272.13458    67363.825    67363.825   -886.05442   -886.05442 
Loop time of 100.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.957 hours/ns, 9.936 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    | 100.4      | 100.4      | 100.4      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03827    | 0.03827    | 0.03827    |   0.0 |  0.04
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.18372    | 0.18372    | 0.18372    |   0.0 |  0.18
Other   |            | 0.01871    |            |       |  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:      323000.0 ave      323000 max      323000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323000
Ave neighs/atom = 80.750000
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 = 272.515941199271, Press = -1.50264959983773
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   -13150.456   -13150.456   -13291.126   -13291.126    272.13458    272.13458    67363.825    67363.825   -886.05442   -886.05442 
   17000   -13153.263   -13153.263    -13293.88    -13293.88    272.03269    272.03269    67293.779    67293.779   -254.64674   -254.64674 
Loop time of 96.9312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.925 hours/ns, 10.317 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.653     | 96.653     | 96.653     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037687   | 0.037687   | 0.037687   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.22168    | 0.22168    | 0.22168    |   0.0 |  0.23
Other   |            | 0.01848    |            |       |  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:      323098.0 ave      323098 max      323098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323098
Ave neighs/atom = 80.774500
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 = 272.447378595872, Press = -0.367809218603829
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   -13153.263   -13153.263    -13293.88    -13293.88    272.03269    272.03269    67293.779    67293.779   -254.64674   -254.64674 
   18000    -13150.27    -13150.27   -13292.642   -13292.642    275.42707    275.42707    67266.749    67266.749     207.7462     207.7462 
Loop time of 92.0886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.938 ns/day, 25.580 hours/ns, 10.859 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.867     | 91.867     | 91.867     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038563   | 0.038563   | 0.038563   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.16396    | 0.16396    | 0.16396    |   0.0 |  0.18
Other   |            | 0.01868    |            |       |  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 = 272.435480506916, Press = -0.158563329466732
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    -13150.27    -13150.27   -13292.642   -13292.642    275.42707    275.42707    67266.749    67266.749     207.7462     207.7462 
   19000   -13148.043   -13148.043   -13289.747   -13289.747    274.13667    274.13667    67247.069    67247.069    651.52026    651.52026 
Loop time of 91.9612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.940 ns/day, 25.545 hours/ns, 10.874 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.658     | 91.658     | 91.658     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038169   | 0.038169   | 0.038169   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.22598    | 0.22598    | 0.22598    |   0.0 |  0.25
Other   |            | 0.03881    |            |       |  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:      323516.0 ave      323516 max      323516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323516
Ave neighs/atom = 80.879000
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 = 272.464336266562, Press = 0.526716687279256
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   -13148.043   -13148.043   -13289.747   -13289.747    274.13667    274.13667    67247.069    67247.069    651.52026    651.52026 
   20000   -13152.703   -13152.703   -13290.511   -13290.511    266.59844    266.59844    67202.937    67202.937    982.33473    982.33473 
Loop time of 93.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.920 ns/day, 26.098 hours/ns, 10.644 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.711     | 93.711     | 93.711     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038481   | 0.038481   | 0.038481   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18529    | 0.18529    | 0.18529    |   0.0 |  0.20
Other   |            | 0.01874    |            |       |  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:      323408.0 ave      323408 max      323408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323408
Ave neighs/atom = 80.852000
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 = 272.625904660137, Press = 0.871055026293349
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   -13152.703   -13152.703   -13290.511   -13290.511    266.59844    266.59844    67202.937    67202.937    982.33473    982.33473 
   21000   -13149.421   -13149.421   -13291.078   -13291.078     274.0454     274.0454    67172.928    67172.928    1319.9664    1319.9664 
Loop time of 91.8197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.941 ns/day, 25.505 hours/ns, 10.891 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.579     | 91.579     | 91.579     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038498   | 0.038498   | 0.038498   |   0.0 |  0.04
Output  | 6.62e-05   | 6.62e-05   | 6.62e-05   |   0.0 |  0.00
Modify  | 0.16383    | 0.16383    | 0.16383    |   0.0 |  0.18
Other   |            | 0.03866    |            |       |  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:      323616.0 ave      323616 max      323616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323616
Ave neighs/atom = 80.904000
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 = 272.667477357997, Press = 1.60798710689465
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   -13149.421   -13149.421   -13291.078   -13291.078     274.0454     274.0454    67172.928    67172.928    1319.9664    1319.9664 
   22000   -13153.475   -13153.475   -13293.725   -13293.725    271.32218    271.32218     67153.86     67153.86    1316.0161    1316.0161 
Loop time of 98.9515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.873 ns/day, 27.487 hours/ns, 10.106 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.681     | 98.681     | 98.681     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059653   | 0.059653   | 0.059653   |   0.0 |  0.06
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.19103    | 0.19103    | 0.19103    |   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:      323784.0 ave      323784 max      323784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323784
Ave neighs/atom = 80.946000
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 = 272.714778155643, Press = 2.30359893805311
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   -13153.475   -13153.475   -13293.725   -13293.725    271.32218    271.32218     67153.86     67153.86    1316.0161    1316.0161 
   23000   -13148.681   -13148.681    -13291.17    -13291.17    275.65493    275.65493    67256.541    67256.541    365.57951    365.57951 
Loop time of 95.9506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.653 hours/ns, 10.422 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.728     | 95.728     | 95.728     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038796   | 0.038796   | 0.038796   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.16473    | 0.16473    | 0.16473    |   0.0 |  0.17
Other   |            | 0.01883    |            |       |  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:      323598.0 ave      323598 max      323598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323598
Ave neighs/atom = 80.899500
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 = 272.801937185614, Press = 1.53382183505981
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   -13148.681   -13148.681    -13291.17    -13291.17    275.65493    275.65493    67256.541    67256.541    365.57951    365.57951 
   24000   -13152.424   -13152.424   -13293.456   -13293.456    272.83669    272.83669    67279.313    67279.313   -53.894347   -53.894347 
Loop time of 97.6375 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.122 hours/ns, 10.242 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.286     | 97.286     | 97.286     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059682   | 0.059682   | 0.059682   |   0.0 |  0.06
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.27221    | 0.27221    | 0.27221    |   0.0 |  0.28
Other   |            | 0.01919    |            |       |  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:      323556.0 ave      323556 max      323556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323556
Ave neighs/atom = 80.889000
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 = 272.850766716073, Press = 1.15161369656825
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   -13152.424   -13152.424   -13293.456   -13293.456    272.83669    272.83669    67279.313    67279.313   -53.894347   -53.894347 
   25000   -13148.086   -13148.086   -13290.725   -13290.725     275.9445     275.9445    67303.161    67303.161   -138.34178   -138.34178 
Loop time of 95.7579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.493     | 95.493     | 95.493     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040053   | 0.040053   | 0.040053   |   0.0 |  0.04
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.20542    | 0.20542    | 0.20542    |   0.0 |  0.21
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:      323306.0 ave      323306 max      323306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323306
Ave neighs/atom = 80.826500
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 = 272.957062701399, Press = 0.335624047337263
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   -13148.086   -13148.086   -13290.725   -13290.725     275.9445     275.9445    67303.161    67303.161   -138.34178   -138.34178 
   26000   -13153.454   -13153.454   -13294.167   -13294.167    272.21862    272.21862    67258.494    67258.494    130.47411    130.47411 
Loop time of 94.9164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.910 ns/day, 26.366 hours/ns, 10.536 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.609     | 94.609     | 94.609     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059956   | 0.059956   | 0.059956   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.22833    | 0.22833    | 0.22833    |   0.0 |  0.24
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:      323252.0 ave      323252 max      323252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323252
Ave neighs/atom = 80.813000
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 = 272.967703096086, Press = 0.375146756834
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   -13153.454   -13153.454   -13294.167   -13294.167    272.21862    272.21862    67258.494    67258.494    130.47411    130.47411 
   27000   -13151.064   -13151.064   -13293.095   -13293.095    274.76924    274.76924    67247.422    67247.422    317.82147    317.82147 
Loop time of 95.7568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.51      | 95.51      | 95.51      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059854   | 0.059854   | 0.059854   |   0.0 |  0.06
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.16791    | 0.16791    | 0.16791    |   0.0 |  0.18
Other   |            | 0.01947    |            |       |  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:      323346.0 ave      323346 max      323346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323346
Ave neighs/atom = 80.836500
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 = 273.055515665168, Press = -0.48395002892583
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   -13151.064   -13151.064   -13293.095   -13293.095    274.76924    274.76924    67247.422    67247.422    317.82147    317.82147 
   28000   -13148.354   -13148.354   -13289.702   -13289.702    273.44672    273.44672    67235.758    67235.758     715.6806     715.6806 
Loop time of 94.7358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.315 hours/ns, 10.556 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.504     | 94.504     | 94.504     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040151   | 0.040151   | 0.040151   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.17137    | 0.17137    | 0.17137    |   0.0 |  0.18
Other   |            | 0.0199     |            |       |  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:      323530.0 ave      323530 max      323530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323530
Ave neighs/atom = 80.882500
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 = 273.083194276445, Press = -0.440253078496758
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   -13148.354   -13148.354   -13289.702   -13289.702    273.44672    273.44672    67235.758    67235.758     715.6806     715.6806 
   29000   -13154.569   -13154.569   -13294.056   -13294.056    269.84597    269.84597    67193.085    67193.085    862.64495    862.64495 
Loop time of 98.3984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.878 ns/day, 27.333 hours/ns, 10.163 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.129     | 98.129     | 98.129     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060284   | 0.060284   | 0.060284   |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.18989    | 0.18989    | 0.18989    |   0.0 |  0.19
Other   |            | 0.0196     |            |       |  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:      323656.0 ave      323656 max      323656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323656
Ave neighs/atom = 80.914000
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 = 273.111757356399, Press = -0.407171262975009
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   -13154.569   -13154.569   -13294.056   -13294.056    269.84597    269.84597    67193.085    67193.085    862.64495    862.64495 
   30000   -13150.084   -13150.084   -13292.142   -13292.142    274.82021    274.82021    67191.839    67191.839     1043.481     1043.481 
Loop time of 97.4284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.887 ns/day, 27.063 hours/ns, 10.264 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.119     | 97.119     | 97.119     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039859   | 0.039859   | 0.039859   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.2505     | 0.2505     | 0.2505     |   0.0 |  0.26
Other   |            | 0.01948    |            |       |  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:      323628.0 ave      323628 max      323628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323628
Ave neighs/atom = 80.907000
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
67274.6873625129

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0