# 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 3.5199999883770943*${_u_distance}
variable latticeconst_converted equal 3.5199999883770943*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998837709
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473976 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_333792531460_000-files/b'library.Ni_etesami.meam' Ni ./SM_333792531460_000-files/b'Ni_etesami.meam' 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 43614.2075679625    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2075679625*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2075679625 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.208    43614.208    3964.2455    3964.2455 
    1000    -17464.31    -17464.31   -17634.847   -17634.847    329.91498    329.91498    44122.101    44122.101    1210.4093    1210.4093 
Loop time of 167.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.404 hours/ns, 5.986 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.47     | 166.47     | 166.47     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17024    | 0.17024    | 0.17024    |   0.0 |  0.10
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.3579     | 0.3579     | 0.3579     |   0.0 |  0.21
Other   |            | 0.06032    |            |       |  0.04

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:    156000 ave 156000 max 156000 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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17464.31    -17464.31   -17634.847   -17634.847    329.91498    329.91498    44122.101    44122.101    1210.4093    1210.4093 
    2000   -17475.581   -17475.581    -17635.82    -17635.82    309.99216    309.99216    44136.632    44136.632    445.33087    445.33087 
Loop time of 166.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.328 hours/ns, 5.996 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.22     | 166.22     | 166.22     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10071    | 0.10071    | 0.10071    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.41866    | 0.41866    | 0.41866    |   0.0 |  0.25
Other   |            | 0.04033    |            |       |  0.02

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:    157565 ave 157565 max 157565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315130 ave 315130 max 315130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315130
Ave neighs/atom = 78.7825
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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.581   -17475.581    -17635.82    -17635.82    309.99216    309.99216    44136.632    44136.632    445.33087    445.33087 
    3000   -17473.986   -17473.986   -17636.798   -17636.798    314.97037    314.97037    44143.517    44143.517      82.4836      82.4836 
Loop time of 167.254 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.459 hours/ns, 5.979 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.73     | 166.73     | 166.73     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14085    | 0.14085    | 0.14085    |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33846    | 0.33846    | 0.33846    |   0.0 |  0.20
Other   |            | 0.04019    |            |       |  0.02

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:    157393 ave 157393 max 157393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314786 ave 314786 max 314786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314786
Ave neighs/atom = 78.6965
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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17473.986   -17473.986   -17636.798   -17636.798    314.97037    314.97037    44143.517    44143.517      82.4836      82.4836 
    4000   -17471.493   -17471.493   -17635.181   -17635.181    316.66517    316.66517    44145.197    44145.197    210.80899    210.80899 
Loop time of 167.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.486 hours/ns, 5.975 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.73     | 166.73     | 166.73     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1003     | 0.1003     | 0.1003     |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47879    | 0.47879    | 0.47879    |   0.0 |  0.29
Other   |            | 0.04031    |            |       |  0.02

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:    157413 ave 157413 max 157413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314826 ave 314826 max 314826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314826
Ave neighs/atom = 78.7065
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) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17471.493   -17471.493   -17635.181   -17635.181    316.66517    316.66517    44145.197    44145.197    210.80899    210.80899 
    5000   -17475.698   -17475.698   -17636.588   -17636.588    311.25177    311.25177    44158.268    44158.268   -545.43803   -545.43803 
Loop time of 170.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.471 hours/ns, 5.851 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.39     | 170.39     | 170.39     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080427   | 0.080427   | 0.080427   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34994    | 0.34994    | 0.34994    |   0.0 |  0.20
Other   |            | 0.08049    |            |       |  0.05

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:    157344 ave 157344 max 157344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314688 ave 314688 max 314688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314688
Ave neighs/atom = 78.672
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 = 314.039345298993, Press = -731.700861984352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17475.698   -17475.698   -17636.588   -17636.588    311.25177    311.25177    44158.268    44158.268   -545.43803   -545.43803 
    6000   -17470.056   -17470.056   -17632.384   -17632.384    314.03534    314.03534    44186.653    44186.653   -1319.7107   -1319.7107 
Loop time of 164.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.617 hours/ns, 6.089 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.68     | 163.68     | 163.68     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12056    | 0.12056    | 0.12056    |   0.0 |  0.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.38387    | 0.38387    | 0.38387    |   0.0 |  0.23
Other   |            | 0.04025    |            |       |  0.02

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:    157422 ave 157422 max 157422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314844 ave 314844 max 314844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314844
Ave neighs/atom = 78.711
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.662382154577, Press = -81.9846709858377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.056   -17470.056   -17632.384   -17632.384    314.03534    314.03534    44186.653    44186.653   -1319.7107   -1319.7107 
    7000   -17476.355   -17476.355   -17636.979   -17636.979    310.73645    310.73645    44203.861    44203.861   -2487.2627   -2487.2627 
Loop time of 158.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.545 ns/day, 44.070 hours/ns, 6.303 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.09     | 158.09     | 158.09     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081013   | 0.081013   | 0.081013   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44448    | 0.44448    | 0.44448    |   0.0 |  0.28
Other   |            | 0.04042    |            |       |  0.03

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:    157385 ave 157385 max 157385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314770 ave 314770 max 314770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314770
Ave neighs/atom = 78.6925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.971557639496, Press = -38.7648171782473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17476.355   -17476.355   -17636.979   -17636.979    310.73645    310.73645    44203.861    44203.861   -2487.2627   -2487.2627 
    8000   -17469.791   -17469.791   -17632.433   -17632.433    314.64263    314.64263    44198.161    44198.161   -1728.2263   -1728.2263 
Loop time of 154.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 43.035 hours/ns, 6.455 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.43     | 154.43     | 154.43     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040298   | 0.040298   | 0.040298   |   0.0 |  0.03
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.4046     | 0.4046     | 0.4046     |   0.0 |  0.26
Other   |            | 0.0571     |            |       |  0.04

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:    157306 ave 157306 max 157306 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314612 ave 314612 max 314612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314612
Ave neighs/atom = 78.653
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.155494906233, Press = -9.97003140831898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17469.791   -17469.791   -17632.433   -17632.433    314.64263    314.64263    44198.161    44198.161   -1728.2263   -1728.2263 
    9000   -17474.206   -17474.206   -17635.307   -17635.307    311.66052    311.66052    44171.995    44171.995   -962.89365   -962.89365 
Loop time of 153.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.561 ns/day, 42.766 hours/ns, 6.495 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.41     | 153.41     | 153.41     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060737   | 0.060737   | 0.060737   |   0.0 |  0.04
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.39378    | 0.39378    | 0.39378    |   0.0 |  0.26
Other   |            | 0.08803    |            |       |  0.06

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:    157382 ave 157382 max 157382 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314764 ave 314764 max 314764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314764
Ave neighs/atom = 78.691
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.223307571411, Press = -5.59176351223546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17474.206   -17474.206   -17635.307   -17635.307    311.66052    311.66052    44171.995    44171.995   -962.89365   -962.89365 
   10000   -17472.904   -17472.904   -17633.994   -17633.994    311.63909    311.63909    44156.139    44156.139   -226.31719   -226.31719 
Loop time of 154.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 43.010 hours/ns, 6.458 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.27     | 154.27     | 154.27     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10051    | 0.10051    | 0.10051    |   0.0 |  0.06
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.42213    | 0.42213    | 0.42213    |   0.0 |  0.27
Other   |            | 0.04036    |            |       |  0.03

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:    157405 ave 157405 max 157405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314810 ave 314810 max 314810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314810
Ave neighs/atom = 78.7025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.666993685699, Press = -1.0648607347322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17472.904   -17472.904   -17633.994   -17633.994    311.63909    311.63909    44156.139    44156.139   -226.31719   -226.31719 
   11000   -17472.816   -17472.816   -17633.284   -17633.284    310.43762    310.43762    44170.705    44170.705   -766.84333   -766.84333 
Loop time of 155.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.114 hours/ns, 6.443 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.74     | 154.74     | 154.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12055    | 0.12055    | 0.12055    |   0.0 |  0.08
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.30708    | 0.30708    | 0.30708    |   0.0 |  0.20
Other   |            | 0.03999    |            |       |  0.03

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:    157394 ave 157394 max 157394 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314788 ave 314788 max 314788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314788
Ave neighs/atom = 78.697
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.582662714862, Press = -0.418998752956142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17472.816   -17472.816   -17633.284   -17633.284    310.43762    310.43762    44170.705    44170.705   -766.84333   -766.84333 
   12000   -17469.862   -17469.862   -17631.147   -17631.147    312.01718    312.01718    44181.702    44181.702   -941.39847   -941.39847 
Loop time of 152.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.285 hours/ns, 6.569 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.77     | 151.77     | 151.77     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040165   | 0.040165   | 0.040165   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3619     | 0.3619     | 0.3619     |   0.0 |  0.24
Other   |            | 0.05566    |            |       |  0.04

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:    157342 ave 157342 max 157342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314684 ave 314684 max 314684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314684
Ave neighs/atom = 78.671
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.529352945568, Press = 6.85809583016069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17469.862   -17469.862   -17631.147   -17631.147    312.01718    312.01718    44181.702    44181.702   -941.39847   -941.39847 
   13000   -17476.591   -17476.591   -17637.122   -17637.122    310.55783    310.55783    44145.022    44145.022   -115.05629   -115.05629 
Loop time of 154.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.892 hours/ns, 6.476 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.03     | 154.03     | 154.03     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059987   | 0.059987   | 0.059987   |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.30268    | 0.30268    | 0.30268    |   0.0 |  0.20
Other   |            | 0.02021    |            |       |  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:    157376 ave 157376 max 157376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314752 ave 314752 max 314752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314752
Ave neighs/atom = 78.688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.378878867869, Press = 5.75597980495096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17476.591   -17476.591   -17637.122   -17637.122    310.55783    310.55783    44145.022    44145.022   -115.05629   -115.05629 
   14000    -17475.77    -17475.77    -17635.78    -17635.78    309.54965    309.54965    44132.314    44132.314    527.55245    527.55245 
Loop time of 154.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.933 hours/ns, 6.470 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.98     | 153.98     | 153.98     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12056    | 0.12056    | 0.12056    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34258    | 0.34258    | 0.34258    |   0.0 |  0.22
Other   |            | 0.1093     |            |       |  0.07

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:    157419 ave 157419 max 157419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314838 ave 314838 max 314838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314838
Ave neighs/atom = 78.7095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.379196482687, Press = 2.08874780222576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17475.77    -17475.77    -17635.78    -17635.78    309.54965    309.54965    44132.314    44132.314    527.55245    527.55245 
   15000   -17471.835   -17471.835    -17635.24    -17635.24    316.11823    316.11823    44129.456    44129.456    793.88037    793.88037 
Loop time of 153.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.585 hours/ns, 6.523 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.75     | 152.75     | 152.75     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040013   | 0.040013   | 0.040013   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45846    | 0.45846    | 0.45846    |   0.0 |  0.30
Other   |            | 0.06038    |            |       |  0.04

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:    157402 ave 157402 max 157402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314804 ave 314804 max 314804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314804
Ave neighs/atom = 78.701
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.255927898547, Press = -0.457815403541813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17471.835   -17471.835    -17635.24    -17635.24    316.11823    316.11823    44129.456    44129.456    793.88037    793.88037 
   16000   -17475.109   -17475.109   -17639.363   -17639.363     317.7608     317.7608    44103.012    44103.012    1449.0652    1449.0652 
Loop time of 157.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.550 ns/day, 43.621 hours/ns, 6.368 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.55     | 156.55     | 156.55     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060152   | 0.060152   | 0.060152   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40478    | 0.40478    | 0.40478    |   0.0 |  0.26
Other   |            | 0.02027    |            |       |  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:    157436 ave 157436 max 157436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314872 ave 314872 max 314872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314872
Ave neighs/atom = 78.718
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.074282890812, Press = -0.60299192270307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17475.109   -17475.109   -17639.363   -17639.363     317.7608     317.7608    44103.012    44103.012    1449.0652    1449.0652 
   17000   -17476.549   -17476.549   -17636.105   -17636.105    308.67236    308.67236    44083.653    44083.653    2548.4949    2548.4949 
Loop time of 153.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.563 ns/day, 42.613 hours/ns, 6.519 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.82     | 152.82     | 152.82     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11343    | 0.11343    | 0.11343    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45336    | 0.45336    | 0.45336    |   0.0 |  0.30
Other   |            | 0.02018    |            |       |  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:    157409 ave 157409 max 157409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314818 ave 314818 max 314818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314818
Ave neighs/atom = 78.7045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.092391698733, Press = -3.1266458772216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17476.549   -17476.549   -17636.105   -17636.105    308.67236    308.67236    44083.653    44083.653    2548.4949    2548.4949 
   18000   -17467.513   -17467.513   -17632.828   -17632.828    319.81125    319.81125     44084.73     44084.73    3017.5819    3017.5819 
Loop time of 156.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.552 ns/day, 43.516 hours/ns, 6.383 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.1      | 156.1      | 156.1      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11892    | 0.11892    | 0.11892    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39945    | 0.39945    | 0.39945    |   0.0 |  0.25
Other   |            | 0.04005    |            |       |  0.03

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:    157497 ave 157497 max 157497 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314994 ave 314994 max 314994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314994
Ave neighs/atom = 78.7485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.206135771187, Press = -4.68908259489601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17467.513   -17467.513   -17632.828   -17632.828    319.81125    319.81125     44084.73     44084.73    3017.5819    3017.5819 
   19000   -17472.105   -17472.105   -17634.859   -17634.859    314.85942    314.85942     44115.55     44115.55    1422.4008    1422.4008 
Loop time of 150.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.573 ns/day, 41.855 hours/ns, 6.637 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.17     | 150.17     | 150.17     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060522   | 0.060522   | 0.060522   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40717    | 0.40717    | 0.40717    |   0.0 |  0.27
Other   |            | 0.04011    |            |       |  0.03

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:    157556 ave 157556 max 157556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315112 ave 315112 max 315112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315112
Ave neighs/atom = 78.778
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.257869524138, Press = -3.70363339124785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17472.105   -17472.105   -17634.859   -17634.859    314.85942    314.85942     44115.55     44115.55    1422.4008    1422.4008 
   20000   -17473.625   -17473.625   -17635.684   -17635.684    313.51539    313.51539    44132.386    44132.386    526.83247    526.83247 
Loop time of 148.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.243 hours/ns, 6.735 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.94     | 147.94     | 147.94     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060302   | 0.060302   | 0.060302   |   0.0 |  0.04
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.35344    | 0.35344    | 0.35344    |   0.0 |  0.24
Other   |            | 0.1205     |            |       |  0.08

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:    157474 ave 157474 max 157474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314948 ave 314948 max 314948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314948
Ave neighs/atom = 78.737
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.288968966252, Press = -2.74267285444488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17473.625   -17473.625   -17635.684   -17635.684    313.51539    313.51539    44132.386    44132.386    526.83247    526.83247 
   21000   -17474.029   -17474.029   -17633.241   -17633.241    308.00651    308.00651    44131.462    44131.462    810.79628    810.79628 
Loop time of 142.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.461 hours/ns, 7.039 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.64     | 141.64     | 141.64     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06007    | 0.06007    | 0.06007    |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34292    | 0.34292    | 0.34292    |   0.0 |  0.24
Other   |            | 0.01992    |            |       |  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:    157442 ave 157442 max 157442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314884 ave 314884 max 314884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314884
Ave neighs/atom = 78.721
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.138582149419, Press = -2.70033010457684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17474.029   -17474.029   -17633.241   -17633.241    308.00651    308.00651    44131.462    44131.462    810.79628    810.79628 
   22000   -17472.076   -17472.076   -17631.767   -17631.767    308.93278    308.93278    44140.206    44140.206      682.734      682.734 
Loop time of 145.473 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.409 hours/ns, 6.874 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.02     | 145.02     | 145.02     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06021    | 0.06021    | 0.06021    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3732     | 0.3732     | 0.3732     |   0.0 |  0.26
Other   |            | 0.02007    |            |       |  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:    157474 ave 157474 max 157474 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314948 ave 314948 max 314948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314948
Ave neighs/atom = 78.737
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.137136165704, Press = -3.07475539625402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17472.076   -17472.076   -17631.767   -17631.767    308.93278    308.93278    44140.206    44140.206      682.734      682.734 
   23000   -17473.305   -17473.305    -17635.06    -17635.06    312.92618    312.92618    44145.731    44145.731    125.33765    125.33765 
Loop time of 137.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.159 hours/ns, 7.279 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.94     | 136.94     | 136.94     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090508   | 0.090508   | 0.090508   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30229    | 0.30229    | 0.30229    |   0.0 |  0.22
Other   |            | 0.04018    |            |       |  0.03

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:    157463 ave 157463 max 157463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314926 ave 314926 max 314926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314926
Ave neighs/atom = 78.7315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.18521373502, Press = -4.51043184096238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17473.305   -17473.305    -17635.06    -17635.06    312.92618    312.92618    44145.731    44145.731    125.33765    125.33765 
   24000   -17475.655   -17475.655   -17637.458   -17637.458     313.0186     313.0186    44164.887    44164.887   -988.18278   -988.18278 
Loop time of 126.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.172 hours/ns, 7.898 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.2      | 126.2      | 126.2      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060421   | 0.060421   | 0.060421   |   0.0 |  0.05
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.32404    | 0.32404    | 0.32404    |   0.0 |  0.26
Other   |            | 0.03998    |            |       |  0.03

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:    157432 ave 157432 max 157432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314864 ave 314864 max 314864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314864
Ave neighs/atom = 78.716
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.269504987254, Press = -6.06376347088745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17475.655   -17475.655   -17637.458   -17637.458     313.0186     313.0186    44164.887    44164.887   -988.18278   -988.18278 
   25000   -17471.977   -17471.977    -17633.36    -17633.36    312.20669    312.20669    44178.957    44178.957   -1024.0085   -1024.0085 
Loop time of 126.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.015 hours/ns, 7.933 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.67     | 125.67     | 125.67     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040668   | 0.040668   | 0.040668   |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32253    | 0.32253    | 0.32253    |   0.0 |  0.26
Other   |            | 0.01997    |            |       |  0.02

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:    157402 ave 157402 max 157402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314804 ave 314804 max 314804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314804
Ave neighs/atom = 78.701
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.239384773353, Press = -3.3028242609809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17471.977   -17471.977    -17633.36    -17633.36    312.20669    312.20669    44178.957    44178.957   -1024.0085   -1024.0085 
   26000   -17477.642   -17477.642   -17635.999   -17635.999    306.35282    306.35282    44166.817    44166.817   -875.94409   -875.94409 
Loop time of 125.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.850 hours/ns, 7.971 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.02     | 125.02     | 125.02     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060112   | 0.060112   | 0.060112   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34238    | 0.34238    | 0.34238    |   0.0 |  0.27
Other   |            | 0.04031    |            |       |  0.03

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:    157359 ave 157359 max 157359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314718 ave 314718 max 314718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314718
Ave neighs/atom = 78.6795
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.148484113871, Press = -1.91310120278849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17477.642   -17477.642   -17635.999   -17635.999    306.35282    306.35282    44166.817    44166.817   -875.94409   -875.94409 
   27000   -17471.032   -17471.032   -17635.627   -17635.627    318.41961    318.41961    44183.914    44183.914   -1479.8213   -1479.8213 
Loop time of 118.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.037 hours/ns, 8.408 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.57     | 118.57     | 118.57     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074027   | 0.074027   | 0.074027   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25664    | 0.25664    | 0.25664    |   0.0 |  0.22
Other   |            | 0.03444    |            |       |  0.03

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:    157339 ave 157339 max 157339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314678 ave 314678 max 314678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314678
Ave neighs/atom = 78.6695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.111774169778, Press = -1.49736668777798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17471.032   -17471.032   -17635.627   -17635.627    318.41961    318.41961    44183.914    44183.914   -1479.8213   -1479.8213 
   28000   -17473.556   -17473.556   -17632.825   -17632.825    308.11781    308.11781    44184.075    44184.075   -1268.2827   -1268.2827 
Loop time of 105.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.372 hours/ns, 9.457 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.35     | 105.35     | 105.35     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040299   | 0.040299   | 0.040299   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25268    | 0.25268    | 0.25268    |   0.0 |  0.24
Other   |            | 0.09952    |            |       |  0.09

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:    157389 ave 157389 max 157389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314778 ave 314778 max 314778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314778
Ave neighs/atom = 78.6945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.108693000391, Press = -1.36849784311374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17473.556   -17473.556   -17632.825   -17632.825    308.11781    308.11781    44184.075    44184.075   -1268.2827   -1268.2827 
   29000   -17465.563   -17465.563   -17630.596   -17630.596    319.26715    319.26715    44228.766    44228.766    -2737.879    -2737.879 
Loop time of 98.2424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.290 hours/ns, 10.179 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.979     | 97.979     | 97.979     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060722   | 0.060722   | 0.060722   |   0.0 |  0.06
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18217    | 0.18217    | 0.18217    |   0.0 |  0.19
Other   |            | 0.02028    |            |       |  0.02

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:    157354 ave 157354 max 157354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314708 ave 314708 max 314708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314708
Ave neighs/atom = 78.677
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.17659655115, Press = -0.599238009943125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17465.563   -17465.563   -17630.596   -17630.596    319.26715    319.26715    44228.766    44228.766    -2737.879    -2737.879 
   30000   -17475.889   -17475.889   -17635.768   -17635.768    309.29605    309.29605    44211.294    44211.294   -2762.2737   -2762.2737 
Loop time of 97.7216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.145 hours/ns, 10.233 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.419     | 97.419     | 97.419     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040271   | 0.040271   | 0.040271   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24206    | 0.24206    | 0.24206    |   0.0 |  0.25
Other   |            | 0.02006    |            |       |  0.02

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:    157380 ave 157380 max 157380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314760 ave 314760 max 314760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314760
Ave neighs/atom = 78.69
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.206694178755, Press = 0.536449886930991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17475.889   -17475.889   -17635.768   -17635.768    309.29605    309.29605    44211.294    44211.294   -2762.2737   -2762.2737 
   31000   -17470.405   -17470.405   -17634.504   -17634.504    317.46096    317.46096    44172.828    44172.828   -867.09077   -867.09077 
Loop time of 102.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.534 hours/ns, 9.735 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.4      | 102.4      | 102.4      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060697   | 0.060697   | 0.060697   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24356    | 0.24356    | 0.24356    |   0.0 |  0.24
Other   |            | 0.02017    |            |       |  0.02

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:    157372 ave 157372 max 157372 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314744 ave 314744 max 314744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314744
Ave neighs/atom = 78.686
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.133614051954, Press = -0.238863817716548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17470.405   -17470.405   -17634.504   -17634.504    317.46096    317.46096    44172.828    44172.828   -867.09077   -867.09077 
   32000   -17478.051   -17478.051   -17637.132   -17637.132    307.75342    307.75342    44155.216    44155.216   -617.19603   -617.19603 
Loop time of 100.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.861 ns/day, 27.890 hours/ns, 9.960 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.921     | 99.921     | 99.921     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060787   | 0.060787   | 0.060787   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40287    | 0.40287    | 0.40287    |   0.0 |  0.40
Other   |            | 0.02023    |            |       |  0.02

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:    157415 ave 157415 max 157415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314830 ave 314830 max 314830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314830
Ave neighs/atom = 78.7075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.092794350654, Press = -0.631787879373131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17478.051   -17478.051   -17637.132   -17637.132    307.75342    307.75342    44155.216    44155.216   -617.19603   -617.19603 
   33000   -17471.464   -17471.464   -17634.624   -17634.624    315.64355    315.64355    44169.293    44169.293   -769.75899   -769.75899 
Loop time of 99.3903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.608 hours/ns, 10.061 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.094     | 99.094     | 99.094     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040548   | 0.040548   | 0.040548   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23346    | 0.23346    | 0.23346    |   0.0 |  0.23
Other   |            | 0.02274    |            |       |  0.02

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:    157400 ave 157400 max 157400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314800 ave 314800 max 314800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314800
Ave neighs/atom = 78.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44148.2068230208

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0