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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5226424932479863*${_u_distance}
variable latticeconst_converted equal 3.5226424932479863*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52264249324799
Lattice spacing in x,y,z = 3.52264 3.52264 3.52264
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00105381 secs

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004
pair_coeff * * Ni 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43712.5064015288    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43712.5064015288*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43712.5064015288 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 = 11.7548
  ghost atom cutoff = 11.7548
  binsize = 5.87738, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7548
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16821.193   -16821.193   -16962.387   -16962.387       273.15       273.15    43712.506    43712.506    3450.0575    3450.0575 
    1000   -16671.439   -16671.439   -16819.174   -16819.174    285.80347    285.80347    44081.703    44081.703   -1502.0619   -1502.0619 
Loop time of 91.5593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.433 hours/ns, 10.922 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.016     | 91.016     | 91.016     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18921    | 0.18921    | 0.18921    |   0.0 |  0.21
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.29662    | 0.29662    | 0.29662    |   0.0 |  0.32
Other   |            | 0.05782    |            |       |  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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16671.439   -16671.439   -16819.174   -16819.174    285.80347    285.80347    44081.703    44081.703   -1502.0619   -1502.0619 
    2000   -16680.332   -16680.332   -16821.566   -16821.566    273.22667    273.22667    44036.089    44036.089    61.768748    61.768748 
Loop time of 97.3004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.028 hours/ns, 10.277 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.735     | 96.735     | 96.735     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12832    | 0.12832    | 0.12832    |   0.0 |  0.13
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.40506    | 0.40506    | 0.40506    |   0.0 |  0.42
Other   |            | 0.03153    |            |       |  0.03

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:  2.47429e+06 ave 2.47429e+06 max 2.47429e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474288
Ave neighs/atom = 618.572
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16680.332   -16680.332   -16821.566   -16821.566    273.22667    273.22667    44036.089    44036.089    61.768748    61.768748 
    3000   -16677.938   -16677.938   -16818.661   -16818.661    272.23794    272.23794    44018.742    44018.742    995.80363    995.80363 
Loop time of 96.0278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.674 hours/ns, 10.414 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.529     | 95.529     | 95.529     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16088    | 0.16088    | 0.16088    |   0.0 |  0.17
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.28662    | 0.28662    | 0.28662    |   0.0 |  0.30
Other   |            | 0.05165    |            |       |  0.05

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:  2.47626e+06 ave 2.47626e+06 max 2.47626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476260
Ave neighs/atom = 619.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16677.938   -16677.938   -16818.661   -16818.661    272.23794    272.23794    44018.742    44018.742    995.80363    995.80363 
    4000   -16677.728   -16677.728   -16819.762   -16819.762    274.77361    274.77361    44051.942    44051.942   -453.76666   -453.76666 
Loop time of 100.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.983 hours/ns, 9.927 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.15     | 100.15     | 100.15     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14116    | 0.14116    | 0.14116    |   0.0 |  0.14
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.39815    | 0.39815    | 0.39815    |   0.0 |  0.40
Other   |            | 0.04803    |            |       |  0.05

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:  2.47671e+06 ave 2.47671e+06 max 2.47671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476706
Ave neighs/atom = 619.177
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16677.728   -16677.728   -16819.762   -16819.762    274.77361    274.77361    44051.942    44051.942   -453.76666   -453.76666 
    5000   -16678.627   -16678.627    -16818.89    -16818.89    271.34843    271.34843    44037.758    44037.758    150.20715    150.20715 
Loop time of 102.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.576 hours/ns, 9.721 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.28     | 102.28     | 102.28     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22231    | 0.22231    | 0.22231    |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32336    | 0.32336    | 0.32336    |   0.0 |  0.31
Other   |            | 0.05273    |            |       |  0.05

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:  2.4759e+06 ave 2.4759e+06 max 2.4759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475896
Ave neighs/atom = 618.974
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 = 273.203647612082, Press = -512.873716776243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16678.627   -16678.627    -16818.89    -16818.89    271.34843    271.34843    44037.758    44037.758    150.20715    150.20715 
    6000    -16677.68    -16677.68    -16818.73    -16818.73     272.8698     272.8698    43994.311    43994.311    2013.8853    2013.8853 
Loop time of 103.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.794 hours/ns, 9.647 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.03     | 103.03     | 103.03     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28566    | 0.28566    | 0.28566    |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28412    | 0.28412    | 0.28412    |   0.0 |  0.27
Other   |            | 0.06277    |            |       |  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:  2.476e+06 ave 2.476e+06 max 2.476e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475998
Ave neighs/atom = 619
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 = 272.953580453157, Press = 23.8437920988326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16677.68    -16677.68    -16818.73    -16818.73     272.8698     272.8698    43994.311    43994.311    2013.8853    2013.8853 
    7000   -16679.339   -16679.339   -16819.041   -16819.041    270.26254    270.26254    44091.056    44091.056   -2078.9496   -2078.9496 
Loop time of 98.3357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.315 hours/ns, 10.169 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.743     | 97.743     | 97.743     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18296    | 0.18296    | 0.18296    |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.33937    | 0.33937    | 0.33937    |   0.0 |  0.35
Other   |            | 0.07067    |            |       |  0.07

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:  2.47737e+06 ave 2.47737e+06 max 2.47737e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477368
Ave neighs/atom = 619.342
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 = 273.157058469089, Press = -5.90041268286728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16679.339   -16679.339   -16819.041   -16819.041    270.26254    270.26254    44091.056    44091.056   -2078.9496   -2078.9496 
    8000    -16676.55    -16676.55   -16821.925   -16821.925    281.23783    281.23783    44030.354    44030.354    383.63177    383.63177 
Loop time of 90.952 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.264 hours/ns, 10.995 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.419     | 90.419     | 90.419     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17895    | 0.17895    | 0.17895    |   0.0 |  0.20
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.30937    | 0.30937    | 0.30937    |   0.0 |  0.34
Other   |            | 0.04418    |            |       |  0.05

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:  2.47352e+06 ave 2.47352e+06 max 2.47352e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2473520
Ave neighs/atom = 618.38
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 = 273.372038045567, Press = -15.8264413498735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -16676.55    -16676.55   -16821.925   -16821.925    281.23783    281.23783    44030.354    44030.354    383.63177    383.63177 
    9000   -16679.281   -16679.281   -16817.755   -16817.755     267.8868     267.8868    44030.494    44030.494    509.90366    509.90366 
Loop time of 91.0868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.302 hours/ns, 10.979 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.603     | 90.603     | 90.603     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13625    | 0.13625    | 0.13625    |   0.0 |  0.15
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30038    | 0.30038    | 0.30038    |   0.0 |  0.33
Other   |            | 0.04678    |            |       |  0.05

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:  2.47655e+06 ave 2.47655e+06 max 2.47655e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476546
Ave neighs/atom = 619.136
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 = 273.199626811516, Press = -1.41420313263339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16679.281   -16679.281   -16817.755   -16817.755     267.8868     267.8868    44030.494    44030.494    509.90366    509.90366 
   10000   -16673.425   -16673.425   -16817.285   -16817.285    278.30585    278.30585    44058.927    44058.927   -525.33791   -525.33791 
Loop time of 113.939 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.650 hours/ns, 8.777 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.24     | 113.24     | 113.24     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21307    | 0.21307    | 0.21307    |   0.0 |  0.19
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.41681    | 0.41681    | 0.41681    |   0.0 |  0.37
Other   |            | 0.06694    |            |       |  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:  2.47671e+06 ave 2.47671e+06 max 2.47671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476714
Ave neighs/atom = 619.178
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 = 273.500173671875, Press = -5.13799300846461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16673.425   -16673.425   -16817.285   -16817.285    278.30585    278.30585    44058.927    44058.927   -525.33791   -525.33791 
   11000   -16680.615   -16680.615   -16821.574   -16821.574    272.69418    272.69418    44024.438    44024.438    551.99145    551.99145 
Loop time of 92.8508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.931 ns/day, 25.792 hours/ns, 10.770 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.334     | 92.334     | 92.334     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18523    | 0.18523    | 0.18523    |   0.0 |  0.20
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29987    | 0.29987    | 0.29987    |   0.0 |  0.32
Other   |            | 0.03158    |            |       |  0.03

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:  2.47503e+06 ave 2.47503e+06 max 2.47503e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475030
Ave neighs/atom = 618.758
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 = 273.48379846796, Press = -5.10436217635925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16680.615   -16680.615   -16821.574   -16821.574    272.69418    272.69418    44024.438    44024.438    551.99145    551.99145 
   12000   -16679.658   -16679.658   -16820.242   -16820.242    271.96943    271.96943    44042.357    44042.357   -127.45032   -127.45032 
Loop time of 91.7334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.942 ns/day, 25.482 hours/ns, 10.901 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.217     | 91.217     | 91.217     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14935    | 0.14935    | 0.14935    |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31785    | 0.31785    | 0.31785    |   0.0 |  0.35
Other   |            | 0.04946    |            |       |  0.05

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:  2.4769e+06 ave 2.4769e+06 max 2.4769e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476900
Ave neighs/atom = 619.225
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 = 273.358416636352, Press = 0.543304821430342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16679.658   -16679.658   -16820.242   -16820.242    271.96943    271.96943    44042.357    44042.357   -127.45032   -127.45032 
   13000   -16677.083   -16677.083   -16820.444   -16820.444    277.34196    277.34196    44072.361    44072.361   -1331.2663   -1331.2663 
Loop time of 85.3022 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.695 hours/ns, 11.723 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.844     | 84.844     | 84.844     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11571    | 0.11571    | 0.11571    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30965    | 0.30965    | 0.30965    |   0.0 |  0.36
Other   |            | 0.03254    |            |       |  0.04

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:  2.47592e+06 ave 2.47592e+06 max 2.47592e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475918
Ave neighs/atom = 618.98
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 = 273.291977716497, Press = -7.46519373420102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16677.083   -16677.083   -16820.444   -16820.444    277.34196    277.34196    44072.361    44072.361   -1331.2663   -1331.2663 
   14000   -16680.254   -16680.254   -16819.375   -16819.375    269.13957    269.13957    43987.727    43987.727    2186.4732    2186.4732 
Loop time of 95.1244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.423 hours/ns, 10.513 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.614     | 94.614     | 94.614     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14602    | 0.14602    | 0.14602    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.32004    | 0.32004    | 0.32004    |   0.0 |  0.34
Other   |            | 0.0445     |            |       |  0.05

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:  2.47499e+06 ave 2.47499e+06 max 2.47499e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474986
Ave neighs/atom = 618.746
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 = 273.11721381908, Press = -1.99650029992955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16680.254   -16680.254   -16819.375   -16819.375    269.13957    269.13957    43987.727    43987.727    2186.4732    2186.4732 
   15000   -16679.918   -16679.918   -16819.946   -16819.946    270.89293    270.89293     44063.49     44063.49   -969.48495   -969.48495 
Loop time of 91.0756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.299 hours/ns, 10.980 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.655     | 90.655     | 90.655     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13757    | 0.13757    | 0.13757    |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25144    | 0.25144    | 0.25144    |   0.0 |  0.28
Other   |            | 0.03151    |            |       |  0.03

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:  2.47783e+06 ave 2.47783e+06 max 2.47783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477834
Ave neighs/atom = 619.458
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 = 273.191397026702, Press = 1.43689134959607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16679.918   -16679.918   -16819.946   -16819.946    270.89293    270.89293     44063.49     44063.49   -969.48495   -969.48495 
   16000    -16674.22    -16674.22   -16815.424   -16815.424    273.16907    273.16907    44060.045    44060.045   -456.82583   -456.82583 
Loop time of 83.1321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.092 hours/ns, 12.029 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.654     | 82.654     | 82.654     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12711    | 0.12711    | 0.12711    |   0.0 |  0.15
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.31908    | 0.31908    | 0.31908    |   0.0 |  0.38
Other   |            | 0.03185    |            |       |  0.04

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:  2.47506e+06 ave 2.47506e+06 max 2.47506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475058
Ave neighs/atom = 618.764
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 = 273.324057376252, Press = -5.13610947021121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16674.22    -16674.22   -16815.424   -16815.424    273.16907    273.16907    44060.045    44060.045   -456.82583   -456.82583 
   17000   -16678.751   -16678.751   -16820.444   -16820.444    274.11287    274.11287    44012.296    44012.296    1133.8374    1133.8374 
Loop time of 84.8394 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.567 hours/ns, 11.787 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.371     | 84.371     | 84.371     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14306    | 0.14306    | 0.14306    |   0.0 |  0.17
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29327    | 0.29327    | 0.29327    |   0.0 |  0.35
Other   |            | 0.0323     |            |       |  0.04

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:  2.47521e+06 ave 2.47521e+06 max 2.47521e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475206
Ave neighs/atom = 618.802
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 = 273.42682451352, Press = -1.03933911483942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16678.751   -16678.751   -16820.444   -16820.444    274.11287    274.11287    44012.296    44012.296    1133.8374    1133.8374 
   18000   -16674.564   -16674.564   -16818.704   -16818.704    278.84885    278.84885    44079.607    44079.607   -1447.3221   -1447.3221 
Loop time of 83.3785 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.036 ns/day, 23.161 hours/ns, 11.993 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.931     | 82.931     | 82.931     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16445    | 0.16445    | 0.16445    |   0.0 |  0.20
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.25142    | 0.25142    | 0.25142    |   0.0 |  0.30
Other   |            | 0.03146    |            |       |  0.04

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:  2.4773e+06 ave 2.4773e+06 max 2.4773e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477304
Ave neighs/atom = 619.326
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 = 273.453202165735, Press = -0.199203029708511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16674.564   -16674.564   -16818.704   -16818.704    278.84885    278.84885    44079.607    44079.607   -1447.3221   -1447.3221 
   19000   -16677.083   -16677.083   -16820.489   -16820.489    277.42916    277.42916    44040.172    44040.172    31.725468    31.725468 
Loop time of 85.8783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.855 hours/ns, 11.644 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.427     | 85.427     | 85.427     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12783    | 0.12783    | 0.12783    |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29048    | 0.29048    | 0.29048    |   0.0 |  0.34
Other   |            | 0.0331     |            |       |  0.04

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:  2.47455e+06 ave 2.47455e+06 max 2.47455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474546
Ave neighs/atom = 618.636
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 = 273.372368641743, Press = -5.09463973846699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16677.083   -16677.083   -16820.489   -16820.489    277.42916    277.42916    44040.172    44040.172    31.725468    31.725468 
   20000   -16684.275   -16684.275   -16823.462   -16823.462    269.26595    269.26595    43993.256    43993.256    1676.8166    1676.8166 
Loop time of 78.1602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.711 hours/ns, 12.794 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.749     | 77.749     | 77.749     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12684    | 0.12684    | 0.12684    |   0.0 |  0.16
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.25325    | 0.25325    | 0.25325    |   0.0 |  0.32
Other   |            | 0.03145    |            |       |  0.04

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:  2.4761e+06 ave 2.4761e+06 max 2.4761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476102
Ave neighs/atom = 619.025
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 = 273.290971658702, Press = 1.68574258715934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16684.275   -16684.275   -16823.462   -16823.462    269.26595    269.26595    43993.256    43993.256    1676.8166    1676.8166 
   21000   -16676.163   -16676.163   -16819.174   -16819.174    276.66452    276.66452    44100.951    44100.951   -2401.5952   -2401.5952 
Loop time of 81.8248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.056 ns/day, 22.729 hours/ns, 12.221 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.29      | 81.29      | 81.29      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13945    | 0.13945    | 0.13945    |   0.0 |  0.17
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.36388    | 0.36388    | 0.36388    |   0.0 |  0.44
Other   |            | 0.03162    |            |       |  0.04

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:  2.47835e+06 ave 2.47835e+06 max 2.47835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2478354
Ave neighs/atom = 619.588
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 = 273.252486650639, Press = -1.52207407222977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16676.163   -16676.163   -16819.174   -16819.174    276.66452    276.66452    44100.951    44100.951   -2401.5952   -2401.5952 
   22000   -16680.281   -16680.281   -16820.491   -16820.491    271.24542    271.24542    44026.568    44026.568    524.56996    524.56996 
Loop time of 83.8006 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.031 ns/day, 23.278 hours/ns, 11.933 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.34      | 83.34      | 83.34      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17372    | 0.17372    | 0.17372    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25554    | 0.25554    | 0.25554    |   0.0 |  0.30
Other   |            | 0.03161    |            |       |  0.04

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:  2.47351e+06 ave 2.47351e+06 max 2.47351e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2473514
Ave neighs/atom = 618.379
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 = 273.271573682937, Press = -2.5995753043254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16680.281   -16680.281   -16820.491   -16820.491    271.24542    271.24542    44026.568    44026.568    524.56996    524.56996 
   23000   -16674.162   -16674.162   -16819.166   -16819.166    280.51975    280.51975    44042.547    44042.547     91.03739     91.03739 
Loop time of 82.4255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.896 hours/ns, 12.132 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.987     | 81.987     | 81.987     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12639    | 0.12639    | 0.12639    |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28063    | 0.28063    | 0.28063    |   0.0 |  0.34
Other   |            | 0.03124    |            |       |  0.04

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:  2.47636e+06 ave 2.47636e+06 max 2.47636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476356
Ave neighs/atom = 619.089
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 = 273.340567112747, Press = -0.520362782756872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16674.162   -16674.162   -16819.166   -16819.166    280.51975    280.51975    44042.547    44042.547     91.03739     91.03739 
   24000   -16678.464   -16678.464   -16820.365   -16820.365    274.51603    274.51603    44057.315    44057.315   -699.91842   -699.91842 
Loop time of 83.1975 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.110 hours/ns, 12.020 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.797     | 82.797     | 82.797     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24754    | 0.24754    | 0.24754    |   0.0 |  0.30
Other   |            | 0.03161    |            |       |  0.04

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:  2.47568e+06 ave 2.47568e+06 max 2.47568e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475682
Ave neighs/atom = 618.92
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 = 273.333784904059, Press = -1.67705332284003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16678.464   -16678.464   -16820.365   -16820.365    274.51603    274.51603    44057.315    44057.315   -699.91842   -699.91842 
   25000   -16677.057   -16677.057   -16818.981   -16818.981    274.56238    274.56238     44007.58     44007.58    1463.8967    1463.8967 
Loop time of 81.6514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.058 ns/day, 22.681 hours/ns, 12.247 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.168     | 81.168     | 81.168     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15379    | 0.15379    | 0.15379    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29741    | 0.29741    | 0.29741    |   0.0 |  0.36
Other   |            | 0.03197    |            |       |  0.04

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:  2.47531e+06 ave 2.47531e+06 max 2.47531e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475310
Ave neighs/atom = 618.827
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 = 273.282480780971, Press = -2.48766255486962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16677.057   -16677.057   -16818.981   -16818.981    274.56238    274.56238     44007.58     44007.58    1463.8967    1463.8967 
   26000   -16677.058   -16677.058   -16818.209   -16818.209    273.06502    273.06502    44042.958    44042.958    49.204096    49.204096 
Loop time of 86.1061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.918 hours/ns, 11.614 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.597     | 85.597     | 85.597     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20319    | 0.20319    | 0.20319    |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26098    | 0.26098    | 0.26098    |   0.0 |  0.30
Other   |            | 0.04536    |            |       |  0.05

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:  2.47703e+06 ave 2.47703e+06 max 2.47703e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477028
Ave neighs/atom = 619.257
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 = 273.26196828261, Press = 1.97262724565194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16677.058   -16677.058   -16818.209   -16818.209    273.06502    273.06502    44042.958    44042.958    49.204096    49.204096 
   27000   -16681.537   -16681.537   -16819.685   -16819.685    267.25737    267.25737    44072.913    44072.913   -1384.5963   -1384.5963 
Loop time of 82.7364 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.044 ns/day, 22.982 hours/ns, 12.087 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.255     | 82.255     | 82.255     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15271    | 0.15271    | 0.15271    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29801    | 0.29801    | 0.29801    |   0.0 |  0.36
Other   |            | 0.03109    |            |       |  0.04

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:  2.47579e+06 ave 2.47579e+06 max 2.47579e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475786
Ave neighs/atom = 618.947
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 = 273.203070567007, Press = -2.50146635622915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16681.537   -16681.537   -16819.685   -16819.685    267.25737    267.25737    44072.913    44072.913   -1384.5963   -1384.5963 
   28000    -16676.97    -16676.97   -16821.178   -16821.178    278.98112    278.98112    44018.012    44018.012    917.68688    917.68688 
Loop time of 89.9585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.988 hours/ns, 11.116 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.46      | 89.46      | 89.46      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12702    | 0.12702    | 0.12702    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32703    | 0.32703    | 0.32703    |   0.0 |  0.36
Other   |            | 0.04468    |            |       |  0.05

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:  2.47463e+06 ave 2.47463e+06 max 2.47463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474632
Ave neighs/atom = 618.658
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 = 273.162076361716, Press = -1.24413865053964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -16676.97    -16676.97   -16821.178   -16821.178    278.98112    278.98112    44018.012    44018.012    917.68688    917.68688 
   29000   -16682.533   -16682.533   -16822.565   -16822.565    270.90203    270.90203    44048.029    44048.029    -510.8682    -510.8682 
Loop time of 85.7102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.008 ns/day, 23.808 hours/ns, 11.667 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.236     | 85.236     | 85.236     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12808    | 0.12808    | 0.12808    |   0.0 |  0.15
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.282      | 0.282      | 0.282      |   0.0 |  0.33
Other   |            | 0.06372    |            |       |  0.07

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:  2.47667e+06 ave 2.47667e+06 max 2.47667e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476666
Ave neighs/atom = 619.167
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 = 273.095399247914, Press = -0.31375087603558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16682.533   -16682.533   -16822.565   -16822.565    270.90203    270.90203    44048.029    44048.029    -510.8682    -510.8682 
   30000   -16680.283   -16680.283   -16819.009   -16819.009    268.37456    268.37456    44045.066    44045.066   -132.10376   -132.10376 
Loop time of 81.1817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.550 hours/ns, 12.318 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.749     | 80.749     | 80.749     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11403    | 0.11403    | 0.11403    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27439    | 0.27439    | 0.27439    |   0.0 |  0.34
Other   |            | 0.04437    |            |       |  0.05

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:  2.47618e+06 ave 2.47618e+06 max 2.47618e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476178
Ave neighs/atom = 619.044
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 = 273.08523453555, Press = -1.77148541861129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16680.283   -16680.283   -16819.009   -16819.009    268.37456    268.37456    44045.066    44045.066   -132.10376   -132.10376 
   31000   -16675.393   -16675.393   -16816.733   -16816.733    273.43076    273.43076    44004.463    44004.463    1757.5857    1757.5857 
Loop time of 79.6845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.212     | 79.212     | 79.212     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17932    | 0.17932    | 0.17932    |   0.0 |  0.23
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.24716    | 0.24716    | 0.24716    |   0.0 |  0.31
Other   |            | 0.04616    |            |       |  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:  2.47566e+06 ave 2.47566e+06 max 2.47566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475664
Ave neighs/atom = 618.916
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
44041.6284186355

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0