# 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 3.615000009536743*${_u_distance}
variable latticeconst_converted equal 3.615000009536743*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500000953674
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6337488848    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6337488848*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6337488848 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 = 6.95
  ghost atom cutoff = 6.95
  binsize = 3.475, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.95
      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   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47241.634    47241.634    3659.7278    3659.7278 
    1000   -13820.291   -13820.291   -13990.679   -13990.679     329.6269     329.6269    48062.667    48062.667   -660.40842   -660.40842 
Loop time of 18.6949 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.622 ns/day, 5.193 hours/ns, 53.490 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.303     | 18.303     | 18.303     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059489   | 0.059489   | 0.059489   |   0.0 |  0.32
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.29267    | 0.29267    | 0.29267    |   0.0 |  1.57
Other   |            | 0.03975    |            |       |  0.21

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) = 5.369 | 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 
    1000   -13820.291   -13820.291   -13990.679   -13990.679     329.6269     329.6269    48062.667    48062.667   -660.40842   -660.40842 
    2000   -13837.024   -13837.024   -13998.273   -13998.273    311.94657    311.94657    48019.957    48019.957   -506.77621   -506.77621 
Loop time of 19.9889 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.322 ns/day, 5.552 hours/ns, 50.028 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.556     | 19.556     | 19.556     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079999   | 0.079999   | 0.079999   |   0.0 |  0.40
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31326    | 0.31326    | 0.31326    |   0.0 |  1.57
Other   |            | 0.0399     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  515940 ave 515940 max 515940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515940
Ave neighs/atom = 128.985
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) = 5.369 | 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 
    2000   -13837.024   -13837.024   -13998.273   -13998.273    311.94657    311.94657    48019.957    48019.957   -506.77621   -506.77621 
    3000    -13826.02    -13826.02   -13988.208   -13988.208    313.76393    313.76393     47987.28     47987.28    1552.6218    1552.6218 
Loop time of 20.6636 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.181 ns/day, 5.740 hours/ns, 48.394 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.231     | 20.231     | 20.231     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089733   | 0.089733   | 0.089733   |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.30314    | 0.30314    | 0.30314    |   0.0 |  1.47
Other   |            | 0.04004    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  517726 ave 517726 max 517726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517726
Ave neighs/atom = 129.431
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) = 5.369 | 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 
    3000    -13826.02    -13826.02   -13988.208   -13988.208    313.76393    313.76393     47987.28     47987.28    1552.6218    1552.6218 
    4000   -13835.958   -13835.958   -13995.004   -13995.004    307.68498    307.68498    48026.851    48026.851   -351.18112   -351.18112 
Loop time of 20.6812 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.178 ns/day, 5.745 hours/ns, 48.353 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    | 20.137     | 20.137     | 20.137     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099939   | 0.099939   | 0.099939   |   0.0 |  0.48
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.40438    | 0.40438    | 0.40438    |   0.0 |  1.96
Other   |            | 0.03998    |            |       |  0.19

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:  516542 ave 516542 max 516542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516542
Ave neighs/atom = 129.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
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 
    4000   -13835.958   -13835.958   -13995.004   -13995.004    307.68498    307.68498    48026.851    48026.851   -351.18112   -351.18112 
    5000   -13827.528   -13827.528    -13991.28    -13991.28    316.78825    316.78825    48082.652    48082.652    -1441.859    -1441.859 
Loop time of 20.3096 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.254 ns/day, 5.642 hours/ns, 49.238 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.623     | 19.623     | 19.623     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099861   | 0.099861   | 0.099861   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52728    | 0.52728    | 0.52728    |   0.0 |  2.60
Other   |            | 0.05975    |            |       |  0.29

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:  516680 ave 516680 max 516680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516680
Ave neighs/atom = 129.17
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 = 315.672949423297, Press = -513.320373195162
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -13827.528   -13827.528    -13991.28    -13991.28    316.78825    316.78825    48082.652    48082.652    -1441.859    -1441.859 
    6000    -13835.56    -13835.56   -13998.466   -13998.466    315.15262    315.15262    48003.748    48003.748   -51.103798   -51.103798 
Loop time of 19.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.464 ns/day, 5.376 hours/ns, 51.666 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.828     | 18.828     | 18.828     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099649   | 0.099649   | 0.099649   |   0.0 |  0.51
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38722    | 0.38722    | 0.38722    |   0.0 |  2.00
Other   |            | 0.03974    |            |       |  0.21

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:  515464 ave 515464 max 515464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515464
Ave neighs/atom = 128.866
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 = 313.255818465711, Press = -51.0793037743908
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000    -13835.56    -13835.56   -13998.466   -13998.466    315.15262    315.15262    48003.748    48003.748   -51.103798   -51.103798 
    7000   -13827.797   -13827.797   -13992.843   -13992.843    319.29307    319.29307    47977.197    47977.197    1335.0307    1335.0307 
Loop time of 19.3459 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.466 ns/day, 5.374 hours/ns, 51.691 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.969     | 18.969     | 18.969     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049553   | 0.049553   | 0.049553   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26811    | 0.26811    | 0.26811    |   0.0 |  1.39
Other   |            | 0.05943    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  517900 ave 517900 max 517900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517900
Ave neighs/atom = 129.475
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 = 313.325493388323, Press = -7.75739916750129
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -13827.797   -13827.797   -13992.843   -13992.843    319.29307    319.29307    47977.197    47977.197    1335.0307    1335.0307 
    8000   -13834.046   -13834.046   -13993.818   -13993.818    309.09033    309.09033    48030.464    48030.464    -410.8877    -410.8877 
Loop time of 20.6832 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.177 ns/day, 5.745 hours/ns, 48.349 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.155     | 20.155     | 20.155     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10012    | 0.10012    | 0.10012    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34779    | 0.34779    | 0.34779    |   0.0 |  1.68
Other   |            | 0.07991    |            |       |  0.39

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:  517274 ave 517274 max 517274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517274
Ave neighs/atom = 129.319
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 = 313.199738075024, Press = 4.58282103898364
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -13834.046   -13834.046   -13993.818   -13993.818    309.09033    309.09033    48030.464    48030.464    -410.8877    -410.8877 
    9000   -13828.947   -13828.947   -13990.788   -13990.788    313.09265    313.09265     48072.52     48072.52   -1214.9242   -1214.9242 
Loop time of 19.2558 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.487 ns/day, 5.349 hours/ns, 51.932 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.867     | 18.867     | 18.867     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080511   | 0.080511   | 0.080511   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28889    | 0.28889    | 0.28889    |   0.0 |  1.50
Other   |            | 0.01986    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  516246 ave 516246 max 516246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516246
Ave neighs/atom = 129.061
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 = 313.193294997473, Press = -13.5314378073774
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -13828.947   -13828.947   -13990.788   -13990.788    313.09265    313.09265     48072.52     48072.52   -1214.9242   -1214.9242 
   10000   -13832.956   -13832.956   -13992.254   -13992.254    308.17336    308.17336    47975.965    47975.965    1358.0136    1358.0136 
Loop time of 19.9923 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.485     | 19.485     | 19.485     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040023   | 0.040023   | 0.040023   |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42714    | 0.42714    | 0.42714    |   0.0 |  2.14
Other   |            | 0.03996    |            |       |  0.20

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:  515666 ave 515666 max 515666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515666
Ave neighs/atom = 128.917
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 = 313.047337447528, Press = -12.2516346296968
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -13832.956   -13832.956   -13992.254   -13992.254    308.17336    308.17336    47975.965    47975.965    1358.0136    1358.0136 
   11000   -13828.498   -13828.498   -13993.522   -13993.522    319.24917    319.24917    47974.752    47974.752    1325.2185    1325.2185 
Loop time of 19.3643 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.462 ns/day, 5.379 hours/ns, 51.642 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.988     | 18.988     | 18.988     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039745   | 0.039745   | 0.039745   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29706    | 0.29706    | 0.29706    |   0.0 |  1.53
Other   |            | 0.03968    |            |       |  0.20

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:  516954 ave 516954 max 516954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516954
Ave neighs/atom = 129.238
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 = 313.096431949411, Press = 2.55015810187535
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000   -13828.498   -13828.498   -13993.522   -13993.522    319.24917    319.24917    47974.752    47974.752    1325.2185    1325.2185 
   12000   -13832.747   -13832.747   -13994.722   -13994.722    313.35314    313.35314    48069.645    48069.645   -1503.8048   -1503.8048 
Loop time of 18.3639 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.705 ns/day, 5.101 hours/ns, 54.455 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.887     | 17.887     | 17.887     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059735   | 0.059735   | 0.059735   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34853    | 0.34853    | 0.34853    |   0.0 |  1.90
Other   |            | 0.06905    |            |       |  0.38

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:  517334 ave 517334 max 517334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517334
Ave neighs/atom = 129.333
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 = 312.981788276123, Press = -1.2454159243132
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000   -13832.747   -13832.747   -13994.722   -13994.722    313.35314    313.35314    48069.645    48069.645   -1503.8048   -1503.8048 
   13000   -13831.187   -13831.187   -13990.304   -13990.304    307.82351    307.82351    48039.046    48039.046   -277.88306   -277.88306 
Loop time of 18.9149 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.568 ns/day, 5.254 hours/ns, 52.868 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.426     | 18.426     | 18.426     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059969   | 0.059969   | 0.059969   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32833    | 0.32833    | 0.32833    |   0.0 |  1.74
Other   |            | 0.1002     |            |       |  0.53

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:  516402 ave 516402 max 516402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516402
Ave neighs/atom = 129.101
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 = 313.138729957542, Press = -6.37705322371307
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -13831.187   -13831.187   -13990.304   -13990.304    307.82351    307.82351    48039.046    48039.046   -277.88306   -277.88306 
   14000   -13829.761   -13829.761   -13991.229   -13991.229    312.37014    312.37014    48009.037    48009.037      565.237      565.237 
Loop time of 17.5448 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.925 ns/day, 4.874 hours/ns, 56.997 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.058     | 17.058     | 17.058     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12039    | 0.12039    | 0.12039    |   0.0 |  0.69
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34676    | 0.34676    | 0.34676    |   0.0 |  1.98
Other   |            | 0.01989    |            |       |  0.11

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:  515682 ave 515682 max 515682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515682
Ave neighs/atom = 128.921
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 = 313.220896724429, Press = -3.2405779624909
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000   -13829.761   -13829.761   -13991.229   -13991.229    312.37014    312.37014    48009.037    48009.037      565.237      565.237 
   15000    -13830.95    -13830.95   -13992.673   -13992.673    312.86518    312.86518    48016.518    48016.518    180.26091    180.26091 
Loop time of 18.3109 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.718 ns/day, 5.086 hours/ns, 54.612 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.883     | 17.883     | 17.883     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059756   | 0.059756   | 0.059756   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32856    | 0.32856    | 0.32856    |   0.0 |  1.79
Other   |            | 0.04006    |            |       |  0.22

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:  516742 ave 516742 max 516742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516742
Ave neighs/atom = 129.185
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 = 313.333005234556, Press = -1.98943655150931
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000    -13830.95    -13830.95   -13992.673   -13992.673    312.86518    312.86518    48016.518    48016.518    180.26091    180.26091 
   16000   -13826.476   -13826.476    -13990.32    -13990.32    316.96707    316.96707    48037.263    48037.263   -33.831995   -33.831995 
Loop time of 19.1642 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.508 ns/day, 5.323 hours/ns, 52.181 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.625     | 18.625     | 18.625     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079656   | 0.079656   | 0.079656   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41929    | 0.41929    | 0.41929    |   0.0 |  2.19
Other   |            | 0.03973    |            |       |  0.21

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:  516446 ave 516446 max 516446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516446
Ave neighs/atom = 129.112
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 = 313.36069232072, Press = -1.13184045072569
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000   -13826.476   -13826.476    -13990.32    -13990.32    316.96707    316.96707    48037.263    48037.263   -33.831995   -33.831995 
   17000    -13833.17    -13833.17   -13996.876   -13996.876    316.69985    316.69985    48036.274    48036.274   -811.51749   -811.51749 
Loop time of 17.7018 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.881 ns/day, 4.917 hours/ns, 56.491 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.193     | 17.193     | 17.193     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090075   | 0.090075   | 0.090075   |   0.0 |  0.51
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.37829    | 0.37829    | 0.37829    |   0.0 |  2.14
Other   |            | 0.04009    |            |       |  0.23

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:  516170 ave 516170 max 516170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516170
Ave neighs/atom = 129.042
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 = 313.428078050666, Press = -2.56945867006058
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000    -13833.17    -13833.17   -13996.876   -13996.876    316.69985    316.69985    48036.274    48036.274   -811.51749   -811.51749 
   18000    -13830.18    -13830.18   -13992.555   -13992.555    314.12688    314.12688    48034.105    48034.105   -319.69039   -319.69039 
Loop time of 17.7539 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.867 ns/day, 4.932 hours/ns, 56.326 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    | 17.266     | 17.266     | 17.266     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099736   | 0.099736   | 0.099736   |   0.0 |  0.56
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28789    | 0.28789    | 0.28789    |   0.0 |  1.62
Other   |            | 0.09993    |            |       |  0.56

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:  516598 ave 516598 max 516598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516598
Ave neighs/atom = 129.149
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 = 313.504084644312, Press = -1.65744073406016
next a
jump SELF top
variable a loop 2000
run 1000
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 
   18000    -13830.18    -13830.18   -13992.555   -13992.555    314.12688    314.12688    48034.105    48034.105   -319.69039   -319.69039 
   19000   -13832.818   -13832.818   -13997.237   -13997.237    318.08048    318.08048     48012.99     48012.99    -209.8993    -209.8993 
Loop time of 16.8372 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.131 ns/day, 4.677 hours/ns, 59.392 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.469     | 16.469     | 16.469     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039879   | 0.039879   | 0.039879   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30807    | 0.30807    | 0.30807    |   0.0 |  1.83
Other   |            | 0.01994    |            |       |  0.12

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:  516098 ave 516098 max 516098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516098
Ave neighs/atom = 129.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.561612293204, Press = -3.7291429509577
next a
jump SELF top
variable a loop 2000
run 1000
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 
   19000   -13832.818   -13832.818   -13997.237   -13997.237    318.08048    318.08048     48012.99     48012.99    -209.8993    -209.8993 
   20000   -13829.221   -13829.221   -13992.719   -13992.719    316.29837    316.29837    47977.319    47977.319    1308.2668    1308.2668 
Loop time of 16.6312 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.195 ns/day, 4.620 hours/ns, 60.128 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.194     | 16.194     | 16.194     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060011   | 0.060011   | 0.060011   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32687    | 0.32687    | 0.32687    |   0.0 |  1.97
Other   |            | 0.05013    |            |       |  0.30

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:  517436 ave 517436 max 517436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517436
Ave neighs/atom = 129.359
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 = 313.5014675677, Press = 0.0837766560447493
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000   -13829.221   -13829.221   -13992.719   -13992.719    316.29837    316.29837    47977.319    47977.319    1308.2668    1308.2668 
   21000   -13832.908   -13832.908   -13994.851   -13994.851    313.29032    313.29032    48069.361    48069.361   -1472.7413   -1472.7413 
Loop time of 15.8494 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.451 ns/day, 4.403 hours/ns, 63.094 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.511     | 15.511     | 15.511     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039725   | 0.039725   | 0.039725   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27833    | 0.27833    | 0.27833    |   0.0 |  1.76
Other   |            | 0.01995    |            |       |  0.13

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:  516896 ave 516896 max 516896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516896
Ave neighs/atom = 129.224
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 = 313.636968387299, Press = 1.24277984243438
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000   -13832.908   -13832.908   -13994.851   -13994.851    313.29032    313.29032    48069.361    48069.361   -1472.7413   -1472.7413 
   22000   -13830.826   -13830.826   -13994.284   -13994.284    316.22172    316.22172    48077.588    48077.588   -1659.6576   -1659.6576 
Loop time of 14.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.797 ns/day, 4.140 hours/ns, 67.096 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.637     | 14.637     | 14.637     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039433   | 0.039433   | 0.039433   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2084     | 0.2084     | 0.2084     |   0.0 |  1.40
Other   |            | 0.01961    |            |       |  0.13

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:  516478 ave 516478 max 516478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516478
Ave neighs/atom = 129.119
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 = 313.587629566466, Press = -3.5873949053597
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000   -13830.826   -13830.826   -13994.284   -13994.284    316.22172    316.22172    48077.588    48077.588   -1659.6576   -1659.6576 
   23000   -13829.195   -13829.195   -13994.465   -13994.465     319.7265     319.7265    48032.705    48032.705   -365.97614   -365.97614 
Loop time of 17.1961 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.024 ns/day, 4.777 hours/ns, 58.153 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.769     | 16.769     | 16.769     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10018    | 0.10018    | 0.10018    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30747    | 0.30747    | 0.30747    |   0.0 |  1.79
Other   |            | 0.01977    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  516340 ave 516340 max 516340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516340
Ave neighs/atom = 129.085
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 = 313.55874700218, Press = -2.30951605916835
next a
jump SELF top
variable a loop 2000
run 1000
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 
   23000   -13829.195   -13829.195   -13994.465   -13994.465     319.7265     319.7265    48032.705    48032.705   -365.97614   -365.97614 
   24000   -13826.305   -13826.305   -13991.586   -13991.586      319.746      319.746    48030.899    48030.899    9.2656634    9.2656634 
Loop time of 16.3721 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.277 ns/day, 4.548 hours/ns, 61.080 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    | 15.883     | 15.883     | 15.883     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059738   | 0.059738   | 0.059738   |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38909    | 0.38909    | 0.38909    |   0.0 |  2.38
Other   |            | 0.03991    |            |       |  0.24

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:  516456 ave 516456 max 516456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516456
Ave neighs/atom = 129.114
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 = 313.552215315764, Press = -1.80437380131409
next a
jump SELF top
variable a loop 2000
run 1000
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 
   24000   -13826.305   -13826.305   -13991.586   -13991.586      319.746      319.746    48030.899    48030.899    9.2656634    9.2656634 
   25000   -13833.227   -13833.227   -13996.653   -13996.653    316.15898    316.15898    48020.067    48020.067    -311.4934    -311.4934 
Loop time of 16.2844 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.306 ns/day, 4.523 hours/ns, 61.408 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.94      | 15.94      | 15.94      |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039996   | 0.039996   | 0.039996   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26508    | 0.26508    | 0.26508    |   0.0 |  1.63
Other   |            | 0.03971    |            |       |  0.24

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:  516618 ave 516618 max 516618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516618
Ave neighs/atom = 129.155
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 = 313.520367380992, Press = -0.9385874487124
next a
jump SELF top
variable a loop 2000
run 1000
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 
   25000   -13833.227   -13833.227   -13996.653   -13996.653    316.15898    316.15898    48020.067    48020.067    -311.4934    -311.4934 
   26000   -13830.036   -13830.036   -13992.189   -13992.189    313.69559    313.69559    48043.937    48043.937   -555.63397   -555.63397 
Loop time of 14.9858 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.765 ns/day, 4.163 hours/ns, 66.730 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.65      | 14.65      | 14.65      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059397   | 0.059397   | 0.059397   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25646    | 0.25646    | 0.25646    |   0.0 |  1.71
Other   |            | 0.01968    |            |       |  0.13

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:  517174 ave 517174 max 517174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517174
Ave neighs/atom = 129.293
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 = 313.485172255047, Press = -2.25696934288666
next a
jump SELF top
variable a loop 2000
run 1000
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 
   26000   -13830.036   -13830.036   -13992.189   -13992.189    313.69559    313.69559    48043.937    48043.937   -555.63397   -555.63397 
   27000   -13833.601   -13833.601   -13994.497   -13994.497    311.26477    311.26477    47996.947    47996.947    518.94271    518.94271 
Loop time of 13.1687 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.561 ns/day, 3.658 hours/ns, 75.938 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.831     | 12.831     | 12.831     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039947   | 0.039947   | 0.039947   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27766    | 0.27766    | 0.27766    |   0.0 |  2.11
Other   |            | 0.01965    |            |       |  0.15

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:  516426 ave 516426 max 516426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516426
Ave neighs/atom = 129.107
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 = 313.418949646, Press = -2.00832608207973
next a
jump SELF top
variable a loop 2000
run 1000
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 
   27000   -13833.601   -13833.601   -13994.497   -13994.497    311.26477    311.26477    47996.947    47996.947    518.94271    518.94271 
   28000   -13829.229   -13829.229   -13994.774   -13994.774    320.25766    320.25766    48007.655    48007.655    253.66031    253.66031 
Loop time of 14.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.083 ns/day, 3.945 hours/ns, 70.408 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.797     | 13.797     | 13.797     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079609   | 0.079609   | 0.079609   |   0.0 |  0.56
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28649    | 0.28649    | 0.28649    |   0.0 |  2.02
Other   |            | 0.03979    |            |       |  0.28

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:  517084 ave 517084 max 517084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517084
Ave neighs/atom = 129.271
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 = 313.386743614808, Press = -0.143188321889347
next a
jump SELF top
variable a loop 2000
run 1000
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 
   28000   -13829.229   -13829.229   -13994.774   -13994.774    320.25766    320.25766    48007.655    48007.655    253.66031    253.66031 
   29000   -13831.623   -13831.623   -13993.667   -13993.667    313.48474    313.48474    48119.255    48119.255   -2828.1694   -2828.1694 
Loop time of 14.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.149 ns/day, 3.903 hours/ns, 71.164 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.667     | 13.667     | 13.667     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.71
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24555    | 0.24555    | 0.24555    |   0.0 |  1.75
Other   |            | 0.03965    |            |       |  0.28

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:  516764 ave 516764 max 516764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516764
Ave neighs/atom = 129.191
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 = 313.313408948331, Press = 0.620033612015754
next a
jump SELF top
variable a loop 2000
run 1000
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 
   29000   -13831.623   -13831.623   -13993.667   -13993.667    313.48474    313.48474    48119.255    48119.255   -2828.1694   -2828.1694 
   30000   -13830.087   -13830.087   -13991.495   -13991.495    312.25504    312.25504    48069.219    48069.219   -1159.7101   -1159.7101 
Loop time of 15.5712 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.549 ns/day, 4.325 hours/ns, 64.221 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.208     | 15.208     | 15.208     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07981    | 0.07981    | 0.07981    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26347    | 0.26347    | 0.26347    |   0.0 |  1.69
Other   |            | 0.01943    |            |       |  0.12

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:  515620 ave 515620 max 515620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515620
Ave neighs/atom = 128.905
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 = 313.272328952974, Press = -3.09342512007055
next a
jump SELF top
variable a loop 2000
run 1000
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 
   30000   -13830.087   -13830.087   -13991.495   -13991.495    312.25504    312.25504    48069.219    48069.219   -1159.7101   -1159.7101 
   31000   -13831.609   -13831.609   -13998.057   -13998.057    322.00416    322.00416    47987.955    47987.955    464.31975    464.31975 
Loop time of 14.6979 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.037 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.41      | 14.41      | 14.41      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040254   | 0.040254   | 0.040254   |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20727    | 0.20727    | 0.20727    |   0.0 |  1.41
Other   |            | 0.03999    |            |       |  0.27

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:  515740 ave 515740 max 515740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515740
Ave neighs/atom = 128.935
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 = 313.284426580434, Press = -1.69861471533159
next a
jump SELF top
variable a loop 2000
run 1000
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 
   31000   -13831.609   -13831.609   -13998.057   -13998.057    322.00416    322.00416    47987.955    47987.955    464.31975    464.31975 
   32000   -13830.986   -13830.986   -13991.832   -13991.832    311.16843    311.16843    47991.142    47991.142    910.99428    910.99428 
Loop time of 15.6529 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.520 ns/day, 4.348 hours/ns, 63.886 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.167     | 15.167     | 15.167     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099627   | 0.099627   | 0.099627   |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36669    | 0.36669    | 0.36669    |   0.0 |  2.34
Other   |            | 0.01947    |            |       |  0.12

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:  517790 ave 517790 max 517790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517790
Ave neighs/atom = 129.447
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 = 313.268164832497, Press = -0.419418807417242
next a
jump SELF top
variable a loop 2000
run 1000
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 
   32000   -13830.986   -13830.986   -13991.832   -13991.832    311.16843    311.16843    47991.142    47991.142    910.99428    910.99428 
   33000    -13825.02    -13825.02   -13986.153   -13986.153    311.72254    311.72254    48063.725    48063.725    -423.8992    -423.8992 
Loop time of 13.8493 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.239 ns/day, 3.847 hours/ns, 72.206 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.403     | 13.403     | 13.403     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1399     | 0.1399     | 0.1399     |   0.0 |  1.01
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.26606    | 0.26606    | 0.26606    |   0.0 |  1.92
Other   |            | 0.03984    |            |       |  0.29

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:  516620 ave 516620 max 516620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516620
Ave neighs/atom = 129.155
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 = 313.334387805527, Press = 0.354285113321485
next a
jump SELF top
variable a loop 2000
run 1000
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 
   33000    -13825.02    -13825.02   -13986.153   -13986.153    311.72254    311.72254    48063.725    48063.725    -423.8992    -423.8992 
   34000   -13830.057   -13830.057   -13990.437   -13990.437      310.266      310.266    48112.779    48112.779   -2312.8749   -2312.8749 
Loop time of 13.7751 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.272 ns/day, 3.826 hours/ns, 72.595 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.451     | 13.451     | 13.451     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058811   | 0.058811   | 0.058811   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24578    | 0.24578    | 0.24578    |   0.0 |  1.78
Other   |            | 0.01944    |            |       |  0.14

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:  515024 ave 515024 max 515024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515024
Ave neighs/atom = 128.756
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 = 313.316263378858, Press = -2.5992588948231
next a
jump SELF top
variable a loop 2000
run 1000
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 
   34000   -13830.057   -13830.057   -13990.437   -13990.437      310.266      310.266    48112.779    48112.779   -2312.8749   -2312.8749 
   35000   -13831.335   -13831.335   -13993.625   -13993.625    313.96172    313.96172    47989.235    47989.235    863.37239    863.37239 
Loop time of 16.2568 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.315 ns/day, 4.516 hours/ns, 61.513 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.811     | 15.811     | 15.811     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059853   | 0.059853   | 0.059853   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32618    | 0.32618    | 0.32618    |   0.0 |  2.01
Other   |            | 0.05987    |            |       |  0.37

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:  514714 ave 514714 max 514714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 514714
Ave neighs/atom = 128.679
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 = 313.328473033773, Press = -2.29683221546458
next a
jump SELF top
variable a loop 2000
run 1000
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 
   35000   -13831.335   -13831.335   -13993.625   -13993.625    313.96172    313.96172    47989.235    47989.235    863.37239    863.37239 
   36000   -13829.498   -13829.498   -13991.442   -13991.442    313.29107    313.29107    48006.237    48006.237    644.64542    644.64542 
Loop time of 15.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.633 ns/day, 4.261 hours/ns, 65.194 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.952     | 14.952     | 14.952     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060031   | 0.060031   | 0.060031   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28648    | 0.28648    | 0.28648    |   0.0 |  1.87
Other   |            | 0.03994    |            |       |  0.26

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:  517266 ave 517266 max 517266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517266
Ave neighs/atom = 129.316
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
48022.676660603

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0