# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.520425826311112*${_u_distance}
variable latticeconst_converted equal 3.520425826311112*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52042582631111
Lattice spacing in x,y,z = 3.52043 3.52043 3.52043
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2043 35.2043 35.2043)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463963 secs

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

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_Ni__MO_913991514986_000
pair_coeff    * * Ni
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 43630.0383898769    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43630.0383898769/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43630.0383898769/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43630.0383898769/(1*1*${_u_distance})
variable      V0_metal equal 43630.0383898769/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43630.0383898769*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43630.0383898769 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 5.9
  ghost atom cutoff = 5.9
  binsize = 2.95, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22991.257   -22991.257   -23122.113   -23122.113       253.15       253.15    43630.038    43630.038    3203.5294    3203.5294 
    1000   -22848.336   -22848.336   -22986.705   -22986.705    267.68419    267.68419    44220.005    44220.005   -1806.9827   -1806.9827 
Loop time of 731.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.147 hours/ns, 1.367 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 731.06     | 731.06     | 731.06     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036783   | 0.036783   | 0.036783   |   0.0 |  0.01
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.19974    | 0.19974    | 0.19974    |   0.0 |  0.03
Other   |            | 0.03826    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22848.336   -22848.336   -22986.705   -22986.705    267.68419    267.68419    44220.005    44220.005   -1806.9827   -1806.9827 
    2000   -22859.324   -22859.324   -22988.197   -22988.197    249.31261    249.31261    44198.812    44198.812    -1218.403    -1218.403 
Loop time of 730.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.830 hours/ns, 1.370 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 729.94     | 729.94     | 729.94     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036865   | 0.036865   | 0.036865   |   0.0 |  0.01
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.1913     | 0.1913     | 0.1913     |   0.0 |  0.03
Other   |            | 0.01876    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312098 ave 312098 max 312098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312098
Ave neighs/atom = 78.0245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22859.324   -22859.324   -22988.197   -22988.197    249.31261    249.31261    44198.812    44198.812    -1218.403    -1218.403 
    3000   -22856.613   -22856.613   -22986.654   -22986.654    251.57272    251.57272    44189.049    44189.049   -574.47895   -574.47895 
Loop time of 730.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.020 hours/ns, 1.368 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 730.62     | 730.62     | 730.62     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05675    | 0.05675    | 0.05675    |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.17146    | 0.17146    | 0.17146    |   0.0 |  0.02
Other   |            | 0.01841    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312080 ave 312080 max 312080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312080
Ave neighs/atom = 78.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22856.613   -22856.613   -22986.654   -22986.654    251.57272    251.57272    44189.049    44189.049   -574.47895   -574.47895 
    4000   -22856.584   -22856.584   -22985.876   -22985.876     250.1244     250.1244    44194.414    44194.414   -716.08194   -716.08194 
Loop time of 730.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.846 hours/ns, 1.369 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 729.98     | 729.98     | 729.98     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036931   | 0.036931   | 0.036931   |   0.0 |  0.01
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.18994    | 0.18994    | 0.18994    |   0.0 |  0.03
Other   |            | 0.03843    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312110 ave 312110 max 312110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312110
Ave neighs/atom = 78.0275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22856.584   -22856.584   -22985.876   -22985.876     250.1244     250.1244    44194.414    44194.414   -716.08194   -716.08194 
    5000   -22859.246   -22859.246   -22987.099   -22987.099    247.34108    247.34108    44162.239    44162.239    630.79414    630.79414 
Loop time of 721.684 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.468 hours/ns, 1.386 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 721.39     | 721.39     | 721.39     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065499   | 0.065499   | 0.065499   |   0.0 |  0.01
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.21013    | 0.21013    | 0.21013    |   0.0 |  0.03
Other   |            | 0.01831    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312094 ave 312094 max 312094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312094
Ave neighs/atom = 78.0235
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 = 252.11000002613, Press = 577.188391998477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22859.246   -22859.246   -22987.099   -22987.099    247.34108    247.34108    44162.239    44162.239    630.79414    630.79414 
    6000   -22854.844   -22854.844   -22987.474   -22987.474      256.582      256.582     44175.34     44175.34    33.388524    33.388524 
Loop time of 728.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.272 hours/ns, 1.373 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 727.94     | 727.94     | 727.94     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036948   | 0.036948   | 0.036948   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18517    | 0.18517    | 0.18517    |   0.0 |  0.03
Other   |            | 0.01843    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312094 ave 312094 max 312094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312094
Ave neighs/atom = 78.0235
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 = 252.804268993622, Press = 0.901318991781316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22854.844   -22854.844   -22987.474   -22987.474      256.582      256.582     44175.34     44175.34    33.388524    33.388524 
    7000   -22860.175   -22860.175   -22990.197   -22990.197    251.53583    251.53583    44175.757    44175.757    -442.0594    -442.0594 
Loop time of 738.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 205.078 hours/ns, 1.354 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 738.06     | 738.06     | 738.06     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03685    | 0.03685    | 0.03685    |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16498    | 0.16498    | 0.16498    |   0.0 |  0.02
Other   |            | 0.01847    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312084 ave 312084 max 312084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312084
Ave neighs/atom = 78.021
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 = 253.059741606325, Press = 2.59432718485969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22860.175   -22860.175   -22990.197   -22990.197    251.53583    251.53583    44175.757    44175.757    -442.0594    -442.0594 
    8000   -22857.063   -22857.063   -22985.771   -22985.771    248.99536    248.99536    44151.198    44151.198    1240.3118    1240.3118 
Loop time of 728.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.382 hours/ns, 1.373 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 728.28     | 728.28     | 728.28     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076946   | 0.076946   | 0.076946   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19523    | 0.19523    | 0.19523    |   0.0 |  0.03
Other   |            | 0.01846    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312082 ave 312082 max 312082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312082
Ave neighs/atom = 78.0205
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 = 253.191123957256, Press = 16.7764979366538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22857.063   -22857.063   -22985.771   -22985.771    248.99536    248.99536    44151.198    44151.198    1240.3118    1240.3118 
    9000    -22852.91    -22852.91   -22985.087   -22985.087    255.70589    255.70589    44124.353    44124.353    2683.5568    2683.5568 
Loop time of 724.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.170 hours/ns, 1.381 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 723.96     | 723.96     | 723.96     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057136   | 0.057136   | 0.057136   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17454    | 0.17454    | 0.17454    |   0.0 |  0.02
Other   |            | 0.01837    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312092 ave 312092 max 312092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312092
Ave neighs/atom = 78.023
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 = 253.338819144137, Press = 10.7425613725498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -22852.91    -22852.91   -22985.087   -22985.087    255.70589    255.70589    44124.353    44124.353    2683.5568    2683.5568 
   10000   -22858.456   -22858.456   -22988.364   -22988.364    251.31586    251.31586    44148.627    44148.627    1049.0644    1049.0644 
Loop time of 726.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.716 hours/ns, 1.377 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 725.87     | 725.87     | 725.87     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057097   | 0.057097   | 0.057097   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23461    | 0.23461    | 0.23461    |   0.0 |  0.03
Other   |            | 0.01859    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312106 ave 312106 max 312106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312106
Ave neighs/atom = 78.0265
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 = 253.628410112721, Press = -5.10966529640624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22858.456   -22858.456   -22988.364   -22988.364    251.31586    251.31586    44148.627    44148.627    1049.0644    1049.0644 
   11000    -22854.47    -22854.47   -22985.023   -22985.023    252.56374    252.56374    44179.796    44179.796    216.84235    216.84235 
Loop time of 730.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.941 hours/ns, 1.369 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 730.36     | 730.36     | 730.36     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036762   | 0.036762   | 0.036762   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.17449    | 0.17449    | 0.17449    |   0.0 |  0.02
Other   |            | 0.01811    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312098 ave 312098 max 312098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312098
Ave neighs/atom = 78.0245
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 = 253.707085484669, Press = -2.78916285981716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -22854.47    -22854.47   -22985.023   -22985.023    252.56374    252.56374    44179.796    44179.796    216.84235    216.84235 
   12000   -22855.549   -22855.549    -22987.42    -22987.42    255.11423    255.11423    44193.249    44193.249   -703.96114   -703.96114 
Loop time of 720.653 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.181 hours/ns, 1.388 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 720.4      | 720.4      | 720.4      |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056925   | 0.056925   | 0.056925   |   0.0 |  0.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.17451    | 0.17451    | 0.17451    |   0.0 |  0.02
Other   |            | 0.01817    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312096 ave 312096 max 312096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312096
Ave neighs/atom = 78.024
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 = 253.53009826014, Press = -0.0614311535048256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22855.549   -22855.549    -22987.42    -22987.42    255.11423    255.11423    44193.249    44193.249   -703.96114   -703.96114 
   13000   -22858.117   -22858.117   -22987.613   -22987.613    250.51952    250.51952    44205.029    44205.029   -1456.9386   -1456.9386 
Loop time of 735.799 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.388 hours/ns, 1.359 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 735.57     | 735.57     | 735.57     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037211   | 0.037211   | 0.037211   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17535    | 0.17535    | 0.17535    |   0.0 |  0.02
Other   |            | 0.01871    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312086 ave 312086 max 312086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312086
Ave neighs/atom = 78.0215
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 = 253.410805081077, Press = 2.72158140942583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22858.117   -22858.117   -22987.613   -22987.613    250.51952    250.51952    44205.029    44205.029   -1456.9386   -1456.9386 
   14000   -22852.907   -22852.907   -22986.205   -22986.205    257.87392    257.87392    44162.837    44162.837    803.92848    803.92848 
Loop time of 728.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.298 hours/ns, 1.373 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 727.91     | 727.91     | 727.91     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036762   | 0.036762   | 0.036762   |   0.0 |  0.01
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30405    | 0.30405    | 0.30405    |   0.0 |  0.04
Other   |            | 0.01824    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312078 ave 312078 max 312078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312078
Ave neighs/atom = 78.0195
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 = 253.41310166404, Press = 4.40928669126733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22852.907   -22852.907   -22986.205   -22986.205    257.87392    257.87392    44162.837    44162.837    803.92848    803.92848 
   15000   -22858.639   -22858.639    -22986.43    -22986.43    247.21959    247.21959    44105.848    44105.848    3187.8329    3187.8329 
Loop time of 727.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.989 hours/ns, 1.375 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 726.89     | 726.89     | 726.89     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037006   | 0.037006   | 0.037006   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21564    | 0.21564    | 0.21564    |   0.0 |  0.03
Other   |            | 0.01865    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312098 ave 312098 max 312098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312098
Ave neighs/atom = 78.0245
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 = 253.531415348912, Press = -2.91493144890548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22858.639   -22858.639    -22986.43    -22986.43    247.21959    247.21959    44105.848    44105.848    3187.8329    3187.8329 
   16000   -22852.685   -22852.685   -22985.746   -22985.746    257.41445    257.41445    44200.393    44200.393   -792.31987   -792.31987 
Loop time of 728.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.361 hours/ns, 1.373 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 728.21     | 728.21     | 728.21     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036813   | 0.036813   | 0.036813   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23563    | 0.23563    | 0.23563    |   0.0 |  0.03
Other   |            | 0.01849    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312102 ave 312102 max 312102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312102
Ave neighs/atom = 78.0255
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 = 253.601266396912, Press = -2.53799523515735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22852.685   -22852.685   -22985.746   -22985.746    257.41445    257.41445    44200.393    44200.393   -792.31987   -792.31987 
   17000   -22858.522   -22858.522   -22988.834   -22988.834    252.09791    252.09791    44195.696    44195.696   -1126.3127   -1126.3127 
Loop time of 732.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.543 hours/ns, 1.365 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 732.51     | 732.51     | 732.51     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036992   | 0.036992   | 0.036992   |   0.0 |  0.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19538    | 0.19538    | 0.19538    |   0.0 |  0.03
Other   |            | 0.01851    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312074 ave 312074 max 312074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312074
Ave neighs/atom = 78.0185
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 = 253.610188440994, Press = 1.77148895197361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22858.522   -22858.522   -22988.834   -22988.834    252.09791    252.09791    44195.696    44195.696   -1126.3127   -1126.3127 
   18000    -22854.11    -22854.11   -22986.261   -22986.261     255.6539     255.6539    44160.358    44160.358    844.90255    844.90255 
Loop time of 733.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.750 hours/ns, 1.363 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 733.15     | 733.15     | 733.15     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077828   | 0.077828   | 0.077828   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25616    | 0.25616    | 0.25616    |   0.0 |  0.03
Other   |            | 0.01842    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312104 ave 312104 max 312104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312104
Ave neighs/atom = 78.026
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 = 253.698848084071, Press = 2.66126261601163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -22854.11    -22854.11   -22986.261   -22986.261     255.6539     255.6539    44160.358    44160.358    844.90255    844.90255 
   19000    -22858.18    -22858.18   -22987.089   -22987.089    249.38334    249.38334    44127.288    44127.288     2105.097     2105.097 
Loop time of 731.525 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.201 hours/ns, 1.367 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 731.25     | 731.25     | 731.25     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056954   | 0.056954   | 0.056954   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19609    | 0.19609    | 0.19609    |   0.0 |  0.03
Other   |            | 0.01857    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312084 ave 312084 max 312084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312084
Ave neighs/atom = 78.021
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 = 253.73283508271, Press = -2.0040213902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -22858.18    -22858.18   -22987.089   -22987.089    249.38334    249.38334    44127.288    44127.288     2105.097     2105.097 
   20000   -22854.093   -22854.093   -22986.838   -22986.838    256.80347    256.80347    44191.418    44191.418   -545.43329   -545.43329 
Loop time of 737.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.752 hours/ns, 1.357 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 736.86     | 736.86     | 736.86     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038097   | 0.038097   | 0.038097   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.19563    | 0.19563    | 0.19563    |   0.0 |  0.03
Other   |            | 0.01846    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312134 ave 312134 max 312134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312134
Ave neighs/atom = 78.0335
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 = 253.736490489502, Press = -2.19931562096024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22854.093   -22854.093   -22986.838   -22986.838    256.80347    256.80347    44191.418    44191.418   -545.43329   -545.43329 
   21000   -22857.145   -22857.145   -22988.442   -22988.442    254.00277    254.00277    44189.393    44189.393   -762.82629   -762.82629 
Loop time of 727.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.032 hours/ns, 1.375 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 727.06     | 727.06     | 727.06     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057222   | 0.057222   | 0.057222   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17801    | 0.17801    | 0.17801    |   0.0 |  0.02
Other   |            | 0.01849    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312136 ave 312136 max 312136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312136
Ave neighs/atom = 78.034
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 = 253.652004708443, Press = 1.15514093121391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22857.145   -22857.145   -22988.442   -22988.442    254.00277    254.00277    44189.393    44189.393   -762.82629   -762.82629 
   22000    -22859.91    -22859.91   -22989.625   -22989.625     250.9423     250.9423     44164.63     44164.63     187.4491     187.4491 
Loop time of 682.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 189.703 hours/ns, 1.464 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 682.68     | 682.68     | 682.68     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037279   | 0.037279   | 0.037279   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19759    | 0.19759    | 0.19759    |   0.0 |  0.03
Other   |            | 0.0186     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312088 ave 312088 max 312088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312088
Ave neighs/atom = 78.022
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 = 253.577183721066, Press = 1.51711516823395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22859.91    -22859.91   -22989.625   -22989.625     250.9423     250.9423     44164.63     44164.63     187.4491     187.4491 
   23000   -22854.945   -22854.945   -22987.729   -22987.729    256.87923    256.87923    44151.612    44151.612    1066.6763    1066.6763 
Loop time of 679.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.630 hours/ns, 1.473 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 678.8      | 678.8      | 678.8      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057157   | 0.057157   | 0.057157   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17538    | 0.17538    | 0.17538    |   0.0 |  0.03
Other   |            | 0.03854    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312116 ave 312116 max 312116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312116
Ave neighs/atom = 78.029
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 = 253.474810803781, Press = 0.405185309393944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22854.945   -22854.945   -22987.729   -22987.729    256.87923    256.87923    44151.612    44151.612    1066.6763    1066.6763 
   24000   -22854.785   -22854.785   -22988.534   -22988.534    258.74517    258.74517    44162.909    44162.909    384.13376    384.13376 
Loop time of 676.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.128 ns/day, 188.047 hours/ns, 1.477 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 676.72     | 676.72     | 676.72     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036975   | 0.036975   | 0.036975   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19635    | 0.19635    | 0.19635    |   0.0 |  0.03
Other   |            | 0.01852    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312130 ave 312130 max 312130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312130
Ave neighs/atom = 78.0325
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 = 253.45984608914, Press = -0.384697215418373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22854.785   -22854.785   -22988.534   -22988.534    258.74517    258.74517    44162.909    44162.909    384.13376    384.13376 
   25000   -22857.658   -22857.658   -22990.951   -22990.951    257.86494    257.86494    44180.732    44180.732   -793.04335   -793.04335 
Loop time of 668.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 185.609 hours/ns, 1.497 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    | 667.89     | 667.89     | 667.89     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037051   | 0.037051   | 0.037051   |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.22668    | 0.22668    | 0.22668    |   0.0 |  0.03
Other   |            | 0.03841    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312102 ave 312102 max 312102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312102
Ave neighs/atom = 78.0255
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 = 253.527536307422, Press = -1.31030053240057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22857.658   -22857.658   -22990.951   -22990.951    257.86494    257.86494    44180.732    44180.732   -793.04335   -793.04335 
   26000   -22852.461   -22852.461   -22987.144   -22987.144    260.55374    260.55374    44207.764    44207.764   -1291.4616   -1291.4616 
Loop time of 664.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.488 hours/ns, 1.506 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 663.91     | 663.91     | 663.91     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03689    | 0.03689    | 0.03689    |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19574    | 0.19574    | 0.19574    |   0.0 |  0.03
Other   |            | 0.01841    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312078 ave 312078 max 312078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312078
Ave neighs/atom = 78.0195
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 = 253.555110726484, Press = -0.547160394480038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22852.461   -22852.461   -22987.144   -22987.144    260.55374    260.55374    44207.764    44207.764   -1291.4616   -1291.4616 
   27000   -22856.038   -22856.038    -22986.22    -22986.22    251.84527    251.84527    44194.688    44194.688   -660.41903   -660.41903 
Loop time of 667.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 185.547 hours/ns, 1.497 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 667.69     | 667.69     | 667.69     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047487   | 0.047487   | 0.047487   |   0.0 |  0.01
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.1944     | 0.1944     | 0.1944     |   0.0 |  0.03
Other   |            | 0.03856    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312072 ave 312072 max 312072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312072
Ave neighs/atom = 78.018
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 = 253.523701042749, Press = 0.949658774185021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22856.038   -22856.038    -22986.22    -22986.22    251.84527    251.84527    44194.688    44194.688   -660.41903   -660.41903 
   28000    -22860.49    -22860.49   -22989.772   -22989.772    250.10455    250.10455    44136.551    44136.551    1315.8294    1315.8294 
Loop time of 615.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.096 hours/ns, 1.624 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 615.68     | 615.68     | 615.68     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036999   | 0.036999   | 0.036999   |   0.0 |  0.01
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.20984    | 0.20984    | 0.20984    |   0.0 |  0.03
Other   |            | 0.01885    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312106 ave 312106 max 312106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312106
Ave neighs/atom = 78.0265
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 = 253.462951646684, Press = 3.41076793540812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -22860.49    -22860.49   -22989.772   -22989.772    250.10455    250.10455    44136.551    44136.551    1315.8294    1315.8294 
   29000   -22855.568   -22855.568   -22988.004   -22988.004    256.20625    256.20625    44121.236    44121.236    2416.3047    2416.3047 
Loop time of 624.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.138 ns/day, 173.561 hours/ns, 1.600 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 624.59     | 624.59     | 624.59     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0569     | 0.0569     | 0.0569     |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15605    | 0.15605    | 0.15605    |   0.0 |  0.02
Other   |            | 0.01849    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312102 ave 312102 max 312102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312102
Ave neighs/atom = 78.0255
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 = 253.384264936683, Press = 0.156145892735252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22855.568   -22855.568   -22988.004   -22988.004    256.20625    256.20625    44121.236    44121.236    2416.3047    2416.3047 
   30000   -22858.868   -22858.868   -22988.479   -22988.479    250.74186    250.74186    44184.674    44184.674    -602.1196    -602.1196 
Loop time of 610.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 169.720 hours/ns, 1.637 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 610.78     | 610.78     | 610.78     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037399   | 0.037399   | 0.037399   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15542    | 0.15542    | 0.15542    |   0.0 |  0.03
Other   |            | 0.01848    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312096 ave 312096 max 312096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312096
Ave neighs/atom = 78.024
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 = 253.357291515038, Press = 0.235012482674704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22858.868   -22858.868   -22988.479   -22988.479    250.74186    250.74186    44184.674    44184.674    -602.1196    -602.1196 
   31000   -22856.947   -22856.947   -22989.128   -22989.128    255.71346    255.71346     44188.38     44188.38   -818.56356   -818.56356 
Loop time of 617.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.393 hours/ns, 1.621 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 616.8      | 616.8      | 616.8      |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036971   | 0.036971   | 0.036971   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.03
Other   |            | 0.01847    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312098 ave 312098 max 312098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312098
Ave neighs/atom = 78.0245
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 = 253.413888802719, Press = 0.212976001221285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22856.947   -22856.947   -22989.128   -22989.128    255.71346    255.71346     44188.38     44188.38   -818.56356   -818.56356 
   32000   -22855.117   -22855.117    -22985.36    -22985.36     251.9643     251.9643    44166.934    44166.934    635.10644    635.10644 
Loop time of 617.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.443 hours/ns, 1.620 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 616.95     | 616.95     | 616.95     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036838   | 0.036838   | 0.036838   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19488    | 0.19488    | 0.19488    |   0.0 |  0.03
Other   |            | 0.01841    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312100 ave 312100 max 312100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312100
Ave neighs/atom = 78.025
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 = 253.429764124037, Press = 0.84352123577094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22855.117   -22855.117    -22985.36    -22985.36     251.9643     251.9643    44166.934    44166.934    635.10644    635.10644 
   33000   -22857.896   -22857.896    -22989.56    -22989.56    254.71353    254.71353    44119.825    44119.825    2133.9393    2133.9393 
Loop time of 623.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 173.157 hours/ns, 1.604 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 623.13     | 623.13     | 623.13     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03734    | 0.03734    | 0.03734    |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17537    | 0.17537    | 0.17537    |   0.0 |  0.03
Other   |            | 0.0185     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312072 ave 312072 max 312072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312072
Ave neighs/atom = 78.018
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 = 253.419416863161, Press = -0.676556325562728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22857.896   -22857.896    -22989.56    -22989.56    254.71353    254.71353    44119.825    44119.825    2133.9393    2133.9393 
   34000   -22854.974   -22854.974   -22987.167   -22987.167    255.73672    255.73672    44189.213    44189.213   -597.02504   -597.02504 
Loop time of 612.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 170.006 hours/ns, 1.634 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 611.81     | 611.81     | 611.81     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036967   | 0.036967   | 0.036967   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.15551    | 0.15551    | 0.15551    |   0.0 |  0.03
Other   |            | 0.01844    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312106 ave 312106 max 312106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312106
Ave neighs/atom = 78.0265
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 = 253.411905364878, Press = -1.11749206570935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22854.974   -22854.974   -22987.167   -22987.167    255.73672    255.73672    44189.213    44189.213   -597.02504   -597.02504 
   35000     -22861.2     -22861.2   -22989.096   -22989.096    247.42419    247.42419    44218.228    44218.228   -2270.9988   -2270.9988 
Loop time of 616.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.354 hours/ns, 1.621 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 616.64     | 616.64     | 616.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036924   | 0.036924   | 0.036924   |   0.0 |  0.01
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.17667    | 0.17667    | 0.17667    |   0.0 |  0.03
Other   |            | 0.01825    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312080 ave 312080 max 312080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312080
Ave neighs/atom = 78.02
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 = 253.354696836936, Press = -0.305044612614709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000     -22861.2     -22861.2   -22989.096   -22989.096    247.42419    247.42419    44218.228    44218.228   -2270.9988   -2270.9988 
   36000   -22856.294   -22856.294   -22987.234   -22987.234    253.31214    253.31214    44217.104    44217.104   -1806.8807   -1806.8807 
Loop time of 618.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.847 hours/ns, 1.616 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 618.44     | 618.44     | 618.44     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037474   | 0.037474   | 0.037474   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15617    | 0.15617    | 0.15617    |   0.0 |  0.03
Other   |            | 0.01866    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312102 ave 312102 max 312102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312102
Ave neighs/atom = 78.0255
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 = 253.335205663525, Press = 1.97710935982261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22856.294   -22856.294   -22987.234   -22987.234    253.31214    253.31214    44217.104    44217.104   -1806.8807   -1806.8807 
   37000   -22857.028   -22857.028   -22989.513   -22989.513    256.30059    256.30059    44140.755    44140.755    1250.1154    1250.1154 
Loop time of 558.971 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 155.270 hours/ns, 1.789 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    | 558.76     | 558.76     | 558.76     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037094   | 0.037094   | 0.037094   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1551     | 0.1551     | 0.1551     |   0.0 |  0.03
Other   |            | 0.01836    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312104 ave 312104 max 312104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312104
Ave neighs/atom = 78.026
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 = 253.308587738845, Press = 1.42294258541086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22857.028   -22857.028   -22989.513   -22989.513    256.30059    256.30059    44140.755    44140.755    1250.1154    1250.1154 
   38000   -22862.627   -22862.627   -22990.319   -22990.319    247.02946    247.02946    44149.481    44149.481    645.79347    645.79347 
Loop time of 565.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.189 hours/ns, 1.767 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    | 565.67     | 565.67     | 565.67     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0367     | 0.0367     | 0.0367     |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15563    | 0.15563    | 0.15563    |   0.0 |  0.03
Other   |            | 0.01843    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312100 ave 312100 max 312100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312100
Ave neighs/atom = 78.025
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"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44173.5688983768

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0