# 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 4.073291137814522*${_u_distance}
variable latticeconst_converted equal 4.073291137814522*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07329113781452
Lattice spacing in x,y,z = 4.07329 4.07329 4.07329
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7329 40.7329 40.7329)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000709057 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ag__MO_111986436268_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67582.8273956904    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*1*${_u_distance})
variable      V0_metal equal 67582.8273956904/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67582.8273956904*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67582.8273956904 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 12.3491
  ghost atom cutoff = 12.3491
  binsize = 6.17455, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.3491
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11865.222   -11865.222   -12016.754   -12016.754       293.15       293.15    67582.827    67582.827    2394.8855    2394.8855 
    1000   -11701.855   -11701.855   -11857.171   -11857.171    300.46821    300.46821    68379.423    68379.423    -850.4046    -850.4046 
Loop time of 38.5201 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.243 ns/day, 10.700 hours/ns, 25.960 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.232     | 38.232     | 38.232     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089799   | 0.089799   | 0.089799   |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.17364    | 0.17364    | 0.17364    |   0.0 |  0.45
Other   |            | 0.02496    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.832e+06 ave 1.832e+06 max 1.832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832000
Ave neighs/atom = 458
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11701.855   -11701.855   -11857.171   -11857.171    300.46821    300.46821    68379.423    68379.423    -850.4046    -850.4046 
    2000   -11715.126   -11715.126   -11867.582   -11867.582    294.93821    294.93821    68287.377    68287.377   -73.489305   -73.489305 
Loop time of 36.2676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.382 ns/day, 10.074 hours/ns, 27.573 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.999     | 35.999     | 35.999     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081558   | 0.081558   | 0.081558   |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.16361    | 0.16361    | 0.16361    |   0.0 |  0.45
Other   |            | 0.02293    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13486 ave 13486 max 13486 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.808e+06 ave 1.808e+06 max 1.808e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808000
Ave neighs/atom = 452
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11715.126   -11715.126   -11867.582   -11867.582    294.93821    294.93821    68287.377    68287.377   -73.489305   -73.489305 
    3000   -11709.673   -11709.673   -11862.796   -11862.796    296.22656    296.22656    68316.623    68316.623   -256.58951   -256.58951 
Loop time of 40.4381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.137 ns/day, 11.233 hours/ns, 24.729 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.137     | 40.137     | 40.137     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088414   | 0.088414   | 0.088414   |   0.0 |  0.22
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.18799    | 0.18799    | 0.18799    |   0.0 |  0.46
Other   |            | 0.02479    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13573 ave 13573 max 13573 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81116e+06 ave 1.81116e+06 max 1.81116e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811160
Ave neighs/atom = 452.79
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11709.673   -11709.673   -11862.796   -11862.796    296.22656    296.22656    68316.623    68316.623   -256.58951   -256.58951 
    4000   -11709.429   -11709.429   -11859.875   -11859.875    291.04835    291.04835    68342.906    68342.906   -550.69591   -550.69591 
Loop time of 83.8854 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.302 hours/ns, 11.921 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.199     | 83.199     | 83.199     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1804     | 0.1804     | 0.1804     |   0.0 |  0.22
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.47516    | 0.47516    | 0.47516    |   0.0 |  0.57
Other   |            | 0.03085    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13538 ave 13538 max 13538 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.8095e+06 ave 1.8095e+06 max 1.8095e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809500
Ave neighs/atom = 452.375
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11709.429   -11709.429   -11859.875   -11859.875    291.04835    291.04835    68342.906    68342.906   -550.69591   -550.69591 
    5000   -11714.005   -11714.005   -11863.094   -11863.094    288.42237    288.42237    68246.621    68246.621     715.4129     715.4129 
Loop time of 83.8162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.031 ns/day, 23.282 hours/ns, 11.931 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.278     | 83.278     | 83.278     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20538    | 0.20538    | 0.20538    |   0.0 |  0.25
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30138    | 0.30138    | 0.30138    |   0.0 |  0.36
Other   |            | 0.03157    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13523 ave 13523 max 13523 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80919e+06 ave 1.80919e+06 max 1.80919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809190
Ave neighs/atom = 452.298
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 = 290.881889007968, Press = 648.736127723628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11714.005   -11714.005   -11863.094   -11863.094    288.42237    288.42237    68246.621    68246.621     715.4129     715.4129 
    6000   -11709.708   -11709.708   -11862.389   -11862.389    295.37102    295.37102    68265.556    68265.556    521.97705    521.97705 
Loop time of 96.0572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.683 hours/ns, 10.410 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.354     | 95.354     | 95.354     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18869    | 0.18869    | 0.18869    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45155    | 0.45155    | 0.45155    |   0.0 |  0.47
Other   |            | 0.06251    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13601 ave 13601 max 13601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81184e+06 ave 1.81184e+06 max 1.81184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811844
Ave neighs/atom = 452.961
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.426254929945, Press = -2.8121954178506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11709.708   -11709.708   -11862.389   -11862.389    295.37102    295.37102    68265.556    68265.556    521.97705    521.97705 
    7000   -11711.024   -11711.024   -11862.529   -11862.529    293.09546    293.09546    68371.076    68371.076   -1038.1897   -1038.1897 
Loop time of 110.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.762 hours/ns, 9.030 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.95     | 109.95     | 109.95     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28362    | 0.28362    | 0.28362    |   0.0 |  0.26
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.3978     | 0.3978     | 0.3978     |   0.0 |  0.36
Other   |            | 0.1099     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13646 ave 13646 max 13646 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81123e+06 ave 1.81123e+06 max 1.81123e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811228
Ave neighs/atom = 452.807
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 = 292.957176524454, Press = 14.3178109910314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11711.024   -11711.024   -11862.529   -11862.529    293.09546    293.09546    68371.076    68371.076   -1038.1897   -1038.1897 
    8000   -11709.757   -11709.757   -11860.635   -11860.635    291.88409    291.88409    68277.979    68277.979    411.91332    411.91332 
Loop time of 116.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.446 hours/ns, 8.561 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.06     | 116.06     | 116.06     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22199    | 0.22199    | 0.22199    |   0.0 |  0.19
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.48112    | 0.48112    | 0.48112    |   0.0 |  0.41
Other   |            | 0.04602    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13538 ave 13538 max 13538 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80849e+06 ave 1.80849e+06 max 1.80849e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808486
Ave neighs/atom = 452.122
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 = 292.983569699936, Press = 16.7061227912058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11709.757   -11709.757   -11860.635   -11860.635    291.88409    291.88409    68277.979    68277.979    411.91332    411.91332 
    9000   -11714.636   -11714.636   -11863.902   -11863.902    288.76559    288.76559    68298.666    68298.666   -94.048338   -94.048338 
Loop time of 108.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.205 hours/ns, 9.196 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.02     | 108.02     | 108.02     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19784    | 0.19784    | 0.19784    |   0.0 |  0.18
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.45549    | 0.45549    | 0.45549    |   0.0 |  0.42
Other   |            | 0.07015    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13544 ave 13544 max 13544 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81063e+06 ave 1.81063e+06 max 1.81063e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810626
Ave neighs/atom = 452.656
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 = 292.910385833925, Press = 3.0831936370363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11714.636   -11714.636   -11863.902   -11863.902    288.76559    288.76559    68298.666    68298.666   -94.048338   -94.048338 
   10000    -11706.04    -11706.04   -11861.542   -11861.542     300.8294     300.8294    68337.567    68337.567   -450.35779   -450.35779 
Loop time of 105.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.225 hours/ns, 9.505 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.5      | 104.5      | 104.5      |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22333    | 0.22333    | 0.22333    |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.40921    | 0.40921    | 0.40921    |   0.0 |  0.39
Other   |            | 0.0754     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13539 ave 13539 max 13539 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81028e+06 ave 1.81028e+06 max 1.81028e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810278
Ave neighs/atom = 452.57
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 = 292.886594562684, Press = 6.9696851252489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11706.04    -11706.04   -11861.542   -11861.542     300.8294     300.8294    68337.567    68337.567   -450.35779   -450.35779 
   11000   -11714.242   -11714.242     -11864.3     -11864.3    290.29729    290.29729    68266.968    68266.968    383.46448    383.46448 
Loop time of 101.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.170 hours/ns, 9.861 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.6      | 100.6      | 100.6      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2107     | 0.2107     | 0.2107     |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.503      | 0.503      | 0.503      |   0.0 |  0.50
Other   |            | 0.09522    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13500 ave 13500 max 13500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80916e+06 ave 1.80916e+06 max 1.80916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809156
Ave neighs/atom = 452.289
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 = 293.011846728723, Press = 8.03782447241598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11714.242   -11714.242     -11864.3     -11864.3    290.29729    290.29729    68266.968    68266.968    383.46448    383.46448 
   12000   -11707.675   -11707.675   -11860.936   -11860.936    296.49306    296.49306    68260.115    68260.115     732.3696     732.3696 
Loop time of 107.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.811 hours/ns, 9.318 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21365    | 0.21365    | 0.21365    |   0.0 |  0.20
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.43546    | 0.43546    | 0.43546    |   0.0 |  0.41
Other   |            | 0.07752    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13598 ave 13598 max 13598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81143e+06 ave 1.81143e+06 max 1.81143e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811430
Ave neighs/atom = 452.858
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 = 293.214079988281, Press = -0.215858359571276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11707.675   -11707.675   -11860.936   -11860.936    296.49306    296.49306    68260.115    68260.115     732.3696     732.3696 
   13000    -11710.46    -11710.46   -11862.279   -11862.279    293.70572    293.70572    68385.382    68385.382   -1236.0582   -1236.0582 
Loop time of 106.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.532 hours/ns, 9.406 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.47     | 105.47     | 105.47     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18141    | 0.18141    | 0.18141    |   0.0 |  0.17
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.56451    | 0.56451    | 0.56451    |   0.0 |  0.53
Other   |            | 0.09765    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13646 ave 13646 max 13646 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81149e+06 ave 1.81149e+06 max 1.81149e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811488
Ave neighs/atom = 452.872
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 = 293.23267893846, Press = 4.20397616827073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -11710.46    -11710.46   -11862.279   -11862.279    293.70572    293.70572    68385.382    68385.382   -1236.0582   -1236.0582 
   14000   -11708.985   -11708.985   -11861.287   -11861.287    294.64012    294.64012    68248.477    68248.477    857.69323    857.69323 
Loop time of 100.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.859 ns/day, 27.938 hours/ns, 9.943 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.81      | 99.81      | 99.81      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21892    | 0.21892    | 0.21892    |   0.0 |  0.22
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47773    | 0.47773    | 0.47773    |   0.0 |  0.47
Other   |            | 0.07026    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13617 ave 13617 max 13617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.8086e+06 ave 1.8086e+06 max 1.8086e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808602
Ave neighs/atom = 452.151
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 = 293.102559556654, Press = 5.62731414806251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11708.985   -11708.985   -11861.287   -11861.287    294.64012    294.64012    68248.477    68248.477    857.69323    857.69323 
   15000   -11712.932   -11712.932   -11863.083   -11863.083    290.47762    290.47762    68292.002    68292.002    87.884386    87.884386 
Loop time of 117.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.747 hours/ns, 8.482 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.03     | 117.03     | 117.03     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20841    | 0.20841    | 0.20841    |   0.0 |  0.18
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.54254    | 0.54254    | 0.54254    |   0.0 |  0.46
Other   |            | 0.1114     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13630 ave 13630 max 13630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81165e+06 ave 1.81165e+06 max 1.81165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811652
Ave neighs/atom = 452.913
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 = 293.098470962306, Press = 1.59058067662908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11712.932   -11712.932   -11863.083   -11863.083    290.47762    290.47762    68292.002    68292.002    87.884386    87.884386 
   16000   -11707.924   -11707.924   -11861.665   -11861.665    297.42288    297.42288      68334.1      68334.1   -430.35117   -430.35117 
Loop time of 130.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.147 hours/ns, 7.685 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.15     | 129.15     | 129.15     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27763    | 0.27763    | 0.27763    |   0.0 |  0.21
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.63709    | 0.63709    | 0.63709    |   0.0 |  0.49
Other   |            | 0.06698    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13576 ave 13576 max 13576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81049e+06 ave 1.81049e+06 max 1.81049e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810490
Ave neighs/atom = 452.623
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 = 292.999673910393, Press = 3.10398784821349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11707.924   -11707.924   -11861.665   -11861.665    297.42288    297.42288      68334.1      68334.1   -430.35117   -430.35117 
   17000   -11712.122   -11712.122   -11863.174   -11863.174    292.22069    292.22069     68279.11     68279.11    273.71869    273.71869 
Loop time of 116.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.448 hours/ns, 8.561 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.97     | 115.97     | 115.97     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20306    | 0.20306    | 0.20306    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58862    | 0.58862    | 0.58862    |   0.0 |  0.50
Other   |            | 0.05588    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13535 ave 13535 max 13535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.8095e+06 ave 1.8095e+06 max 1.8095e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809496
Ave neighs/atom = 452.374
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 = 293.076525792219, Press = 1.46064612819872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11712.122   -11712.122   -11863.174   -11863.174    292.22069    292.22069     68279.11     68279.11    273.71869    273.71869 
   18000   -11711.426   -11711.426   -11863.763   -11863.763    294.70653    294.70653    68373.129    68373.129   -1137.1359   -1137.1359 
Loop time of 113.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.543 hours/ns, 8.806 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.7      | 112.7      | 112.7      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25583    | 0.25583    | 0.25583    |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.55531    | 0.55531    | 0.55531    |   0.0 |  0.49
Other   |            | 0.0455     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13534 ave 13534 max 13534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81083e+06 ave 1.81083e+06 max 1.81083e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810828
Ave neighs/atom = 452.707
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 = 293.092088193906, Press = 2.5580245925821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11711.426   -11711.426   -11863.763   -11863.763    294.70653    294.70653    68373.129    68373.129   -1137.1359   -1137.1359 
   19000   -11708.095   -11708.095   -11859.158   -11859.158     292.2412     292.2412    68211.466    68211.466    1505.3587    1505.3587 
Loop time of 109.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.398 hours/ns, 9.138 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.65     | 108.65     | 108.65     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18455    | 0.18455    | 0.18455    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.52085    | 0.52085    | 0.52085    |   0.0 |  0.48
Other   |            | 0.07414    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13560 ave 13560 max 13560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80877e+06 ave 1.80877e+06 max 1.80877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808770
Ave neighs/atom = 452.192
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 = 293.138986949775, Press = 4.63254168497192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11708.095   -11708.095   -11859.158   -11859.158     292.2412     292.2412    68211.466    68211.466    1505.3587    1505.3587 
   20000   -11711.416   -11711.416   -11864.897   -11864.897      296.918      296.918     68274.32     68274.32     279.7795     279.7795 
Loop time of 135.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.719 hours/ns, 7.364 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.82     | 134.82     | 134.82     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36448    | 0.36448    | 0.36448    |   0.0 |  0.27
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.57466    | 0.57466    | 0.57466    |   0.0 |  0.42
Other   |            | 0.0314     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13694 ave 13694 max 13694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81213e+06 ave 1.81213e+06 max 1.81213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1812132
Ave neighs/atom = 453.033
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 = 293.274011105409, Press = -0.740473598511143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11711.416   -11711.416   -11864.897   -11864.897      296.918      296.918     68274.32     68274.32     279.7795     279.7795 
   21000   -11712.595   -11712.595   -11863.643   -11863.643    292.21282    292.21282    68363.412    68363.412   -981.44871   -981.44871 
Loop time of 104.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.047 hours/ns, 9.563 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.71     | 103.71     | 103.71     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32142    | 0.32142    | 0.32142    |   0.0 |  0.31
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46258    | 0.46258    | 0.46258    |   0.0 |  0.44
Other   |            | 0.07012    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13695 ave 13695 max 13695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81114e+06 ave 1.81114e+06 max 1.81114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811138
Ave neighs/atom = 452.784
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 = 293.298729707307, Press = 1.92030103085423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11712.595   -11712.595   -11863.643   -11863.643    292.21282    292.21282    68363.412    68363.412   -981.44871   -981.44871 
   22000   -11710.527   -11710.527   -11863.107   -11863.107    295.17791    295.17791    68271.352    68271.352    407.91171    407.91171 
Loop time of 111.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.101 hours/ns, 8.931 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.04     | 111.04     | 111.04     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27114    | 0.27114    | 0.27114    |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.59963    | 0.59963    | 0.59963    |   0.0 |  0.54
Other   |            | 0.05159    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13603 ave 13603 max 13603 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80916e+06 ave 1.80916e+06 max 1.80916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809164
Ave neighs/atom = 452.291
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 = 293.215777123702, Press = 2.69406532405131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11710.527   -11710.527   -11863.107   -11863.107    295.17791    295.17791    68271.352    68271.352    407.91171    407.91171 
   23000   -11716.585   -11716.585   -11866.427   -11866.427     289.8797     289.8797    68275.828    68275.828     135.0096     135.0096 
Loop time of 115.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.087 hours/ns, 8.657 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.82     | 114.82     | 114.82     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19941    | 0.19941    | 0.19941    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44672    | 0.44672    | 0.44672    |   0.0 |  0.39
Other   |            | 0.05298    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13621 ave 13621 max 13621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81114e+06 ave 1.81114e+06 max 1.81114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811138
Ave neighs/atom = 452.784
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 = 293.180304012318, Press = 0.340473704290281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11716.585   -11716.585   -11866.427   -11866.427     289.8797     289.8797    68275.828    68275.828     135.0096     135.0096 
   24000   -11712.984   -11712.984   -11863.743   -11863.743    291.65208    291.65208    68337.784    68337.784   -616.45293   -616.45293 
Loop time of 119.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.724 ns/day, 33.137 hours/ns, 8.383 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.13     | 118.13     | 118.13     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43857    | 0.43857    | 0.43857    |   0.0 |  0.37
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.64769    | 0.64769    | 0.64769    |   0.0 |  0.54
Other   |            | 0.0742     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13662 ave 13662 max 13662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81165e+06 ave 1.81165e+06 max 1.81165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811652
Ave neighs/atom = 452.913
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 = 293.154136643942, Press = 2.00012481654984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11712.984   -11712.984   -11863.743   -11863.743    291.65208    291.65208    68337.784    68337.784   -616.45293   -616.45293 
   25000   -11706.466   -11706.466   -11863.763   -11863.763    304.30275    304.30275    68274.659    68274.659    411.30048    411.30048 
Loop time of 102.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.505 hours/ns, 9.745 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.98     | 101.98     | 101.98     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17994    | 0.17994    | 0.17994    |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.38657    | 0.38657    | 0.38657    |   0.0 |  0.38
Other   |            | 0.07519    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13619 ave 13619 max 13619 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81003e+06 ave 1.81003e+06 max 1.81003e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810026
Ave neighs/atom = 452.507
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 = 293.24491470716, Press = 1.4042652777262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11706.466   -11706.466   -11863.763   -11863.763    304.30275    304.30275    68274.659    68274.659    411.30048    411.30048 
   26000   -11712.695   -11712.695    -11864.31    -11864.31    293.31014    293.31014    68293.643    68293.643   -8.3220244   -8.3220244 
Loop time of 96.4461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.791 hours/ns, 10.368 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.801     | 95.801     | 95.801     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21661    | 0.21661    | 0.21661    |   0.0 |  0.22
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.37173    | 0.37173    | 0.37173    |   0.0 |  0.39
Other   |            | 0.05687    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13648 ave 13648 max 13648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.8113e+06 ave 1.8113e+06 max 1.8113e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811302
Ave neighs/atom = 452.825
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 = 293.276791438579, Press = 0.465032291229324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11712.695   -11712.695    -11864.31    -11864.31    293.31014    293.31014    68293.643    68293.643   -8.3220244   -8.3220244 
   27000   -11706.401   -11706.401   -11858.976   -11858.976    295.16591    295.16591    68369.772    68369.772   -833.85607   -833.85607 
Loop time of 93.0023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.929 ns/day, 25.834 hours/ns, 10.752 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.298     | 92.298     | 92.298     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21915    | 0.21915    | 0.21915    |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45437    | 0.45437    | 0.45437    |   0.0 |  0.49
Other   |            | 0.03113    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13612 ave 13612 max 13612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81105e+06 ave 1.81105e+06 max 1.81105e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811046
Ave neighs/atom = 452.762
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 = 293.36621260924, Press = 1.31215104765403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11706.401   -11706.401   -11858.976   -11858.976    295.16591    295.16591    68369.772    68369.772   -833.85607   -833.85607 
   28000    -11709.51    -11709.51   -11863.708   -11863.708    298.30494    298.30494    68188.249    68188.249     1634.737     1634.737 
Loop time of 115.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.040 hours/ns, 8.670 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.43     | 114.43     | 114.43     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31653    | 0.31653    | 0.31653    |   0.0 |  0.27
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.53171    | 0.53171    | 0.53171    |   0.0 |  0.46
Other   |            | 0.06871    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13585 ave 13585 max 13585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80891e+06 ave 1.80891e+06 max 1.80891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1808908
Ave neighs/atom = 452.227
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 = 293.334090608827, Press = 2.49482341244745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -11709.51    -11709.51   -11863.708   -11863.708    298.30494    298.30494    68188.249    68188.249     1634.737     1634.737 
   29000   -11711.623   -11711.623   -11863.424   -11863.424    293.66884    293.66884    68303.879    68303.879   -101.68024   -101.68024 
Loop time of 105.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.301 hours/ns, 9.480 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.64     | 104.64     | 104.64     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19243    | 0.19243    | 0.19243    |   0.0 |  0.18
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.55467    | 0.55467    | 0.55467    |   0.0 |  0.53
Other   |            | 0.09654    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13735 ave 13735 max 13735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81315e+06 ave 1.81315e+06 max 1.81315e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1813152
Ave neighs/atom = 453.288
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 = 293.299691352138, Press = -0.504807315516997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11711.623   -11711.623   -11863.424   -11863.424    293.66884    293.66884    68303.879    68303.879   -101.68024   -101.68024 
   30000   -11708.655   -11708.655    -11860.89    -11860.89    294.50953    294.50953    68343.341    68343.341   -543.97001   -543.97001 
Loop time of 105.584 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.329 hours/ns, 9.471 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.73     | 104.73     | 104.73     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26357    | 0.26357    | 0.26357    |   0.0 |  0.25
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.52239    | 0.52239    | 0.52239    |   0.0 |  0.49
Other   |            | 0.065      |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13632 ave 13632 max 13632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81054e+06 ave 1.81054e+06 max 1.81054e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810538
Ave neighs/atom = 452.635
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 = 293.326168732126, Press = 1.55983057773647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11708.655   -11708.655    -11860.89    -11860.89    294.50953    294.50953    68343.341    68343.341   -543.97001   -543.97001 
   31000   -11710.362   -11710.362    -11862.82    -11862.82    294.94017    294.94017     68254.63     68254.63    687.06885    687.06885 
Loop time of 96.6465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.846 hours/ns, 10.347 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.921     | 95.921     | 95.921     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23349    | 0.23349    | 0.23349    |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.43129    | 0.43129    | 0.43129    |   0.0 |  0.45
Other   |            | 0.0604     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13555 ave 13555 max 13555 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80944e+06 ave 1.80944e+06 max 1.80944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809438
Ave neighs/atom = 452.36
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 = 293.327840570757, Press = 1.60704350620268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11710.362   -11710.362    -11862.82    -11862.82    294.94017    294.94017     68254.63     68254.63    687.06885    687.06885 
   32000   -11710.747   -11710.747   -11861.421   -11861.421    291.48918    291.48918    68280.873    68280.873    341.54281    341.54281 
Loop time of 92.4768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.934 ns/day, 25.688 hours/ns, 10.814 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.828     | 91.828     | 91.828     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19607    | 0.19607    | 0.19607    |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.41893    | 0.41893    | 0.41893    |   0.0 |  0.45
Other   |            | 0.0334     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13592 ave 13592 max 13592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81147e+06 ave 1.81147e+06 max 1.81147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811472
Ave neighs/atom = 452.868
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 = 293.402143188693, Press = -0.268851138152287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11710.747   -11710.747   -11861.421   -11861.421    291.48918    291.48918    68280.873    68280.873    341.54281    341.54281 
   33000   -11708.494   -11708.494    -11862.65    -11862.65    298.22579    298.22579    68355.683    68355.683   -787.81514   -787.81514 
Loop time of 86.7703 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.103 hours/ns, 11.525 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.262     | 86.262     | 86.262     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16374    | 0.16374    | 0.16374    |   0.0 |  0.19
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.28716    | 0.28716    | 0.28716    |   0.0 |  0.33
Other   |            | 0.05743    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13578 ave 13578 max 13578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81072e+06 ave 1.81072e+06 max 1.81072e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1810720
Ave neighs/atom = 452.68
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 = 293.362398607274, Press = 1.05677183241401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11708.494   -11708.494    -11862.65    -11862.65    298.22579    298.22579    68355.683    68355.683   -787.81514   -787.81514 
   34000   -11711.826   -11711.826   -11861.853   -11861.853    290.23698    290.23698    68218.841    68218.841    1196.8051    1196.8051 
Loop time of 92.4649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.934 ns/day, 25.685 hours/ns, 10.815 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.89      | 91.89      | 91.89      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19082    | 0.19082    | 0.19082    |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33413    | 0.33413    | 0.33413    |   0.0 |  0.36
Other   |            | 0.04983    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13621 ave 13621 max 13621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80913e+06 ave 1.80913e+06 max 1.80913e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809134
Ave neighs/atom = 452.284
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 = 293.401440035927, Press = 2.3167820000957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -11711.826   -11711.826   -11861.853   -11861.853    290.23698    290.23698    68218.841    68218.841    1196.8051    1196.8051 
   35000   -11709.551   -11709.551   -11862.396   -11862.396    295.68966    295.68966     68250.39     68250.39    752.45218    752.45218 
Loop time of 90.9851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.274 hours/ns, 10.991 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.375     | 90.375     | 90.375     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18038    | 0.18038    | 0.18038    |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.38787    | 0.38787    | 0.38787    |   0.0 |  0.43
Other   |            | 0.04178    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13703 ave 13703 max 13703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81219e+06 ave 1.81219e+06 max 1.81219e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1812192
Ave neighs/atom = 453.048
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 = 293.39343985331, Press = -0.494829306173167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -11709.551   -11709.551   -11862.396   -11862.396    295.68966    295.68966     68250.39     68250.39    752.45218    752.45218 
   36000   -11712.876   -11712.876   -11862.859   -11862.859    290.15227    290.15227    68357.044    68357.044   -883.96401   -883.96401 
Loop time of 89.7981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.944 hours/ns, 11.136 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.202     | 89.202     | 89.202     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19862    | 0.19862    | 0.19862    |   0.0 |  0.22
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.33381    | 0.33381    | 0.33381    |   0.0 |  0.37
Other   |            | 0.06351    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13636 ave 13636 max 13636 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81137e+06 ave 1.81137e+06 max 1.81137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811374
Ave neighs/atom = 452.844
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 = 293.37768644842, Press = 0.746937783780687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -11712.876   -11712.876   -11862.859   -11862.859    290.15227    290.15227    68357.044    68357.044   -883.96401   -883.96401 
   37000   -11708.378   -11708.378   -11861.092   -11861.092    295.43651    295.43651    68264.354    68264.354    636.29647    636.29647 
Loop time of 82.1774 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.051 ns/day, 22.827 hours/ns, 12.169 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.592     | 81.592     | 81.592     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17926    | 0.17926    | 0.17926    |   0.0 |  0.22
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.35544    | 0.35544    | 0.35544    |   0.0 |  0.43
Other   |            | 0.05106    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13556 ave 13556 max 13556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.80942e+06 ave 1.80942e+06 max 1.80942e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1809416
Ave neighs/atom = 452.354
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 = 293.379348274572, Press = 1.644198286309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -11708.378   -11708.378   -11861.092   -11861.092    295.43651    295.43651    68264.354    68264.354    636.29647    636.29647 
   38000   -11715.539   -11715.539   -11863.857   -11863.857    286.93227    286.93227    68273.639    68273.639    251.53841    251.53841 
Loop time of 102.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.9      | 101.9      | 101.9      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24734    | 0.24734    | 0.24734    |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46133    | 0.46133    | 0.46133    |   0.0 |  0.45
Other   |            | 0.05175    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13676 ave 13676 max 13676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.81125e+06 ave 1.81125e+06 max 1.81125e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1811252
Ave neighs/atom = 452.813
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68300.670906233

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0