# 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 3.615001678466797*${_u_distance}
variable latticeconst_converted equal 3.615001678466797*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6150016784668
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 = 0.000487089 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_OnatDurukanoglu_2014_CuNi__MO_592013496703_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 47241.6991787759    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*1*${_u_distance})
variable      V0_metal equal 47241.6991787759/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6991787759*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6991787759 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.4527
  ghost atom cutoff = 8.4527
  binsize = 4.22635, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4527
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47241.699    47241.699    3192.3873    3192.3873 
    1000   -13865.844   -13865.844   -14011.863   -14011.863    282.48401    282.48401    47880.066    47880.066    49.057148    49.057148 
Loop time of 41.1238 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.101 ns/day, 11.423 hours/ns, 24.317 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.503     | 40.503     | 40.503     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15056    | 0.15056    | 0.15056    |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44862    | 0.44862    | 0.44862    |   0.0 |  1.09
Other   |            | 0.02163    |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13865.844   -13865.844   -14011.863   -14011.863    282.48401    282.48401    47880.066    47880.066    49.057148    49.057148 
    2000   -13879.731   -13879.731   -14019.916   -14019.916    271.19748    271.19748    47875.169    47875.169   -801.18121   -801.18121 
Loop time of 43.9569 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.210 hours/ns, 22.750 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.477     | 43.477     | 43.477     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13329    | 0.13329    | 0.13329    |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.3049     | 0.3049     | 0.3049     |   0.0 |  0.69
Other   |            | 0.04177    |            |       |  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:  826500 ave 826500 max 826500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826500
Ave neighs/atom = 206.625
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13879.731   -13879.731   -14019.916   -14019.916    271.19748    271.19748    47875.169    47875.169   -801.18121   -801.18121 
    3000   -13869.458   -13869.458   -14009.347   -14009.347    270.62455    270.62455    47877.639    47877.639    288.88222    288.88222 
Loop time of 40.7008 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.123 ns/day, 11.306 hours/ns, 24.570 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    | 40.15      | 40.15      | 40.15      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41535    | 0.41535    | 0.41535    |   0.0 |  1.02
Other   |            | 0.02179    |            |       |  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:  826126 ave 826126 max 826126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826126
Ave neighs/atom = 206.531
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13869.458   -13869.458   -14009.347   -14009.347    270.62455    270.62455    47877.639    47877.639    288.88222    288.88222 
    4000   -13877.958   -13877.958   -14017.617   -14017.617    270.18067    270.18067    47879.952    47879.952   -764.97902   -764.97902 
Loop time of 40.6606 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.125 ns/day, 11.295 hours/ns, 24.594 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.228     | 40.228     | 40.228     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11393    | 0.11393    | 0.11393    |   0.0 |  0.28
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27671    | 0.27671    | 0.27671    |   0.0 |  0.68
Other   |            | 0.04184    |            |       |  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:  826550 ave 826550 max 826550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826550
Ave neighs/atom = 206.637
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13877.958   -13877.958   -14017.617   -14017.617    270.18067    270.18067    47879.952    47879.952   -764.97902   -764.97902 
    5000   -13873.623   -13873.623   -14013.965   -14013.965    271.50196    271.50196    47841.822    47841.822    868.34095    868.34095 
Loop time of 38.7061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.752 hours/ns, 25.836 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.17      | 38.17      | 38.17      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093992   | 0.093992   | 0.093992   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42018    | 0.42018    | 0.42018    |   0.0 |  1.09
Other   |            | 0.02179    |            |       |  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:  826194 ave 826194 max 826194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826194
Ave neighs/atom = 206.548
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 = 275.450763063787, Press = 554.80995305961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13873.623   -13873.623   -14013.965   -14013.965    271.50196    271.50196    47841.822    47841.822    868.34095    868.34095 
    6000   -13873.781   -13873.781    -14017.19    -14017.19    277.43273    277.43273    47807.333    47807.333    1430.3312    1430.3312 
Loop time of 36.9339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.259 hours/ns, 27.075 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.373     | 36.373     | 36.373     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097068   | 0.097068   | 0.097068   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.44156    | 0.44156    | 0.44156    |   0.0 |  1.20
Other   |            | 0.02186    |            |       |  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:  826922 ave 826922 max 826922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826922
Ave neighs/atom = 206.731
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 = 272.886063411971, Press = -11.1338434230096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13873.781   -13873.781    -14017.19    -14017.19    277.43273    277.43273    47807.333    47807.333    1430.3312    1430.3312 
    7000   -13875.893   -13875.893   -14015.338   -14015.338    269.76613    269.76613    47918.514    47918.514   -1535.1979   -1535.1979 
Loop time of 42.8084 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.018 ns/day, 11.891 hours/ns, 23.360 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.385     | 42.385     | 42.385     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09407    | 0.09407    | 0.09407    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27143    | 0.27143    | 0.27143    |   0.0 |  0.63
Other   |            | 0.05814    |            |       |  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:  827204 ave 827204 max 827204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827204
Ave neighs/atom = 206.801
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 = 273.257073822233, Press = -10.0806526228535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13875.893   -13875.893   -14015.338   -14015.338    269.76613    269.76613    47918.514    47918.514   -1535.1979   -1535.1979 
    8000   -13872.128   -13872.128   -14015.435   -14015.435    277.23666    277.23666    47869.551    47869.551   -132.94148   -132.94148 
Loop time of 42.3131 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.042 ns/day, 11.754 hours/ns, 23.633 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.553     | 41.553     | 41.553     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17434    | 0.17434    | 0.17434    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52395    | 0.52395    | 0.52395    |   0.0 |  1.24
Other   |            | 0.06199    |            |       |  0.15

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:  825032 ave 825032 max 825032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825032
Ave neighs/atom = 206.258
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 = 273.04908167386, Press = 15.2452855216502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13872.128   -13872.128   -14015.435   -14015.435    277.23666    277.23666    47869.551    47869.551   -132.94148   -132.94148 
    9000   -13877.793   -13877.793   -14015.288   -14015.288    265.99441    265.99441    47813.905    47813.905    1407.1224    1407.1224 
Loop time of 43.2265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.999 ns/day, 12.007 hours/ns, 23.134 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.556     | 42.556     | 42.556     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084097   | 0.084097   | 0.084097   |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56406    | 0.56406    | 0.56406    |   0.0 |  1.30
Other   |            | 0.02194    |            |       |  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:  826122 ave 826122 max 826122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826122
Ave neighs/atom = 206.53
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 = 272.728422189456, Press = 6.83004314771345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13877.793   -13877.793   -14015.288   -14015.288    265.99441    265.99441    47813.905    47813.905    1407.1224    1407.1224 
   10000   -13870.908   -13870.908   -14015.806   -14015.806    280.31497    280.31497    47879.545    47879.545    -398.6496    -398.6496 
Loop time of 42.2544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.045 ns/day, 11.737 hours/ns, 23.666 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.627     | 41.627     | 41.627     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19395    | 0.19395    | 0.19395    |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.39125    | 0.39125    | 0.39125    |   0.0 |  0.93
Other   |            | 0.04237    |            |       |  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:  827358 ave 827358 max 827358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827358
Ave neighs/atom = 206.839
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 = 272.804555598296, Press = -3.59180387129535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13870.908   -13870.908   -14015.806   -14015.806    280.31497    280.31497    47879.545    47879.545    -398.6496    -398.6496 
   11000   -13877.733   -13877.733   -14015.823   -14015.823    267.14551    267.14551    47887.106    47887.106   -799.03371   -799.03371 
Loop time of 40.4786 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.244 hours/ns, 24.704 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.911     | 39.911     | 39.911     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12475    | 0.12475    | 0.12475    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40123    | 0.40123    | 0.40123    |   0.0 |  0.99
Other   |            | 0.04173    |            |       |  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:  826002 ave 826002 max 826002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826002
Ave neighs/atom = 206.5
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 = 273.026898352161, Press = 1.77734574105787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13877.733   -13877.733   -14015.823   -14015.823    267.14551    267.14551    47887.106    47887.106   -799.03371   -799.03371 
   12000   -13876.956   -13876.956   -14017.375   -14017.375    271.64971    271.64971    47834.506    47834.506    661.47146    661.47146 
Loop time of 39.2853 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.199 ns/day, 10.913 hours/ns, 25.455 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    | 38.697     | 38.697     | 38.697     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15388    | 0.15388    | 0.15388    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39301    | 0.39301    | 0.39301    |   0.0 |  1.00
Other   |            | 0.04191    |            |       |  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:  826208 ave 826208 max 826208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826208
Ave neighs/atom = 206.552
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 = 272.892148589728, Press = 5.98719919796178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13876.956   -13876.956   -14017.375   -14017.375    271.64971    271.64971    47834.506    47834.506    661.47146    661.47146 
   13000   -13873.553   -13873.553   -14016.369   -14016.369    276.28745    276.28745    47827.626    47827.626    1013.2162    1013.2162 
Loop time of 39.0188 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.839 hours/ns, 25.629 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    | 38.4       | 38.4       | 38.4       |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16454    | 0.16454    | 0.16454    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36272    | 0.36272    | 0.36272    |   0.0 |  0.93
Other   |            | 0.09175    |            |       |  0.24

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:  826694 ave 826694 max 826694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826694
Ave neighs/atom = 206.673
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 = 272.858821434398, Press = -4.89323811158998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13873.553   -13873.553   -14016.369   -14016.369    276.28745    276.28745    47827.626    47827.626    1013.2162    1013.2162 
   14000   -13875.709   -13875.709   -14014.646   -14014.646    268.78258    268.78258    47914.135    47914.135   -1444.1007   -1444.1007 
Loop time of 37.0991 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.329 ns/day, 10.305 hours/ns, 26.955 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.713     | 36.713     | 36.713     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093547   | 0.093547   | 0.093547   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27071    | 0.27071    | 0.27071    |   0.0 |  0.73
Other   |            | 0.0217     |            |       |  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:  826838 ave 826838 max 826838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826838
Ave neighs/atom = 206.709
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 = 272.89604431631, Press = -0.377460368590122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13875.709   -13875.709   -14014.646   -14014.646    268.78258    268.78258    47914.135    47914.135   -1444.1007   -1444.1007 
   15000     -13876.5     -13876.5   -14016.363   -14016.363    270.57487    270.57487    47843.251    47843.251    457.71737    457.71737 
Loop time of 36.6964 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.193 hours/ns, 27.251 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.292     | 36.292     | 36.292     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054437   | 0.054437   | 0.054437   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29517    | 0.29517    | 0.29517    |   0.0 |  0.80
Other   |            | 0.05442    |            |       |  0.15

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:  825758 ave 825758 max 825758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825758
Ave neighs/atom = 206.44
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 = 272.895697621743, Press = 4.40605402066288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -13876.5     -13876.5   -14016.363   -14016.363    270.57487    270.57487    47843.251    47843.251    457.71737    457.71737 
   16000   -13864.834   -13864.834   -14011.204   -14011.204    283.16432    283.16432    47863.146    47863.146    639.18683    639.18683 
Loop time of 38.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.752 hours/ns, 25.835 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    | 38.203     | 38.203     | 38.203     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093717   | 0.093717   | 0.093717   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34876    | 0.34876    | 0.34876    |   0.0 |  0.90
Other   |            | 0.06197    |            |       |  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:  826694 ave 826694 max 826694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826694
Ave neighs/atom = 206.673
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 = 273.10235939753, Press = 1.49791419481855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13864.834   -13864.834   -14011.204   -14011.204    283.16432    283.16432    47863.146    47863.146    639.18683    639.18683 
   17000   -13875.115   -13875.115   -14017.343   -14017.343    275.14852    275.14852    47879.186    47879.186    -626.2734    -626.2734 
Loop time of 38.9069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.221 ns/day, 10.807 hours/ns, 25.702 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    | 38.396     | 38.396     | 38.396     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11382    | 0.11382    | 0.11382    |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3348     | 0.3348     | 0.3348     |   0.0 |  0.86
Other   |            | 0.06179    |            |       |  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:  826658 ave 826658 max 826658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826658
Ave neighs/atom = 206.665
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 = 273.164644014509, Press = -0.645506202660598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13875.115   -13875.115   -14017.343   -14017.343    275.14852    275.14852    47879.186    47879.186    -626.2734    -626.2734 
   18000   -13868.125   -13868.125   -14013.996   -14013.996    282.19667    282.19667    47901.585    47901.585    -778.3079    -778.3079 
Loop time of 38.4961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.244 ns/day, 10.693 hours/ns, 25.977 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.879     | 37.879     | 37.879     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41097    | 0.41097    | 0.41097    |   0.0 |  1.07
Other   |            | 0.04174    |            |       |  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:  825898 ave 825898 max 825898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825898
Ave neighs/atom = 206.475
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 = 273.223187860492, Press = 5.11677878041905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13868.125   -13868.125   -14013.996   -14013.996    282.19667    282.19667    47901.585    47901.585    -778.3079    -778.3079 
   19000   -13875.438   -13875.438   -14018.642   -14018.642    277.03676    277.03676     47768.88     47768.88    2420.1136    2420.1136 
Loop time of 37.1449 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.318 hours/ns, 26.922 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.648     | 36.648     | 36.648     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073622   | 0.073622   | 0.073622   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40188    | 0.40188    | 0.40188    |   0.0 |  1.08
Other   |            | 0.0216     |            |       |  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:  825822 ave 825822 max 825822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825822
Ave neighs/atom = 206.456
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 = 273.328151893231, Press = 1.77402861031014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13875.438   -13875.438   -14018.642   -14018.642    277.03676    277.03676     47768.88     47768.88    2420.1136    2420.1136 
   20000   -13871.695   -13871.695   -14014.767   -14014.767    276.78361    276.78361    47883.179    47883.179   -483.07879   -483.07879 
Loop time of 39.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.209 ns/day, 10.862 hours/ns, 25.573 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    | 38.617     | 38.617     | 38.617     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1341     | 0.1341     | 0.1341     |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31103    | 0.31103    | 0.31103    |   0.0 |  0.80
Other   |            | 0.04194    |            |       |  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:  828108 ave 828108 max 828108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828108
Ave neighs/atom = 207.027
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 = 273.379063007086, Press = -0.956777972416251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13871.695   -13871.695   -14014.767   -14014.767    276.78361    276.78361    47883.179    47883.179   -483.07879   -483.07879 
   21000   -13876.379   -13876.379   -14013.467   -14013.467    265.20529    265.20529    47874.349    47874.349   -188.24113   -188.24113 
Loop time of 36.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.382 ns/day, 10.075 hours/ns, 27.570 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.705     | 35.705     | 35.705     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11357    | 0.11357    | 0.11357    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41109    | 0.41109    | 0.41109    |   0.0 |  1.13
Other   |            | 0.04172    |            |       |  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:  826246 ave 826246 max 826246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826246
Ave neighs/atom = 206.561
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 = 273.382158901496, Press = 2.11043084235218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13876.379   -13876.379   -14013.467   -14013.467    265.20529    265.20529    47874.349    47874.349   -188.24113   -188.24113 
   22000    -13871.33    -13871.33   -14013.052   -14013.052    274.17095    274.17095    47839.353    47839.353    982.66786    982.66786 
Loop time of 35.5629 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.429 ns/day, 9.879 hours/ns, 28.119 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.158     | 35.158     | 35.158     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073823   | 0.073823   | 0.073823   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28928    | 0.28928    | 0.28928    |   0.0 |  0.81
Other   |            | 0.04158    |            |       |  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:  826576 ave 826576 max 826576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826576
Ave neighs/atom = 206.644
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 = 273.405562528383, Press = 2.25971752119643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13871.33    -13871.33   -14013.052   -14013.052    274.17095    274.17095    47839.353    47839.353    982.66786    982.66786 
   23000   -13873.969   -13873.969   -14017.051   -14017.051    276.80164    276.80164    47799.028    47799.028    1760.4864    1760.4864 
Loop time of 37.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.288 ns/day, 10.490 hours/ns, 26.481 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.177     | 37.177     | 37.177     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2314     | 0.2314     | 0.2314     |   0.0 |  0.61
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33253    | 0.33253    | 0.33253    |   0.0 |  0.88
Other   |            | 0.02165    |            |       |  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:  827150 ave 827150 max 827150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827150
Ave neighs/atom = 206.787
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 = 273.513577621269, Press = -3.04610172223938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13873.969   -13873.969   -14017.051   -14017.051    276.80164    276.80164    47799.028    47799.028    1760.4864    1760.4864 
   24000   -13871.518   -13871.518   -14013.575   -14013.575    274.82034    274.82034    47942.741    47942.741   -2046.1053   -2046.1053 
Loop time of 39.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.168 ns/day, 11.071 hours/ns, 25.092 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.305     | 39.305     | 39.305     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065614   | 0.065614   | 0.065614   |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46179    | 0.46179    | 0.46179    |   0.0 |  1.16
Other   |            | 0.02173    |            |       |  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:  827550 ave 827550 max 827550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827550
Ave neighs/atom = 206.887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.526057276089, Press = -0.181180269731652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13871.518   -13871.518   -14013.575   -14013.575    274.82034    274.82034    47942.741    47942.741   -2046.1053   -2046.1053 
   25000   -13875.886   -13875.886   -14017.989   -14017.989     274.9082     274.9082    47867.464    47867.464   -421.37385   -421.37385 
Loop time of 38.1617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.264 ns/day, 10.600 hours/ns, 26.204 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.604     | 37.604     | 37.604     |   0.0 | 98.54
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  | 0.42222    | 0.42222    | 0.42222    |   0.0 |  1.11
Other   |            | 0.0418     |            |       |  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:  825068 ave 825068 max 825068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825068
Ave neighs/atom = 206.267
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 = 273.590207356211, Press = 2.38688710130344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13875.886   -13875.886   -14017.989   -14017.989     274.9082     274.9082    47867.464    47867.464   -421.37385   -421.37385 
   26000   -13870.151   -13870.151   -14012.996   -14012.996     276.3434     276.3434    47857.294    47857.294    441.52488    441.52488 
Loop time of 36.1436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.390 ns/day, 10.040 hours/ns, 27.667 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.558     | 35.558     | 35.558     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17332    | 0.17332    | 0.17332    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39089    | 0.39089    | 0.39089    |   0.0 |  1.08
Other   |            | 0.02153    |            |       |  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:  826072 ave 826072 max 826072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826072
Ave neighs/atom = 206.518
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 = 273.615059187987, Press = 1.11572944015542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13870.151   -13870.151   -14012.996   -14012.996     276.3434     276.3434    47857.294    47857.294    441.52488    441.52488 
   27000   -13873.599   -13873.599   -14016.769   -14016.769    276.97084    276.97084    47856.273    47856.273    19.582954    19.582954 
Loop time of 35.5961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.427 ns/day, 9.888 hours/ns, 28.093 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    | 35.05      | 35.05      | 35.05      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13328    | 0.13328    | 0.13328    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35079    | 0.35079    | 0.35079    |   0.0 |  0.99
Other   |            | 0.06183    |            |       |  0.17

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:  826660 ave 826660 max 826660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826660
Ave neighs/atom = 206.665
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 = 273.599515223941, Press = 1.2062894295848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13873.599   -13873.599   -14016.769   -14016.769    276.97084    276.97084    47856.273    47856.273    19.582954    19.582954 
   28000   -13877.154   -13877.154   -14019.026   -14019.026    274.46189    274.46189    47843.188    47843.188    168.70771    168.70771 
Loop time of 35.5691 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.429 ns/day, 9.880 hours/ns, 28.114 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    | 35.105     | 35.105     | 35.105     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053256   | 0.053256   | 0.053256   |   0.0 |  0.15
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.34966    | 0.34966    | 0.34966    |   0.0 |  0.98
Other   |            | 0.06131    |            |       |  0.17

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:  826438 ave 826438 max 826438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826438
Ave neighs/atom = 206.609
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 = 273.552435175505, Press = -0.478172090249154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13877.154   -13877.154   -14019.026   -14019.026    274.46189    274.46189    47843.188    47843.188    168.70771    168.70771 
   29000   -13874.083   -13874.083   -14013.725   -14013.725     270.1469     270.1469    47903.518    47903.518   -954.86512   -954.86512 
Loop time of 35.7285 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.418 ns/day, 9.925 hours/ns, 27.989 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    | 35.152     | 35.152     | 35.152     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11388    | 0.11388    | 0.11388    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42074    | 0.42074    | 0.42074    |   0.0 |  1.18
Other   |            | 0.04168    |            |       |  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:  826806 ave 826806 max 826806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826806
Ave neighs/atom = 206.702
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 = 273.482681587548, Press = -0.132661711886522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13874.083   -13874.083   -14013.725   -14013.725     270.1469     270.1469    47903.518    47903.518   -954.86512   -954.86512 
   30000   -13874.818   -13874.818   -14016.744   -14016.744    274.56463    274.56463    47872.269    47872.269   -379.96686   -379.96686 
Loop time of 35.3793 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.828 hours/ns, 28.265 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    | 34.843     | 34.843     | 34.843     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15307    | 0.15307    | 0.15307    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36196    | 0.36196    | 0.36196    |   0.0 |  1.02
Other   |            | 0.02152    |            |       |  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:  825924 ave 825924 max 825924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825924
Ave neighs/atom = 206.481
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 = 273.488819335563, Press = 2.53685953753538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13874.818   -13874.818   -14016.744   -14016.744    274.56463    274.56463    47872.269    47872.269   -379.96686   -379.96686 
   31000   -13871.784   -13871.784   -14017.277   -14017.277    281.46546    281.46546    47797.669    47797.669    1819.7887    1819.7887 
Loop time of 33.3477 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.591 ns/day, 9.263 hours/ns, 29.987 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.944     | 32.944     | 32.944     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093273   | 0.093273   | 0.093273   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2883     | 0.2883     | 0.2883     |   0.0 |  0.86
Other   |            | 0.02168    |            |       |  0.07

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:  826130 ave 826130 max 826130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826130
Ave neighs/atom = 206.532
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 = 273.480583310628, Press = 1.09801987344367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13871.784   -13871.784   -14017.277   -14017.277    281.46546    281.46546    47797.669    47797.669    1819.7887    1819.7887 
   32000   -13874.666   -13874.666   -14014.842   -14014.842    271.17923    271.17923    47877.763    47877.763   -370.46701   -370.46701 
Loop time of 33.3871 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.274 hours/ns, 29.952 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.89      | 32.89      | 32.89      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093207   | 0.093207   | 0.093207   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3616     | 0.3616     | 0.3616     |   0.0 |  1.08
Other   |            | 0.04178    |            |       |  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:  827590 ave 827590 max 827590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827590
Ave neighs/atom = 206.898
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 = 273.535963663042, Press = -0.740212512389239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13874.666   -13874.666   -14014.842   -14014.842    271.17923    271.17923    47877.763    47877.763   -370.46701   -370.46701 
   33000   -13873.734   -13873.734   -14013.971   -14013.971    271.29742    271.29742     47895.25     47895.25   -769.48581   -769.48581 
Loop time of 40.9942 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.108 ns/day, 11.387 hours/ns, 24.394 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    | 40.288     | 40.288     | 40.288     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13342    | 0.13342    | 0.13342    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51067    | 0.51067    | 0.51067    |   0.0 |  1.25
Other   |            | 0.0618     |            |       |  0.15

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:  826416 ave 826416 max 826416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826416
Ave neighs/atom = 206.604
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 = 273.488986619479, Press = 0.607422727981208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13873.734   -13873.734   -14013.971   -14013.971    271.29742    271.29742     47895.25     47895.25   -769.48581   -769.48581 
   34000   -13875.922   -13875.922   -14017.424   -14017.424    273.74546    273.74546    47856.457    47856.457    1.4915024    1.4915024 
Loop time of 35.9755 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.993 hours/ns, 27.797 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.533     | 35.533     | 35.533     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28774    | 0.28774    | 0.28774    |   0.0 |  0.80
Other   |            | 0.04153    |            |       |  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:  826136 ave 826136 max 826136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826136
Ave neighs/atom = 206.534
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 = 273.44825003676, Press = 1.04947961311279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13875.922   -13875.922   -14017.424   -14017.424    273.74546    273.74546    47856.457    47856.457    1.4915024    1.4915024 
   35000   -13872.324   -13872.324   -14012.139   -14012.139    270.48031    270.48031    47865.119    47865.119    345.83578    345.83578 
Loop time of 30.9843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.607 hours/ns, 32.274 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.595     | 30.595     | 30.595     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11385    | 0.11385    | 0.11385    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25445    | 0.25445    | 0.25445    |   0.0 |  0.82
Other   |            | 0.02123    |            |       |  0.07

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:  826280 ave 826280 max 826280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826280
Ave neighs/atom = 206.57
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 = 273.415461213049, Press = 1.37574315211066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13872.324   -13872.324   -14012.139   -14012.139    270.48031    270.48031    47865.119    47865.119    345.83578    345.83578 
   36000   -13877.165   -13877.165   -14017.811   -14017.811    272.08917    272.08917    47775.108    47775.108    2317.1557    2317.1557 
Loop time of 30.8444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.801 ns/day, 8.568 hours/ns, 32.421 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.485     | 30.485     | 30.485     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053307   | 0.053307   | 0.053307   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26455    | 0.26455    | 0.26455    |   0.0 |  0.86
Other   |            | 0.04151    |            |       |  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:  826444 ave 826444 max 826444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826444
Ave neighs/atom = 206.611
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 = 273.406193299432, Press = 0.0464133822665272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13877.165   -13877.165   -14017.811   -14017.811    272.08917    272.08917    47775.108    47775.108    2317.1557    2317.1557 
   37000   -13875.142   -13875.142   -14013.735   -14013.735    268.11779    268.11779    47897.304    47897.304   -799.91816   -799.91816 
Loop time of 27.7243 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.116 ns/day, 7.701 hours/ns, 36.069 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.387     | 27.387     | 27.387     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053612   | 0.053612   | 0.053612   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24973    | 0.24973    | 0.24973    |   0.0 |  0.90
Other   |            | 0.03342    |            |       |  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:  827912 ave 827912 max 827912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827912
Ave neighs/atom = 206.978
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 = 273.330227455817, Press = -0.506326753656305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13875.142   -13875.142   -14013.735   -14013.735    268.11779    268.11779    47897.304    47897.304   -799.91816   -799.91816 
   38000    -13875.18    -13875.18   -14015.251   -14015.251    270.97595    270.97595     47868.56     47868.56   -150.87811   -150.87811 
Loop time of 28.9513 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.984 ns/day, 8.042 hours/ns, 34.541 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.582     | 28.582     | 28.582     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072678   | 0.072678   | 0.072678   |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.2751     | 0.2751     | 0.2751     |   0.0 |  0.95
Other   |            | 0.02111    |            |       |  0.07

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:  825922 ave 825922 max 825922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825922
Ave neighs/atom = 206.481
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 = 273.307106607133, Press = 1.56601111190537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -13875.18    -13875.18   -14015.251   -14015.251    270.97595    270.97595     47868.56     47868.56   -150.87811   -150.87811 
   39000   -13871.631   -13871.631   -14016.572   -14016.572    280.39801    280.39801    47808.262    47808.262    1569.0155    1569.0155 
Loop time of 31.3822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.753 ns/day, 8.717 hours/ns, 31.865 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.092     | 31.092     | 31.092     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06301    | 0.06301    | 0.06301    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20568    | 0.20568    | 0.20568    |   0.0 |  0.66
Other   |            | 0.02118    |            |       |  0.07

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:  826206 ave 826206 max 826206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826206
Ave neighs/atom = 206.552
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 = 273.304424677103, Press = 0.455159759257938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13871.631   -13871.631   -14016.572   -14016.572    280.39801    280.39801    47808.262    47808.262    1569.0155    1569.0155 
   40000   -13874.734   -13874.734   -14016.709   -14016.709    274.66059    274.66059     47853.07     47853.07    138.66767    138.66767 
Loop time of 31.6159 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.630 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.271     | 31.271     | 31.271     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074884   | 0.074884   | 0.074884   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20846    | 0.20846    | 0.20846    |   0.0 |  0.66
Other   |            | 0.06146    |            |       |  0.19

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:  827624 ave 827624 max 827624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827624
Ave neighs/atom = 206.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47862.8839605193

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0