# 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 4.077997982501984*${_u_distance}
variable latticeconst_converted equal 4.077997982501984*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07799798250198
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000389814 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Pun_2017_Au__MO_188701096956_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.3818985652    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*1*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.3818985652*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.3818985652 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.05033
  ghost atom cutoff = 8.05033
  binsize = 4.02516, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.05033
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15547.791   -15547.791       -15720       -15720       333.15       333.15    67817.382    67817.382    2712.2346    2712.2346 
    1000   -15363.129   -15363.129   -15538.653   -15538.653    339.56329    339.56329    68605.101    68605.101     -2528.53     -2528.53 
Loop time of 19.9239 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.336 ns/day, 5.534 hours/ns, 50.191 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.552     | 19.552     | 19.552     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080894   | 0.080894   | 0.080894   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27081    | 0.27081    | 0.27081    |   0.0 |  1.36
Other   |            | 0.01997    |            |       |  0.10

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15363.129   -15363.129   -15538.653   -15538.653    339.56329    339.56329    68605.101    68605.101     -2528.53     -2528.53 
    2000   -15378.562   -15378.562   -15551.576   -15551.576    334.70643    334.70643    68481.634    68481.634   -432.62057   -432.62057 
Loop time of 23.2182 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.721 ns/day, 6.449 hours/ns, 43.070 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.755     | 22.755     | 22.755     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080982   | 0.080982   | 0.080982   |   0.0 |  0.35
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.3617     | 0.3617     | 0.3617     |   0.0 |  1.56
Other   |            | 0.02006    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6010 ave 6010 max 6010 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:  539396 ave 539396 max 539396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539396
Ave neighs/atom = 134.849
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15378.562   -15378.562   -15551.576   -15551.576    334.70643    334.70643    68481.634    68481.634   -432.62057   -432.62057 
    3000   -15375.274   -15375.274    -15546.41    -15546.41    331.07499    331.07499    68465.656    68465.656    314.07346    314.07346 
Loop time of 23.3797 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.696 ns/day, 6.494 hours/ns, 42.772 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.965     | 22.965     | 22.965     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08169    | 0.08169    | 0.08169    |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31244    | 0.31244    | 0.31244    |   0.0 |  1.34
Other   |            | 0.02023    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6021 ave 6021 max 6021 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:  539304 ave 539304 max 539304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539304
Ave neighs/atom = 134.826
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15375.274   -15375.274    -15546.41    -15546.41    331.07499    331.07499    68465.656    68465.656    314.07346    314.07346 
    4000   -15376.556   -15376.556   -15552.323   -15552.323    340.03378    340.03378    68486.736    68486.736   -679.33618   -679.33618 
Loop time of 21.2088 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.074 ns/day, 5.891 hours/ns, 47.150 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.766     | 20.766     | 20.766     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13177    | 0.13177    | 0.13177    |   0.0 |  0.62
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26064    | 0.26064    | 0.26064    |   0.0 |  1.23
Other   |            | 0.05004    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6042 ave 6042 max 6042 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:  539674 ave 539674 max 539674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539674
Ave neighs/atom = 134.918
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15376.556   -15376.556   -15552.323   -15552.323    340.03378    340.03378    68486.736    68486.736   -679.33618   -679.33618 
    5000   -15374.726   -15374.726    -15549.18    -15549.18     337.4939     337.4939    68430.732    68430.732     976.8219     976.8219 
Loop time of 22.6995 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.806 ns/day, 6.305 hours/ns, 44.054 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.289     | 22.289     | 22.289     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041928   | 0.041928   | 0.041928   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32862    | 0.32862    | 0.32862    |   0.0 |  1.45
Other   |            | 0.04031    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6024 ave 6024 max 6024 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:  539516 ave 539516 max 539516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539516
Ave neighs/atom = 134.879
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 = 330.788938750918, Press = -224.12843573249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15374.726   -15374.726    -15549.18    -15549.18     337.4939     337.4939    68430.732    68430.732     976.8219     976.8219 
    6000   -15373.901   -15373.901   -15547.363   -15547.363    335.57302    335.57302    68426.706    68426.706    1221.5491    1221.5491 
Loop time of 23.1689 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.729 ns/day, 6.436 hours/ns, 43.161 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.619     | 22.619     | 22.619     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10128    | 0.10128    | 0.10128    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38846    | 0.38846    | 0.38846    |   0.0 |  1.68
Other   |            | 0.06037    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6042 ave 6042 max 6042 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:  539738 ave 539738 max 539738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539738
Ave neighs/atom = 134.935
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 = 333.417374211109, Press = -23.2963429730855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15373.901   -15373.901   -15547.363   -15547.363    335.57302    335.57302    68426.706    68426.706    1221.5491    1221.5491 
    7000   -15379.005   -15379.005   -15551.245   -15551.245    333.21078    333.21078     68401.56     68401.56      1528.91      1528.91 
Loop time of 21.1637 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.082 ns/day, 5.879 hours/ns, 47.251 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.777     | 20.777     | 20.777     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062289   | 0.062289   | 0.062289   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28457    | 0.28457    | 0.28457    |   0.0 |  1.34
Other   |            | 0.04013    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6097 ave 6097 max 6097 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:  539728 ave 539728 max 539728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539728
Ave neighs/atom = 134.932
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 = 333.004690492926, Press = 13.6832809848714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15379.005   -15379.005   -15551.245   -15551.245    333.21078    333.21078     68401.56     68401.56      1528.91      1528.91 
    8000   -15372.213   -15372.213   -15547.586   -15547.586    339.27152    339.27152    68439.028    68439.028    957.14255    957.14255 
Loop time of 23.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.606 ns/day, 6.656 hours/ns, 41.736 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.552     | 23.552     | 23.552     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081693   | 0.081693   | 0.081693   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26621    | 0.26621    | 0.26621    |   0.0 |  1.11
Other   |            | 0.06005    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6064 ave 6064 max 6064 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:  539726 ave 539726 max 539726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539726
Ave neighs/atom = 134.931
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 = 333.122569228349, Press = -6.94503329012872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15372.213   -15372.213   -15547.586   -15547.586    339.27152    339.27152    68439.028    68439.028    957.14255    957.14255 
    9000   -15374.088   -15374.088   -15547.548   -15547.548    335.57072    335.57072    68509.485    68509.485   -795.40459   -795.40459 
Loop time of 24.3939 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.542 ns/day, 6.776 hours/ns, 40.994 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.824     | 23.824     | 23.824     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082024   | 0.082024   | 0.082024   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42433    | 0.42433    | 0.42433    |   0.0 |  1.74
Other   |            | 0.06335    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6102 ave 6102 max 6102 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:  539668 ave 539668 max 539668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539668
Ave neighs/atom = 134.917
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 = 332.852542760318, Press = -7.72306734842742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15374.088   -15374.088   -15547.548   -15547.548    335.57072    335.57072    68509.485    68509.485   -795.40459   -795.40459 
   10000   -15380.174   -15380.174   -15550.839   -15550.839    330.16259    330.16259    68436.078    68436.078    692.14959    692.14959 
Loop time of 23.4196 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.505 hours/ns, 42.699 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.913     | 22.913     | 22.913     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060967   | 0.060967   | 0.060967   |   0.0 |  0.26
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.42505    | 0.42505    | 0.42505    |   0.0 |  1.81
Other   |            | 0.02021    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5981 ave 5981 max 5981 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:  539548 ave 539548 max 539548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539548
Ave neighs/atom = 134.887
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 = 332.852192640432, Press = -10.2505332242848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15380.174   -15380.174   -15550.839   -15550.839    330.16259    330.16259    68436.078    68436.078    692.14959    692.14959 
   11000   -15373.576   -15373.576   -15547.917   -15547.917    337.27281    337.27281    68399.757    68399.757    1970.9399    1970.9399 
Loop time of 23.3909 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.694 ns/day, 6.497 hours/ns, 42.752 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.744     | 22.744     | 22.744     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16203    | 0.16203    | 0.16203    |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44449    | 0.44449    | 0.44449    |   0.0 |  1.90
Other   |            | 0.04029    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6067 ave 6067 max 6067 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:  539544 ave 539544 max 539544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539544
Ave neighs/atom = 134.886
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 = 332.741113866464, Press = -4.802554274917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15373.576   -15373.576   -15547.917   -15547.917    337.27281    337.27281    68399.757    68399.757    1970.9399    1970.9399 
   12000   -15381.572   -15381.572   -15553.334   -15553.334    332.28427    332.28427    68428.983    68428.983    731.25093    731.25093 
Loop time of 23.4693 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.021     | 23.021     | 23.021     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062271   | 0.062271   | 0.062271   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34598    | 0.34598    | 0.34598    |   0.0 |  1.47
Other   |            | 0.04021    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6090 ave 6090 max 6090 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:  539684 ave 539684 max 539684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539684
Ave neighs/atom = 134.921
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 = 332.800183896313, Press = -4.53325715317797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15381.572   -15381.572   -15553.334   -15553.334    332.28427    332.28427    68428.983    68428.983    731.25093    731.25093 
   13000       -15376       -15376   -15549.364   -15549.364    335.38491    335.38491    68412.786    68412.786    1496.5029    1496.5029 
Loop time of 23.4336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.687 ns/day, 6.509 hours/ns, 42.674 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.884     | 22.884     | 22.884     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082224   | 0.082224   | 0.082224   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36639    | 0.36639    | 0.36639    |   0.0 |  1.56
Other   |            | 0.1006     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6052 ave 6052 max 6052 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:  539478 ave 539478 max 539478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539478
Ave neighs/atom = 134.869
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 = 332.705514785236, Press = -1.85895459510696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000       -15376       -15376   -15549.364   -15549.364    335.38491    335.38491    68412.786    68412.786    1496.5029    1496.5029 
   14000   -15373.593   -15373.593   -15545.134   -15545.134    331.85751    331.85751    68427.352    68427.352    1416.6649    1416.6649 
Loop time of 23.4796 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.680 ns/day, 6.522 hours/ns, 42.590 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.881     | 22.881     | 22.881     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09196    | 0.09196    | 0.09196    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42701    | 0.42701    | 0.42701    |   0.0 |  1.82
Other   |            | 0.0801     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6034 ave 6034 max 6034 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:  539732 ave 539732 max 539732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539732
Ave neighs/atom = 134.933
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 = 332.747620750284, Press = -2.82491568746342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15373.593   -15373.593   -15545.134   -15545.134    331.85751    331.85751    68427.352    68427.352    1416.6649    1416.6649 
   15000   -15378.683   -15378.683   -15549.437   -15549.437    330.33465    330.33465    68507.509    68507.509   -928.21155   -928.21155 
Loop time of 23.2515 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.716 ns/day, 6.459 hours/ns, 43.008 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.805     | 22.805     | 22.805     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08127    | 0.08127    | 0.08127    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34473    | 0.34473    | 0.34473    |   0.0 |  1.48
Other   |            | 0.02006    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6018 ave 6018 max 6018 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:  539834 ave 539834 max 539834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539834
Ave neighs/atom = 134.958
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 = 332.83260164311, Press = -6.13929841310686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15378.683   -15378.683   -15549.437   -15549.437    330.33465    330.33465    68507.509    68507.509   -928.21155   -928.21155 
   16000   -15374.344   -15374.344   -15548.545   -15548.545    337.00306    337.00306    68473.904    68473.904    20.650266    20.650266 
Loop time of 23.2643 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.984 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.698     | 22.698     | 22.698     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10163    | 0.10163    | 0.10163    |   0.0 |  0.44
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40432    | 0.40432    | 0.40432    |   0.0 |  1.74
Other   |            | 0.06012    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6054 ave 6054 max 6054 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:  539458 ave 539458 max 539458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539458
Ave neighs/atom = 134.864
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 = 332.957793177526, Press = -3.17324038476128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15374.344   -15374.344   -15548.545   -15548.545    337.00306    337.00306    68473.904    68473.904    20.650266    20.650266 
   17000   -15377.069   -15377.069   -15551.346   -15551.346    337.15088    337.15088    68413.337    68413.337    1253.3911    1253.3911 
Loop time of 23.3876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.694 ns/day, 6.497 hours/ns, 42.758 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.901     | 22.901     | 22.901     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081746   | 0.081746   | 0.081746   |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34484    | 0.34484    | 0.34484    |   0.0 |  1.47
Other   |            | 0.06031    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6047 ave 6047 max 6047 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:  539484 ave 539484 max 539484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539484
Ave neighs/atom = 134.871
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 = 333.038892419889, Press = -4.10117988570406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15377.069   -15377.069   -15551.346   -15551.346    337.15088    337.15088    68413.337    68413.337    1253.3911    1253.3911 
   18000   -15381.742   -15381.742    -15551.89    -15551.89    329.16257    329.16257    68352.356    68352.356    2575.4333    2575.4333 
Loop time of 25.3862 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.403 ns/day, 7.052 hours/ns, 39.391 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.798     | 24.798     | 24.798     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091954   | 0.091954   | 0.091954   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4161     | 0.4161     | 0.4161     |   0.0 |  1.64
Other   |            | 0.0803     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6044 ave 6044 max 6044 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:  539726 ave 539726 max 539726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539726
Ave neighs/atom = 134.931
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 = 333.105883688971, Press = -0.895583812470931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15381.742   -15381.742    -15551.89    -15551.89    329.16257    329.16257    68352.356    68352.356    2575.4333    2575.4333 
   19000   -15377.439   -15377.439   -15546.872   -15546.872     327.7796     327.7796    68511.546    68511.546   -957.84938   -957.84938 
Loop time of 27.558 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.287 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.111     | 27.111     | 27.111     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071374   | 0.071374   | 0.071374   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35576    | 0.35576    | 0.35576    |   0.0 |  1.29
Other   |            | 0.02013    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6061 ave 6061 max 6061 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:  539960 ave 539960 max 539960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539960
Ave neighs/atom = 134.99
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 = 333.034033494622, Press = -0.425318018395652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15377.439   -15377.439   -15546.872   -15546.872     327.7796     327.7796    68511.546    68511.546   -957.84938   -957.84938 
   20000   -15376.224   -15376.224   -15548.417   -15548.417    333.12085    333.12085    68514.283    68514.283   -1080.5806   -1080.5806 
Loop time of 28.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.056 ns/day, 7.853 hours/ns, 35.371 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.771     | 27.771     | 27.771     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091286   | 0.091286   | 0.091286   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36927    | 0.36927    | 0.36927    |   0.0 |  1.31
Other   |            | 0.04037    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6042 ave 6042 max 6042 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:  539552 ave 539552 max 539552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539552
Ave neighs/atom = 134.888
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 = 333.005112922005, Press = -2.85687041915596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15376.224   -15376.224   -15548.417   -15548.417    333.12085    333.12085    68514.283    68514.283   -1080.5806   -1080.5806 
   21000   -15373.848   -15373.848   -15546.022   -15546.022    333.08309    333.08309    68474.961    68474.961    138.66583    138.66583 
Loop time of 27.5887 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.132 ns/day, 7.664 hours/ns, 36.247 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    | 27.093     | 27.093     | 27.093     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081243   | 0.081243   | 0.081243   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37416    | 0.37416    | 0.37416    |   0.0 |  1.36
Other   |            | 0.04025    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6024 ave 6024 max 6024 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:  539552 ave 539552 max 539552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539552
Ave neighs/atom = 134.888
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 = 332.8987983515, Press = -2.19430037334726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15373.848   -15373.848   -15546.022   -15546.022    333.08309    333.08309    68474.961    68474.961    138.66583    138.66583 
   22000   -15375.228   -15375.228   -15549.353   -15549.353    336.85648    336.85648    68446.275    68446.275    601.46418    601.46418 
Loop time of 28.0825 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.077 ns/day, 7.801 hours/ns, 35.609 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.562     | 27.562     | 27.562     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1127     | 0.1127     | 0.1127     |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34778    | 0.34778    | 0.34778    |   0.0 |  1.24
Other   |            | 0.06024    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6034 ave 6034 max 6034 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:  539634 ave 539634 max 539634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539634
Ave neighs/atom = 134.909
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 = 332.93603713172, Press = -2.22006959742534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15375.228   -15375.228   -15549.353   -15549.353    336.85648    336.85648    68446.275    68446.275    601.46418    601.46418 
   23000   -15377.466   -15377.466   -15550.164   -15550.164    334.09557    334.09557     68431.39     68431.39    865.40573    865.40573 
Loop time of 27.6658 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.123 ns/day, 7.685 hours/ns, 36.146 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.955     | 26.955     | 26.955     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083397   | 0.083397   | 0.083397   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.60699    | 0.60699    | 0.60699    |   0.0 |  2.19
Other   |            | 0.0202     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6024 ave 6024 max 6024 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:  539596 ave 539596 max 539596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539596
Ave neighs/atom = 134.899
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 = 332.944730329106, Press = -1.72514961307711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15377.466   -15377.466   -15550.164   -15550.164    334.09557    334.09557     68431.39     68431.39    865.40573    865.40573 
   24000   -15378.606   -15378.606   -15551.613   -15551.613    334.69244    334.69244    68434.768    68434.768    644.86807    644.86807 
Loop time of 28.1779 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.066 ns/day, 7.827 hours/ns, 35.489 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.538     | 27.538     | 27.538     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10158    | 0.10158    | 0.10158    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49803    | 0.49803    | 0.49803    |   0.0 |  1.77
Other   |            | 0.0403     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6047 ave 6047 max 6047 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:  539610 ave 539610 max 539610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539610
Ave neighs/atom = 134.903
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 = 332.995084849594, Press = -2.04053038655935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15378.606   -15378.606   -15551.613   -15551.613    334.69244    334.69244    68434.768    68434.768    644.86807    644.86807 
   25000    -15372.39    -15372.39   -15546.201   -15546.201    336.24875    336.24875    68446.177    68446.177    933.11189    933.11189 
Loop time of 26.8202 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.221 ns/day, 7.450 hours/ns, 37.285 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    | 26.351     | 26.351     | 26.351     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061627   | 0.061627   | 0.061627   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36703    | 0.36703    | 0.36703    |   0.0 |  1.37
Other   |            | 0.04025    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6089 ave 6089 max 6089 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:  539710 ave 539710 max 539710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539710
Ave neighs/atom = 134.928
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 = 332.97651490372, Press = -1.40757987025201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -15372.39    -15372.39   -15546.201   -15546.201    336.24875    336.24875    68446.177    68446.177    933.11189    933.11189 
   26000   -15374.749   -15374.749   -15551.829   -15551.829      342.572      342.572    68419.243    68419.243    1100.5711    1100.5711 
Loop time of 27.1188 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.533 hours/ns, 36.875 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    | 26.729     | 26.729     | 26.729     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.121      | 0.121      | 0.121      |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24806    | 0.24806    | 0.24806    |   0.0 |  0.91
Other   |            | 0.0206     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6033 ave 6033 max 6033 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:  539564 ave 539564 max 539564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539564
Ave neighs/atom = 134.891
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 = 333.004154493791, Press = -2.26290748402257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15374.749   -15374.749   -15551.829   -15551.829      342.572      342.572    68419.243    68419.243    1100.5711    1100.5711 
   27000   -15379.615   -15379.615   -15548.631   -15548.631    326.97218    326.97218    68418.682    68418.682    1302.6805    1302.6805 
Loop time of 26.6976 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.416 hours/ns, 37.456 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.928     | 25.928     | 25.928     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27174    | 0.27174    | 0.27174    |   0.0 |  1.02
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.4571     | 0.4571     | 0.4571     |   0.0 |  1.71
Other   |            | 0.04031    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6020 ave 6020 max 6020 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:  539752 ave 539752 max 539752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539752
Ave neighs/atom = 134.938
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 = 332.964602844786, Press = -3.91794943549281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15379.615   -15379.615   -15548.631   -15548.631    326.97218    326.97218    68418.682    68418.682    1302.6805    1302.6805 
   28000   -15369.497   -15369.497   -15544.476   -15544.476    338.50783    338.50783    68468.418    68468.418    389.03807    389.03807 
Loop time of 24.6429 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.845 hours/ns, 40.580 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    | 24.175     | 24.175     | 24.175     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042078   | 0.042078   | 0.042078   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38614    | 0.38614    | 0.38614    |   0.0 |  1.57
Other   |            | 0.0401     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6104 ave 6104 max 6104 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:  539752 ave 539752 max 539752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539752
Ave neighs/atom = 134.938
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 = 332.97042420856, Press = -0.495944887106291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15369.497   -15369.497   -15544.476   -15544.476    338.50783    338.50783    68468.418    68468.418    389.03807    389.03807 
   29000   -15379.066   -15379.066   -15548.733   -15548.733    328.23352    328.23352    68458.729    68458.729    195.38656    195.38656 
Loop time of 23.1313 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.735 ns/day, 6.425 hours/ns, 43.232 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.534     | 22.534     | 22.534     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45535    | 0.45535    | 0.45535    |   0.0 |  1.97
Other   |            | 0.01999    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6084 ave 6084 max 6084 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:  539644 ave 539644 max 539644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539644
Ave neighs/atom = 134.911
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 = 333.031755805331, Press = -1.81620555131694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15379.066   -15379.066   -15548.733   -15548.733    328.23352    328.23352    68458.729    68458.729    195.38656    195.38656 
   30000   -15376.272   -15376.272   -15548.666   -15548.666    333.50888    333.50888    68482.373    68482.373   -227.00515   -227.00515 
Loop time of 23.1187 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.737 ns/day, 6.422 hours/ns, 43.255 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.692     | 22.692     | 22.692     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081082   | 0.081082   | 0.081082   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32521    | 0.32521    | 0.32521    |   0.0 |  1.41
Other   |            | 0.01992    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6063 ave 6063 max 6063 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:  539658 ave 539658 max 539658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539658
Ave neighs/atom = 134.915
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 = 333.102854413177, Press = -1.18408092533357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15376.272   -15376.272   -15548.666   -15548.666    333.50888    333.50888    68482.373    68482.373   -227.00515   -227.00515 
   31000   -15378.876   -15378.876   -15550.341   -15550.341    331.71189    331.71189      68477.8      68477.8   -428.25343   -428.25343 
Loop time of 22.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.867 ns/day, 6.206 hours/ns, 44.761 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.973     | 21.973     | 21.973     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08142    | 0.08142    | 0.08142    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2466     | 0.2466     | 0.2466     |   0.0 |  1.10
Other   |            | 0.04032    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6045 ave 6045 max 6045 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:  539626 ave 539626 max 539626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539626
Ave neighs/atom = 134.906
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 = 333.123009632754, Press = -1.23636517319321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15378.876   -15378.876   -15550.341   -15550.341    331.71189    331.71189      68477.8      68477.8   -428.25343   -428.25343 
   32000   -15368.447   -15368.447   -15544.305   -15544.305    340.20822    340.20822    68479.365    68479.365     103.4069     103.4069 
Loop time of 21.9374 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.938 ns/day, 6.094 hours/ns, 45.584 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.46      | 21.46      | 21.46      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10091    | 0.10091    | 0.10091    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31621    | 0.31621    | 0.31621    |   0.0 |  1.44
Other   |            | 0.0602     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6033 ave 6033 max 6033 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:  539708 ave 539708 max 539708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539708
Ave neighs/atom = 134.927
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 = 333.166875111129, Press = -2.67320826713782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15368.447   -15368.447   -15544.305   -15544.305    340.20822    340.20822    68479.365    68479.365     103.4069     103.4069 
   33000   -15374.052   -15374.052   -15545.673   -15545.673    332.01209    332.01209    68448.859    68448.859    702.66456    702.66456 
Loop time of 23.0001 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.756 ns/day, 6.389 hours/ns, 43.478 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.414     | 22.414     | 22.414     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061257   | 0.061257   | 0.061257   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50518    | 0.50518    | 0.50518    |   0.0 |  2.20
Other   |            | 0.01989    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6098 ave 6098 max 6098 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:  539734 ave 539734 max 539734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539734
Ave neighs/atom = 134.934
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 = 333.224002875987, Press = -1.4667742074066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15374.052   -15374.052   -15545.673   -15545.673    332.01209    332.01209    68448.859    68448.859    702.66456    702.66456 
   34000   -15384.695   -15384.695   -15553.478   -15553.478    326.52327    326.52327    68392.532    68392.532    1450.4647    1450.4647 
Loop time of 22.8398 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.783 ns/day, 6.344 hours/ns, 43.783 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.401     | 22.401     | 22.401     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041875   | 0.041875   | 0.041875   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32718    | 0.32718    | 0.32718    |   0.0 |  1.43
Other   |            | 0.07017    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6095 ave 6095 max 6095 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:  539772 ave 539772 max 539772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539772
Ave neighs/atom = 134.943
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 = 333.154292490692, Press = -0.654709028072116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15384.695   -15384.695   -15553.478   -15553.478    326.52327    326.52327    68392.532    68392.532    1450.4647    1450.4647 
   35000   -15377.948   -15377.948   -15551.271   -15551.271    335.30461    335.30461    68465.215    68465.215   -101.12503   -101.12503 
Loop time of 21.4259 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.032 ns/day, 5.952 hours/ns, 46.672 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.049     | 21.049     | 21.049     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070822   | 0.070822   | 0.070822   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26603    | 0.26603    | 0.26603    |   0.0 |  1.24
Other   |            | 0.03985    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5993 ave 5993 max 5993 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:  539802 ave 539802 max 539802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539802
Ave neighs/atom = 134.951
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 = 333.114771172374, Press = -0.800596237695494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -15377.948   -15377.948   -15551.271   -15551.271    335.30461    335.30461    68465.215    68465.215   -101.12503   -101.12503 
   36000   -15377.752   -15377.752   -15546.277   -15546.277    326.02345    326.02345    68499.314    68499.314    -607.0831    -607.0831 
Loop time of 21.3677 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.043 ns/day, 5.935 hours/ns, 46.800 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.97      | 20.97      | 20.97      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11132    | 0.11132    | 0.11132    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26583    | 0.26583    | 0.26583    |   0.0 |  1.24
Other   |            | 0.02015    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6022 ave 6022 max 6022 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:  539702 ave 539702 max 539702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539702
Ave neighs/atom = 134.925
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 = 333.175010712382, Press = -0.586202839866551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15377.752   -15377.752   -15546.277   -15546.277    326.02345    326.02345    68499.314    68499.314    -607.0831    -607.0831 
   37000   -15373.647   -15373.647   -15546.587   -15546.587    334.56569    334.56569    68421.802    68421.802    1470.2206    1470.2206 
Loop time of 20.9348 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.127 ns/day, 5.815 hours/ns, 47.767 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.527     | 20.527     | 20.527     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081681   | 0.081681   | 0.081681   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30588    | 0.30588    | 0.30588    |   0.0 |  1.46
Other   |            | 0.02025    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6037 ave 6037 max 6037 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:  539608 ave 539608 max 539608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539608
Ave neighs/atom = 134.902
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 = 333.174979386712, Press = -0.333205324918229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -15373.647   -15373.647   -15546.587   -15546.587    334.56569    334.56569    68421.802    68421.802    1470.2206    1470.2206 
   38000   -15379.431   -15379.431   -15550.767   -15550.767    331.46092    331.46092    68444.554    68444.554    394.72954    394.72954 
Loop time of 17.1025 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.052 ns/day, 4.751 hours/ns, 58.471 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.815     | 16.815     | 16.815     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089      | 0.089      | 0.089      |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16822    | 0.16822    | 0.16822    |   0.0 |  0.98
Other   |            | 0.03031    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6065 ave 6065 max 6065 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:  539770 ave 539770 max 539770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539770
Ave neighs/atom = 134.942
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 = 333.119780818941, Press = 0.385125473086623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -15379.431   -15379.431   -15550.767   -15550.767    331.46092    331.46092    68444.554    68444.554    394.72954    394.72954 
   39000   -15370.276   -15370.276   -15546.229   -15546.229    340.39331    340.39331    68421.382    68421.382    1481.8816    1481.8816 
Loop time of 21.4839 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.022 ns/day, 5.968 hours/ns, 46.547 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.097     | 21.097     | 21.097     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1013     | 0.1013     | 0.1013     |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26491    | 0.26491    | 0.26491    |   0.0 |  1.23
Other   |            | 0.02018    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6043 ave 6043 max 6043 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:  539816 ave 539816 max 539816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539816
Ave neighs/atom = 134.954
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 = 333.144002072653, Press = 1.22966921330966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -15370.276   -15370.276   -15546.229   -15546.229    340.39331    340.39331    68421.382    68421.382    1481.8816    1481.8816 
   40000   -15378.438   -15378.438   -15551.871   -15551.871     335.5167     335.5167    68475.478    68475.478   -406.15424   -406.15424 
Loop time of 19.2282 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.493 ns/day, 5.341 hours/ns, 52.007 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.699     | 18.699     | 18.699     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15169    | 0.15169    | 0.15169    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35741    | 0.35741    | 0.35741    |   0.0 |  1.86
Other   |            | 0.02013    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6077 ave 6077 max 6077 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:  539724 ave 539724 max 539724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539724
Ave neighs/atom = 134.931
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68471.5642322287

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0