# 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 3.614728152751923*${_u_distance}
variable latticeconst_converted equal 3.614728152751923*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472815275192
Lattice spacing in x,y,z = 3.61473 3.61473 3.61473
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00052309 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_CaiYe_1996_AlCu__MO_942551040047_005
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 47230.9764934248    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47230.9764934248/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47230.9764934248/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47230.9764934248/(1*1*${_u_distance})
variable      V0_metal equal 47230.9764934248/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47230.9764934248*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47230.9764934248 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 = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.6825
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -13936.4     -13936.4   -14098.271   -14098.271       313.15       313.15    47230.976    47230.976    3660.6685    3660.6685 
    1000   -13759.316   -13759.316   -13926.721   -13926.721    323.85607    323.85607    48133.808    48133.808   -826.46079   -826.46079 
Loop time of 38.7189 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.231 ns/day, 10.755 hours/ns, 25.827 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    | 38.251     | 38.251     | 38.251     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073405   | 0.073405   | 0.073405   |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33299    | 0.33299    | 0.33299    |   0.0 |  0.86
Other   |            | 0.06096    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13759.316   -13759.316   -13926.721   -13926.721    323.85607    323.85607    48133.808    48133.808   -826.46079   -826.46079 
    2000    -13775.51    -13775.51   -13935.107   -13935.107    308.75078    308.75078    48071.797    48071.797    -283.7024    -283.7024 
Loop time of 37.6075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.297 ns/day, 10.447 hours/ns, 26.590 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.908     | 36.908     | 36.908     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20407    | 0.20407    | 0.20407    |   0.0 |  0.54
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45385    | 0.45385    | 0.45385    |   0.0 |  1.21
Other   |            | 0.04124    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  888792 ave 888792 max 888792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888792
Ave neighs/atom = 222.198
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13775.51    -13775.51   -13935.107   -13935.107    308.75078    308.75078    48071.797    48071.797    -283.7024    -283.7024 
    3000    -13764.97    -13764.97   -13931.172   -13931.172    321.52929    321.52929    48058.627    48058.627    668.65673    668.65673 
Loop time of 38.9925 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.216 ns/day, 10.831 hours/ns, 25.646 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.464     | 38.464     | 38.464     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093774   | 0.093774   | 0.093774   |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.38383    | 0.38383    | 0.38383    |   0.0 |  0.98
Other   |            | 0.05112    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889874 ave 889874 max 889874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889874
Ave neighs/atom = 222.469
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13764.97    -13764.97   -13931.172   -13931.172    321.52929    321.52929    48058.627    48058.627    668.65673    668.65673 
    4000   -13775.187   -13775.187   -13934.973   -13934.973    309.11613    309.11613    48052.816    48052.816    171.99389    171.99389 
Loop time of 39.9094 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.165 ns/day, 11.086 hours/ns, 25.057 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    | 39.403     | 39.403     | 39.403     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15734    | 0.15734    | 0.15734    |   0.0 |  0.39
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.28567    | 0.28567    | 0.28567    |   0.0 |  0.72
Other   |            | 0.06294    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889610 ave 889610 max 889610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889610
Ave neighs/atom = 222.403
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13775.187   -13775.187   -13934.973   -13934.973    309.11613    309.11613    48052.816    48052.816    171.99389    171.99389 
    5000   -13764.776   -13764.776   -13930.243   -13930.243     320.1062     320.1062     48124.37     48124.37   -1092.9543   -1092.9543 
Loop time of 39.8485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.168 ns/day, 11.069 hours/ns, 25.095 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.328     | 39.328     | 39.328     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13403    | 0.13403    | 0.13403    |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36499    | 0.36499    | 0.36499    |   0.0 |  0.92
Other   |            | 0.02132    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889672 ave 889672 max 889672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889672
Ave neighs/atom = 222.418
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 = 315.977998418177, Press = 104.080987331523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13764.776   -13764.776   -13930.243   -13930.243     320.1062     320.1062     48124.37     48124.37   -1092.9543   -1092.9543 
    6000   -13771.872   -13771.872   -13932.827   -13932.827    311.37722    311.37722    48058.739    48058.739    362.38037    362.38037 
Loop time of 43.4496 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.069 hours/ns, 23.015 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    | 42.915     | 42.915     | 42.915     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14435    | 0.14435    | 0.14435    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36894    | 0.36894    | 0.36894    |   0.0 |  0.85
Other   |            | 0.02101    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  888764 ave 888764 max 888764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888764
Ave neighs/atom = 222.191
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 = 313.700445525486, Press = -30.2078746971794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13771.872   -13771.872   -13932.827   -13932.827    311.37722    311.37722    48058.739    48058.739    362.38037    362.38037 
    7000    -13765.68    -13765.68   -13927.473   -13927.473    312.99785    312.99785    48017.571    48017.571    2244.7751    2244.7751 
Loop time of 44.9839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.921 ns/day, 12.496 hours/ns, 22.230 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.259     | 44.259     | 44.259     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18418    | 0.18418    | 0.18418    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51943    | 0.51943    | 0.51943    |   0.0 |  1.15
Other   |            | 0.02106    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889860 ave 889860 max 889860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889860
Ave neighs/atom = 222.465
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 = 313.297935428742, Press = 13.0778292197398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13765.68    -13765.68   -13927.473   -13927.473    312.99785    312.99785    48017.571    48017.571    2244.7751    2244.7751 
    8000   -13773.452   -13773.452   -13934.094   -13934.094    310.77298    310.77298    48081.459    48081.459   -451.39599   -451.39599 
Loop time of 43.6952 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.138 hours/ns, 22.886 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    | 43.262     | 43.262     | 43.262     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073577   | 0.073577   | 0.073577   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31842    | 0.31842    | 0.31842    |   0.0 |  0.73
Other   |            | 0.04122    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  890156 ave 890156 max 890156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890156
Ave neighs/atom = 222.539
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 = 313.170972636868, Press = 22.4399454674632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13773.452   -13773.452   -13934.094   -13934.094    310.77298    310.77298    48081.459    48081.459   -451.39599   -451.39599 
    9000   -13769.245   -13769.245   -13931.314   -13931.314    313.53317    313.53317    48139.863    48139.863   -1718.5941   -1718.5941 
Loop time of 44.3228 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.312 hours/ns, 22.562 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.784     | 43.784     | 43.784     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13334    | 0.13334    | 0.13334    |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34356    | 0.34356    | 0.34356    |   0.0 |  0.78
Other   |            | 0.06158    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889720 ave 889720 max 889720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889720
Ave neighs/atom = 222.43
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 = 312.694482103125, Press = -4.31971957533179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13769.245   -13769.245   -13931.314   -13931.314    313.53317    313.53317    48139.863    48139.863   -1718.5941   -1718.5941 
   10000   -13769.957   -13769.957   -13932.111   -13932.111    313.69668    313.69668    48051.097    48051.097     622.5686     622.5686 
Loop time of 43.5498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.984 ns/day, 12.097 hours/ns, 22.962 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    | 42.968     | 42.968     | 42.968     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073682   | 0.073682   | 0.073682   |   0.0 |  0.17
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.48655    | 0.48655    | 0.48655    |   0.0 |  1.12
Other   |            | 0.02144    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  888666 ave 888666 max 888666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888666
Ave neighs/atom = 222.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.757423557196, Press = -4.21595626024763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13769.957   -13769.957   -13932.111   -13932.111    313.69668    313.69668    48051.097    48051.097     622.5686     622.5686 
   11000   -13762.858   -13762.858   -13927.732   -13927.732     318.9605     318.9605      48077.4      48077.4    486.66652    486.66652 
Loop time of 43.0393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.955 hours/ns, 23.235 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    | 42.514     | 42.514     | 42.514     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12381    | 0.12381    | 0.12381    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35929    | 0.35929    | 0.35929    |   0.0 |  0.83
Other   |            | 0.04172    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889808 ave 889808 max 889808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889808
Ave neighs/atom = 222.452
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 = 313.074654789834, Press = 1.21744038853675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13762.858   -13762.858   -13927.732   -13927.732     318.9605     318.9605      48077.4      48077.4    486.66652    486.66652 
   12000   -13770.218   -13770.218   -13932.835   -13932.835    314.59405    314.59405    48116.089    48116.089   -1182.8607   -1182.8607 
Loop time of 41.2082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.097 ns/day, 11.447 hours/ns, 24.267 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.615     | 40.615     | 40.615     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11458    | 0.11458    | 0.11458    |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43726    | 0.43726    | 0.43726    |   0.0 |  1.06
Other   |            | 0.04109    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889428 ave 889428 max 889428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889428
Ave neighs/atom = 222.357
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 = 313.209991741553, Press = 1.0493235402832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13770.218   -13770.218   -13932.835   -13932.835    314.59405    314.59405    48116.089    48116.089   -1182.8607   -1182.8607 
   13000   -13767.225   -13767.225   -13930.768   -13930.768    316.38346    316.38346    48115.722    48115.722    -902.4668    -902.4668 
Loop time of 40.3991 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.139 ns/day, 11.222 hours/ns, 24.753 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    | 40.065     | 40.065     | 40.065     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075941   | 0.075941   | 0.075941   |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23721    | 0.23721    | 0.23721    |   0.0 |  0.59
Other   |            | 0.0212     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889270 ave 889270 max 889270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889270
Ave neighs/atom = 222.317
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 = 313.317678166183, Press = -2.69187628415134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13767.225   -13767.225   -13930.768   -13930.768    316.38346    316.38346    48115.722    48115.722    -902.4668    -902.4668 
   14000   -13774.549   -13774.549   -13935.434   -13935.434    311.24221    311.24221    48024.329    48024.329    988.79875    988.79875 
Loop time of 38.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.218 ns/day, 10.822 hours/ns, 25.668 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.386     | 38.386     | 38.386     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18381    | 0.18381    | 0.18381    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36791    | 0.36791    | 0.36791    |   0.0 |  0.94
Other   |            | 0.02131    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889142 ave 889142 max 889142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889142
Ave neighs/atom = 222.286
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 = 313.267015374799, Press = -4.03838946947003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13774.549   -13774.549   -13935.434   -13935.434    311.24221    311.24221    48024.329    48024.329    988.79875    988.79875 
   15000   -13768.274   -13768.274   -13929.964   -13929.964    312.79945    312.79945    48048.538    48048.538    1005.1836    1005.1836 
Loop time of 37.6446 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.295 ns/day, 10.457 hours/ns, 26.564 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    | 37.083     | 37.083     | 37.083     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093506   | 0.093506   | 0.093506   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44715    | 0.44715    | 0.44715    |   0.0 |  1.19
Other   |            | 0.02121    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  890378 ave 890378 max 890378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890378
Ave neighs/atom = 222.595
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 = 313.238023766687, Press = 5.01688874297244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13768.274   -13768.274   -13929.964   -13929.964    312.79945    312.79945    48048.538    48048.538    1005.1836    1005.1836 
   16000   -13769.993   -13769.993   -13933.779   -13933.779    316.85482    316.85482    48120.135    48120.135   -1427.2103   -1427.2103 
Loop time of 38.1251 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.590 hours/ns, 26.229 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.581     | 37.581     | 37.581     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074943   | 0.074943   | 0.074943   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42736    | 0.42736    | 0.42736    |   0.0 |  1.12
Other   |            | 0.04133    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889692 ave 889692 max 889692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889692
Ave neighs/atom = 222.423
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 = 313.08904441353, Press = 3.20827381800123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13769.993   -13769.993   -13933.779   -13933.779    316.85482    316.85482    48120.135    48120.135   -1427.2103   -1427.2103 
   17000   -13768.341   -13768.341   -13930.341   -13930.341    313.39998    313.39998    48126.005    48126.005   -1215.5989   -1215.5989 
Loop time of 37.7027 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.292 ns/day, 10.473 hours/ns, 26.523 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    | 37.196     | 37.196     | 37.196     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10403    | 0.10403    | 0.10403    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36143    | 0.36143    | 0.36143    |   0.0 |  0.96
Other   |            | 0.04103    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889162 ave 889162 max 889162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889162
Ave neighs/atom = 222.291
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 = 313.037865406774, Press = -3.39318325979002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13768.341   -13768.341   -13930.341   -13930.341    313.39998    313.39998    48126.005    48126.005   -1215.5989   -1215.5989 
   18000   -13771.578   -13771.578   -13933.077   -13933.077    312.42988    312.42988    48006.655    48006.655    1788.6743    1788.6743 
Loop time of 39.1083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.209 ns/day, 10.863 hours/ns, 25.570 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    | 38.57      | 38.57      | 38.57      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11399    | 0.11399    | 0.11399    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40323    | 0.40323    | 0.40323    |   0.0 |  1.03
Other   |            | 0.02155    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889170 ave 889170 max 889170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889170
Ave neighs/atom = 222.292
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 = 312.969821490572, Press = -2.38672131606713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13771.578   -13771.578   -13933.077   -13933.077    312.42988    312.42988    48006.655    48006.655    1788.6743    1788.6743 
   19000   -13766.546   -13766.546   -13931.962   -13931.962    320.00784    320.00784    48029.561    48029.561    1371.8827    1371.8827 
Loop time of 33.1831 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.604 ns/day, 9.218 hours/ns, 30.136 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    | 32.59      | 32.59      | 32.59      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13386    | 0.13386    | 0.13386    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41805    | 0.41805    | 0.41805    |   0.0 |  1.26
Other   |            | 0.04133    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  890396 ave 890396 max 890396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890396
Ave neighs/atom = 222.599
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 = 312.946210159306, Press = 3.18298354695533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13766.546   -13766.546   -13931.962   -13931.962    320.00784    320.00784    48029.561    48029.561    1371.8827    1371.8827 
   20000   -13773.335   -13773.335   -13934.343   -13934.343    311.48159    311.48159    48081.325    48081.325    -484.9344    -484.9344 
Loop time of 33.9137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.420 hours/ns, 29.487 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.402     | 33.402     | 33.402     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14337    | 0.14337    | 0.14337    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34752    | 0.34752    | 0.34752    |   0.0 |  1.02
Other   |            | 0.02103    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889858 ave 889858 max 889858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889858
Ave neighs/atom = 222.464
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 = 312.938004859326, Press = 1.88921611291693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13773.335   -13773.335   -13934.343   -13934.343    311.48159    311.48159    48081.325    48081.325    -484.9344    -484.9344 
   21000   -13767.609   -13767.609   -13928.928   -13928.928    312.08245    312.08245    48121.052    48121.052   -868.24015   -868.24015 
Loop time of 35.1006 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.750 hours/ns, 28.490 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.647     | 34.647     | 34.647     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073937   | 0.073937   | 0.073937   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33811    | 0.33811    | 0.33811    |   0.0 |  0.96
Other   |            | 0.04108    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889512 ave 889512 max 889512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889512
Ave neighs/atom = 222.378
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 = 313.033594718298, Press = 0.750749499335743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13767.609   -13767.609   -13928.928   -13928.928    312.08245    312.08245    48121.052    48121.052   -868.24015   -868.24015 
   22000   -13766.678   -13766.678   -13931.038   -13931.038    317.96498    317.96498    48086.539    48086.539   -93.426199   -93.426199 
Loop time of 38.8517 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.224 ns/day, 10.792 hours/ns, 25.739 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    | 38.318     | 38.318     | 38.318     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11366    | 0.11366    | 0.11366    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37481    | 0.37481    | 0.37481    |   0.0 |  0.96
Other   |            | 0.04524    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  888768 ave 888768 max 888768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888768
Ave neighs/atom = 222.192
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 = 313.061304097728, Press = -0.836412701320261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13766.678   -13766.678   -13931.038   -13931.038    317.96498    317.96498    48086.539    48086.539   -93.426199   -93.426199 
   23000   -13765.886   -13765.886   -13933.618   -13933.618    324.48955    324.48955    48061.206    48061.206    288.22821    288.22821 
Loop time of 41.5678 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.079 ns/day, 11.547 hours/ns, 24.057 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.022     | 41.022     | 41.022     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073994   | 0.073994   | 0.073994   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45012    | 0.45012    | 0.45012    |   0.0 |  1.08
Other   |            | 0.02152    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889368 ave 889368 max 889368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889368
Ave neighs/atom = 222.342
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.169976789616, Press = 0.450136369285044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13765.886   -13765.886   -13933.618   -13933.618    324.48955    324.48955    48061.206    48061.206    288.22821    288.22821 
   24000   -13770.137   -13770.137   -13928.409   -13928.409    306.18795    306.18795    48066.309    48066.309    642.89724    642.89724 
Loop time of 39.1834 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.205 ns/day, 10.884 hours/ns, 25.521 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    | 38.631     | 38.631     | 38.631     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37706    | 0.37706    | 0.37706    |   0.0 |  0.96
Other   |            | 0.0413     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889528 ave 889528 max 889528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889528
Ave neighs/atom = 222.382
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 = 313.195628260176, Press = 1.75066303763743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13770.137   -13770.137   -13928.409   -13928.409    306.18795    306.18795    48066.309    48066.309    642.89724    642.89724 
   25000     -13767.9     -13767.9   -13925.687   -13925.687    305.24969    305.24969    48126.035    48126.035   -730.40034   -730.40034 
Loop time of 40.4773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.244 hours/ns, 24.705 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.935     | 39.935     | 39.935     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093229   | 0.093229   | 0.093229   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42746    | 0.42746    | 0.42746    |   0.0 |  1.06
Other   |            | 0.02124    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889592 ave 889592 max 889592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889592
Ave neighs/atom = 222.398
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 = 313.284586383164, Press = 0.666946991240088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000     -13767.9     -13767.9   -13925.687   -13925.687    305.24969    305.24969    48126.035    48126.035   -730.40034   -730.40034 
   26000   -13769.206   -13769.206   -13929.797   -13929.797     310.6745     310.6745     48092.76     48092.76   -212.90277   -212.90277 
Loop time of 39.6796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.177 ns/day, 11.022 hours/ns, 25.202 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.207     | 39.207     | 39.207     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094045   | 0.094045   | 0.094045   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33679    | 0.33679    | 0.33679    |   0.0 |  0.85
Other   |            | 0.04133    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  888864 ave 888864 max 888864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 888864
Ave neighs/atom = 222.216
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 = 313.309047085414, Press = -2.28818801672646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13769.206   -13769.206   -13929.797   -13929.797     310.6745     310.6745     48092.76     48092.76   -212.90277   -212.90277 
   27000   -13772.637   -13772.637   -13935.512   -13935.512    315.09244    315.09244    47998.057    47998.057    1752.3088    1752.3088 
Loop time of 36.416 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.373 ns/day, 10.116 hours/ns, 27.460 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    | 35.876     | 35.876     | 35.876     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092781   | 0.092781   | 0.092781   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40595    | 0.40595    | 0.40595    |   0.0 |  1.11
Other   |            | 0.04113    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889250 ave 889250 max 889250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889250
Ave neighs/atom = 222.312
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 = 313.376843359496, Press = 0.102788329717626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13772.637   -13772.637   -13935.512   -13935.512    315.09244    315.09244    47998.057    47998.057    1752.3088    1752.3088 
   28000   -13770.433   -13770.433   -13930.783   -13930.783     310.2078     310.2078    48073.414    48073.414    106.67025    106.67025 
Loop time of 37.5623 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.300 ns/day, 10.434 hours/ns, 26.622 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.122     | 37.122     | 37.122     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17336    | 0.17336    | 0.17336    |   0.0 |  0.46
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.2459     | 0.2459     | 0.2459     |   0.0 |  0.65
Other   |            | 0.02119    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  890272 ave 890272 max 890272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890272
Ave neighs/atom = 222.568
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 = 313.372144349349, Press = 1.40998511520465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13770.433   -13770.433   -13930.783   -13930.783     310.2078     310.2078    48073.414    48073.414    106.67025    106.67025 
   29000   -13769.854   -13769.854    -13931.05    -13931.05    311.84487    311.84487    48091.137    48091.137   -312.46156   -312.46156 
Loop time of 37.2432 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.320 ns/day, 10.345 hours/ns, 26.851 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    | 36.708     | 36.708     | 36.708     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093849   | 0.093849   | 0.093849   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38009    | 0.38009    | 0.38009    |   0.0 |  1.02
Other   |            | 0.0613     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889476 ave 889476 max 889476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889476
Ave neighs/atom = 222.369
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 = 313.366365105364, Press = -0.454127122938265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13769.854   -13769.854    -13931.05    -13931.05    311.84487    311.84487    48091.137    48091.137   -312.46156   -312.46156 
   30000   -13768.295   -13768.295   -13930.575   -13930.575    313.94258    313.94258    48092.251    48092.251   -266.07752   -266.07752 
Loop time of 36.5882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.361 ns/day, 10.163 hours/ns, 27.331 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.187     | 36.187     | 36.187     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053383   | 0.053383   | 0.053383   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3265     | 0.3265     | 0.3265     |   0.0 |  0.89
Other   |            | 0.02114    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  889312 ave 889312 max 889312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889312
Ave neighs/atom = 222.328
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
48078.5294772443

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0