# 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 3.869337007403374*${_u_distance}
variable latticeconst_converted equal 3.869337007403374*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.86933700740337
Lattice spacing in x,y,z = 3.86934 3.86934 3.86934
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.6934 38.6934 38.6934)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000418901 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 57930.8193815293    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 57930.8193815293/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 57930.8193815293/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 57930.8193815293/(1*1*${_u_distance})
variable      V0_metal equal 57930.8193815293/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 57930.8193815293*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 57930.8193815293 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.19533
  ghost atom cutoff = 8.19533
  binsize = 4.09766, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19533
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12653.183   -12653.183   -12825.392   -12825.392       333.15       333.15    57930.819    57930.819    3175.1175    3175.1175 
    1000   -12469.827   -12469.827   -12648.541   -12648.541    345.73394    345.73394    58887.525    58887.525    1871.7033    1871.7033 
Loop time of 50.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.914 hours/ns, 19.964 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.098     | 49.098     | 49.098     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23093    | 0.23093    | 0.23093    |   0.0 |  0.46
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.65913    | 0.65913    | 0.65913    |   0.0 |  1.32
Other   |            | 0.103      |            |       |  0.21

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12469.827   -12469.827   -12648.541   -12648.541    345.73394    345.73394    58887.525    58887.525    1871.7033    1871.7033 
    2000   -12481.936   -12481.936   -12654.297   -12654.297    333.44252    333.44252    58904.723    58904.723    538.11742    538.11742 
Loop time of 53.6732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.909 hours/ns, 18.631 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.946     | 52.946     | 52.946     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12575    | 0.12575    | 0.12575    |   0.0 |  0.23
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.54999    | 0.54999    | 0.54999    |   0.0 |  1.02
Other   |            | 0.05119    |            |       |  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:  604450 ave 604450 max 604450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604450
Ave neighs/atom = 151.113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12481.936   -12481.936   -12654.297   -12654.297    333.44252    333.44252    58904.723    58904.723    538.11742    538.11742 
    3000   -12479.696   -12479.696   -12651.525   -12651.525    332.41657    332.41657    58895.476    58895.476    1094.9694    1094.9694 
Loop time of 54.3074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.461     | 53.461     | 53.461     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22612    | 0.22612    | 0.22612    |   0.0 |  0.42
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.5486     | 0.5486     | 0.5486     |   0.0 |  1.01
Other   |            | 0.07117    |            |       |  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:  604374 ave 604374 max 604374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604374
Ave neighs/atom = 151.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12479.696   -12479.696   -12651.525   -12651.525    332.41657    332.41657    58895.476    58895.476    1094.9694    1094.9694 
    4000   -12476.858   -12476.858    -12652.81    -12652.81    340.39073    340.39073    58911.342    58911.342    658.63908    658.63908 
Loop time of 53.7656 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.935 hours/ns, 18.599 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.856     | 52.856     | 52.856     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17979    | 0.17979    | 0.17979    |   0.0 |  0.33
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.66362    | 0.66362    | 0.66362    |   0.0 |  1.23
Other   |            | 0.066      |            |       |  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:  604792 ave 604792 max 604792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604792
Ave neighs/atom = 151.198
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12476.858   -12476.858    -12652.81    -12652.81    340.39073    340.39073    58911.342    58911.342    658.63908    658.63908 
    5000   -12482.265   -12482.265   -12652.422   -12652.422    329.17906    329.17906    58903.937    58903.937    754.18983    754.18983 
Loop time of 53.6576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.905 hours/ns, 18.637 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.516     | 52.516     | 52.516     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2971     | 0.2971     | 0.2971     |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.72309    | 0.72309    | 0.72309    |   0.0 |  1.35
Other   |            | 0.1217     |            |       |  0.23

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:  604566 ave 604566 max 604566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604566
Ave neighs/atom = 151.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 330.953624346204, Press = 338.042491625971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12482.265   -12482.265   -12652.422   -12652.422    329.17906    329.17906    58903.937    58903.937    754.18983    754.18983 
    6000   -12475.413   -12475.413   -12649.462   -12649.462    336.70911    336.70911    58936.743    58936.743    366.11659    366.11659 
Loop time of 49.1679 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.757 ns/day, 13.658 hours/ns, 20.338 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.349     | 48.349     | 48.349     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20788    | 0.20788    | 0.20788    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48663    | 0.48663    | 0.48663    |   0.0 |  0.99
Other   |            | 0.1239     |            |       |  0.25

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:  604496 ave 604496 max 604496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604496
Ave neighs/atom = 151.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.670775201433, Press = 28.034809503569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12475.413   -12475.413   -12649.462   -12649.462    336.70911    336.70911    58936.743    58936.743    366.11659    366.11659 
    7000   -12482.098   -12482.098   -12654.237   -12654.237    333.01438    333.01438    58968.493    58968.493   -1110.0644   -1110.0644 
Loop time of 52.6562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.641 ns/day, 14.627 hours/ns, 18.991 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.696     | 51.696     | 51.696     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14199    | 0.14199    | 0.14199    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.73723    | 0.73723    | 0.73723    |   0.0 |  1.40
Other   |            | 0.08141    |            |       |  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:  604070 ave 604070 max 604070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604070
Ave neighs/atom = 151.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.924137057255, Press = 18.5281761890355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12482.098   -12482.098   -12654.237   -12654.237    333.01438    333.01438    58968.493    58968.493   -1110.0644   -1110.0644 
    8000   -12478.199   -12478.199   -12650.743   -12650.743    333.79869    333.79869    59026.344    59026.344   -2116.1983   -2116.1983 
Loop time of 53.0449 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.735 hours/ns, 18.852 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.961     | 51.961     | 51.961     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27487    | 0.27487    | 0.27487    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.75771    | 0.75771    | 0.75771    |   0.0 |  1.43
Other   |            | 0.05134    |            |       |  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:  602810 ave 602810 max 602810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602810
Ave neighs/atom = 150.702
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 = 332.935644895515, Press = 12.0898035686968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12478.199   -12478.199   -12650.743   -12650.743    333.79869    333.79869    59026.344    59026.344   -2116.1983   -2116.1983 
    9000   -12483.381   -12483.381   -12655.798   -12655.798    333.55354    333.55354    59019.831    59019.831   -2666.0458   -2666.0458 
Loop time of 51.5605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.676 ns/day, 14.322 hours/ns, 19.395 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.741     | 50.741     | 50.741     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11185    | 0.11185    | 0.11185    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53655    | 0.53655    | 0.53655    |   0.0 |  1.04
Other   |            | 0.1715     |            |       |  0.33

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:  602038 ave 602038 max 602038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602038
Ave neighs/atom = 150.51
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.723748172639, Press = 6.31786065498262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12483.381   -12483.381   -12655.798   -12655.798    333.55354    333.55354    59019.831    59019.831   -2666.0458   -2666.0458 
   10000   -12480.077   -12480.077   -12650.503   -12650.503     329.6993     329.6993    58984.414    58984.414   -1112.9855   -1112.9855 
Loop time of 50.4798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.022 hours/ns, 19.810 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.741     | 49.741     | 49.741     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12072    | 0.12072    | 0.12072    |   0.0 |  0.24
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.56667    | 0.56667    | 0.56667    |   0.0 |  1.12
Other   |            | 0.05095    |            |       |  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:  602170 ave 602170 max 602170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602170
Ave neighs/atom = 150.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.723174872334, Press = 1.97043491636837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12480.077   -12480.077   -12650.503   -12650.503     329.6993     329.6993    58984.414    58984.414   -1112.9855   -1112.9855 
   11000   -12481.242   -12481.242    -12651.96    -12651.96    330.26628    330.26628    58953.617    58953.617   -513.61618   -513.61618 
Loop time of 51.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.683 ns/day, 14.262 hours/ns, 19.477 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.327     | 50.327     | 50.327     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35315    | 0.35315    | 0.35315    |   0.0 |  0.69
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58096    | 0.58096    | 0.58096    |   0.0 |  1.13
Other   |            | 0.0814     |            |       |  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:  602994 ave 602994 max 602994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602994
Ave neighs/atom = 150.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.438293480789, Press = 2.76615265231176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12481.242   -12481.242    -12651.96    -12651.96    330.26628    330.26628    58953.617    58953.617   -513.61618   -513.61618 
   12000   -12477.417   -12477.417   -12649.877   -12649.877    333.63554    333.63554    58946.226    58946.226   -42.941587   -42.941587 
Loop time of 52.1313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.342     | 51.342     | 51.342     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081404   | 0.081404   | 0.081404   |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.68651    | 0.68651    | 0.68651    |   0.0 |  1.32
Other   |            | 0.02128    |            |       |  0.04

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:  603290 ave 603290 max 603290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603290
Ave neighs/atom = 150.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.438316233044, Press = 2.54440654660383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12477.417   -12477.417   -12649.877   -12649.877    333.63554    333.63554    58946.226    58946.226   -42.941587   -42.941587 
   13000   -12474.592   -12474.592   -12647.681   -12647.681    334.85389    334.85389    58947.663    58947.663    229.00016    229.00016 
Loop time of 50.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.703 ns/day, 14.093 hours/ns, 19.711 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.793     | 49.793     | 49.793     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23185    | 0.23185    | 0.23185    |   0.0 |  0.46
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.5574     | 0.5574     | 0.5574     |   0.0 |  1.10
Other   |            | 0.1511     |            |       |  0.30

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:  604158 ave 604158 max 604158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604158
Ave neighs/atom = 151.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.414082402205, Press = 4.72826889071569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12474.592   -12474.592   -12647.681   -12647.681    334.85389    334.85389    58947.663    58947.663    229.00016    229.00016 
   14000   -12479.485   -12479.485   -12653.184   -12653.184    336.03318    336.03318    58946.341    58946.341   -436.92181   -436.92181 
Loop time of 46.6976 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.938     | 45.938     | 45.938     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08174    | 0.08174    | 0.08174    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58635    | 0.58635    | 0.58635    |   0.0 |  1.26
Other   |            | 0.09135    |            |       |  0.20

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:  603886 ave 603886 max 603886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603886
Ave neighs/atom = 150.971
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.75473033588, Press = 7.72472514173082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12479.485   -12479.485   -12653.184   -12653.184    336.03318    336.03318    58946.341    58946.341   -436.92181   -436.92181 
   15000   -12474.851   -12474.851    -12648.43    -12648.43      335.801      335.801    58988.914    58988.914   -933.09892   -933.09892 
Loop time of 41.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.088 ns/day, 11.496 hours/ns, 24.162 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.388     | 40.388     | 40.388     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25187    | 0.25187    | 0.25187    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.62635    | 0.62635    | 0.62635    |   0.0 |  1.51
Other   |            | 0.1212     |            |       |  0.29

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:  603832 ave 603832 max 603832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603832
Ave neighs/atom = 150.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.885701057092, Press = 5.74229056193807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12474.851   -12474.851    -12648.43    -12648.43      335.801      335.801    58988.914    58988.914   -933.09892   -933.09892 
   16000   -12488.639   -12488.639   -12656.049   -12656.049     323.8658     323.8658    58920.829    58920.829   -192.36973   -192.36973 
Loop time of 38.3922 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.250 ns/day, 10.664 hours/ns, 26.047 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.778     | 37.778     | 37.778     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091188   | 0.091188   | 0.091188   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46172    | 0.46172    | 0.46172    |   0.0 |  1.20
Other   |            | 0.06116    |            |       |  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:  603040 ave 603040 max 603040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603040
Ave neighs/atom = 150.76
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.796682045894, Press = 3.40507578309419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12488.639   -12488.639   -12656.049   -12656.049     323.8658     323.8658    58920.829    58920.829   -192.36973   -192.36973 
   17000   -12477.505   -12477.505   -12650.274   -12650.274    334.23266    334.23266    58925.155    58925.155      492.365      492.365 
Loop time of 37.9395 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.277 ns/day, 10.539 hours/ns, 26.358 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.177     | 37.177     | 37.177     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091853   | 0.091853   | 0.091853   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57582    | 0.57582    | 0.57582    |   0.0 |  1.52
Other   |            | 0.095      |            |       |  0.25

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:  603924 ave 603924 max 603924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603924
Ave neighs/atom = 150.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.724836556238, Press = 1.75888297079605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12477.505   -12477.505   -12650.274   -12650.274    334.23266    334.23266    58925.155    58925.155      492.365      492.365 
   18000   -12484.411   -12484.411   -12652.589   -12652.589    325.35259    325.35259    58938.335    58938.335   -189.45355   -189.45355 
Loop time of 35.5913 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.428 ns/day, 9.886 hours/ns, 28.097 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.933     | 34.933     | 34.933     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091253   | 0.091253   | 0.091253   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54586    | 0.54586    | 0.54586    |   0.0 |  1.53
Other   |            | 0.02095    |            |       |  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:  604780 ave 604780 max 604780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604780
Ave neighs/atom = 151.195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.617444356094, Press = 1.32406902200724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12484.411   -12484.411   -12652.589   -12652.589    325.35259    325.35259    58938.335    58938.335   -189.45355   -189.45355 
   19000   -12481.463   -12481.463   -12651.642   -12651.642    329.22439    329.22439    58986.844    58986.844   -1336.1252   -1336.1252 
Loop time of 33.6203 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.570 ns/day, 9.339 hours/ns, 29.744 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.94      | 32.94      | 32.94      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2116     | 0.2116     | 0.2116     |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41448    | 0.41448    | 0.41448    |   0.0 |  1.23
Other   |            | 0.05396    |            |       |  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:  603688 ave 603688 max 603688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603688
Ave neighs/atom = 150.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.695941091335, Press = 1.41058867597957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12481.463   -12481.463   -12651.642   -12651.642    329.22439    329.22439    58986.844    58986.844   -1336.1252   -1336.1252 
   20000   -12476.852   -12476.852    -12652.53    -12652.53    339.86054    339.86054    59010.138    59010.138   -1971.3768   -1971.3768 
Loop time of 33.7531 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.560 ns/day, 9.376 hours/ns, 29.627 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.257     | 33.257     | 33.257     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12132    | 0.12132    | 0.12132    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31331    | 0.31331    | 0.31331    |   0.0 |  0.93
Other   |            | 0.061      |            |       |  0.18

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:  602958 ave 602958 max 602958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602958
Ave neighs/atom = 150.739
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.74174234993, Press = 0.640667683593356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12476.852   -12476.852    -12652.53    -12652.53    339.86054    339.86054    59010.138    59010.138   -1971.3768   -1971.3768 
   21000   -12481.647   -12481.647   -12655.431   -12655.431    336.19731    336.19731    58988.652    58988.652   -1801.6354   -1801.6354 
Loop time of 37.0822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.301 hours/ns, 26.967 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.571     | 36.571     | 36.571     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11191    | 0.11191    | 0.11191    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3781     | 0.3781     | 0.3781     |   0.0 |  1.02
Other   |            | 0.02113    |            |       |  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:  602338 ave 602338 max 602338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602338
Ave neighs/atom = 150.584
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.86355744685, Press = -1.02445410479206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12481.647   -12481.647   -12655.431   -12655.431    336.19731    336.19731    58988.652    58988.652   -1801.6354   -1801.6354 
   22000   -12477.359   -12477.359   -12650.508   -12650.508    334.96959    334.96959    58981.829    58981.829   -1034.6501   -1034.6501 
Loop time of 37.0491 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.332 ns/day, 10.291 hours/ns, 26.991 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.351     | 36.351     | 36.351     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13154    | 0.13154    | 0.13154    |   0.0 |  0.36
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50549    | 0.50549    | 0.50549    |   0.0 |  1.36
Other   |            | 0.06104    |            |       |  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:  602564 ave 602564 max 602564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602564
Ave neighs/atom = 150.641
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.835930424038, Press = -0.124770826199219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12477.359   -12477.359   -12650.508   -12650.508    334.96959    334.96959    58981.829    58981.829   -1034.6501   -1034.6501 
   23000   -12479.324   -12479.324   -12651.464   -12651.464    333.01744    333.01744    58959.749    58959.749   -589.36115   -589.36115 
Loop time of 34.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.528 ns/day, 9.492 hours/ns, 29.263 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.463     | 33.463     | 33.463     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19162    | 0.19162    | 0.19162    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47779    | 0.47779    | 0.47779    |   0.0 |  1.40
Other   |            | 0.041      |            |       |  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:  603280 ave 603280 max 603280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603280
Ave neighs/atom = 150.82
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.883959320912, Press = 0.11642583014416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12479.324   -12479.324   -12651.464   -12651.464    333.01744    333.01744    58959.749    58959.749   -589.36115   -589.36115 
   24000   -12476.131   -12476.131   -12646.425   -12646.425    329.44548    329.44548    58971.078    58971.078   -256.04654   -256.04654 
Loop time of 33.4937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.580 ns/day, 9.304 hours/ns, 29.856 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.937     | 32.937     | 32.937     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17144    | 0.17144    | 0.17144    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34465    | 0.34465    | 0.34465    |   0.0 |  1.03
Other   |            | 0.04104    |            |       |  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:  603580 ave 603580 max 603580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603580
Ave neighs/atom = 150.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.906214673448, Press = 0.505339839144085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12476.131   -12476.131   -12646.425   -12646.425    329.44548    329.44548    58971.078    58971.078   -256.04654   -256.04654 
   25000   -12479.556   -12479.556   -12651.734   -12651.734    333.09043    333.09043    58981.915    58981.915   -1135.5835   -1135.5835 
Loop time of 33.3824 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.273 hours/ns, 29.956 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.727     | 32.727     | 32.727     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17164    | 0.17164    | 0.17164    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44226    | 0.44226    | 0.44226    |   0.0 |  1.32
Other   |            | 0.04128    |            |       |  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:  603548 ave 603548 max 603548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603548
Ave neighs/atom = 150.887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.960953075333, Press = 0.909803116849285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12479.556   -12479.556   -12651.734   -12651.734    333.09043    333.09043    58981.915    58981.915   -1135.5835   -1135.5835 
   26000   -12480.281   -12480.281   -12650.224   -12650.224    328.76749    328.76749    58995.046    58995.046    -1384.531    -1384.531 
Loop time of 33.2877 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.596 ns/day, 9.247 hours/ns, 30.041 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.71      | 32.71      | 32.71      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091706   | 0.091706   | 0.091706   |   0.0 |  0.28
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.42513    | 0.42513    | 0.42513    |   0.0 |  1.28
Other   |            | 0.06103    |            |       |  0.18

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:  603258 ave 603258 max 603258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603258
Ave neighs/atom = 150.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.073361975866, Press = -0.240813710892844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12480.281   -12480.281   -12650.224   -12650.224    328.76749    328.76749    58995.046    58995.046    -1384.531    -1384.531 
   27000   -12474.983   -12474.983   -12648.995   -12648.995    336.63874    336.63874    59003.987    59003.987   -1377.9669   -1377.9669 
Loop time of 31.5705 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.737 ns/day, 8.770 hours/ns, 31.675 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    | 30.968     | 30.968     | 30.968     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18505    | 0.18505    | 0.18505    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3968     | 0.3968     | 0.3968     |   0.0 |  1.26
Other   |            | 0.02105    |            |       |  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:  602796 ave 602796 max 602796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602796
Ave neighs/atom = 150.699
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.108062993486, Press = -0.609850833223314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12474.983   -12474.983   -12648.995   -12648.995    336.63874    336.63874    59003.987    59003.987   -1377.9669   -1377.9669 
   28000   -12479.136   -12479.136   -12652.512   -12652.512    335.40781    335.40781     58992.33     58992.33   -1513.4681   -1513.4681 
Loop time of 31.2307 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.675 hours/ns, 32.020 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.704     | 30.704     | 30.704     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091021   | 0.091021   | 0.091021   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39482    | 0.39482    | 0.39482    |   0.0 |  1.26
Other   |            | 0.04094    |            |       |  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:  602764 ave 602764 max 602764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602764
Ave neighs/atom = 150.691
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.121431644043, Press = -0.757623567590636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12479.136   -12479.136   -12652.512   -12652.512    335.40781    335.40781     58992.33     58992.33   -1513.4681   -1513.4681 
   29000   -12475.934   -12475.934   -12649.586   -12649.586    335.94042    335.94042    59045.625    59045.625   -2551.1384   -2551.1384 
Loop time of 30.3225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.979 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    | 29.754     | 29.754     | 29.754     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11089    | 0.11089    | 0.11089    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4368     | 0.4368     | 0.4368     |   0.0 |  1.44
Other   |            | 0.02114    |            |       |  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:  602738 ave 602738 max 602738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 602738
Ave neighs/atom = 150.685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.092183157747, Press = -2.67501677578478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12475.934   -12475.934   -12649.586   -12649.586    335.94042    335.94042    59045.625    59045.625   -2551.1384   -2551.1384 
   30000   -12476.631   -12476.631   -12648.451   -12648.451    332.39759    332.39759    58977.482    58977.482   -647.23765   -647.23765 
Loop time of 29.9243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.312 hours/ns, 33.418 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    | 29.53      | 29.53      | 29.53      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070742   | 0.070742   | 0.070742   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28293    | 0.28293    | 0.28293    |   0.0 |  0.95
Other   |            | 0.0406     |            |       |  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:  601940 ave 601940 max 601940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 601940
Ave neighs/atom = 150.485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.138864943117, Press = -1.3230153482478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12476.631   -12476.631   -12648.451   -12648.451    332.39759    332.39759    58977.482    58977.482   -647.23765   -647.23765 
   31000   -12473.792   -12473.792   -12648.963   -12648.963    338.88109    338.88109     58972.52     58972.52   -515.49754   -515.49754 
Loop time of 30.5535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.828 ns/day, 8.487 hours/ns, 32.729 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.865     | 29.865     | 29.865     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091255   | 0.091255   | 0.091255   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54571    | 0.54571    | 0.54571    |   0.0 |  1.79
Other   |            | 0.05123    |            |       |  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:  603492 ave 603492 max 603492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603492
Ave neighs/atom = 150.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137630119908, Press = -1.13854796710929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12473.792   -12473.792   -12648.963   -12648.963    338.88109    338.88109     58972.52     58972.52   -515.49754   -515.49754 
   32000   -12480.272   -12480.272   -12651.485   -12651.485    331.22385    331.22385    58952.981    58952.981   -423.00813   -423.00813 
Loop time of 27.3954 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.154 ns/day, 7.610 hours/ns, 36.503 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.809     | 26.809     | 26.809     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12141    | 0.12141    | 0.12141    |   0.0 |  0.44
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40404    | 0.40404    | 0.40404    |   0.0 |  1.47
Other   |            | 0.06104    |            |       |  0.22

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:  603606 ave 603606 max 603606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603606
Ave neighs/atom = 150.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.222586780679, Press = -0.813066143348326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12480.272   -12480.272   -12651.485   -12651.485    331.22385    331.22385    58952.981    58952.981   -423.00813   -423.00813 
   33000   -12474.454   -12474.454   -12645.706   -12645.706    331.29809    331.29809     58945.06     58945.06    499.89055    499.89055 
Loop time of 27.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.096 ns/day, 7.752 hours/ns, 35.832 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.431     | 27.431     | 27.431     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091054   | 0.091054   | 0.091054   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34485    | 0.34485    | 0.34485    |   0.0 |  1.24
Other   |            | 0.04137    |            |       |  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:  603664 ave 603664 max 603664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603664
Ave neighs/atom = 150.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.260651006355, Press = -0.486014100108881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -12474.454   -12474.454   -12645.706   -12645.706    331.29809    331.29809     58945.06     58945.06    499.89055    499.89055 
   34000   -12477.844   -12477.844   -12649.146   -12649.146    331.39577    331.39577    58935.769    58935.769    417.73843    417.73843 
Loop time of 27.8078 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.107 ns/day, 7.724 hours/ns, 35.961 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    | 27.191     | 27.191     | 27.191     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11114    | 0.11114    | 0.11114    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46472    | 0.46472    | 0.46472    |   0.0 |  1.67
Other   |            | 0.04097    |            |       |  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:  603962 ave 603962 max 603962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603962
Ave neighs/atom = 150.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.225543544199, Press = -0.950772145436438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -12477.844   -12477.844   -12649.146   -12649.146    331.39577    331.39577    58935.769    58935.769    417.73843    417.73843 
   35000   -12485.995   -12485.995   -12654.548   -12654.548    326.07752    326.07752    58897.097    58897.097     647.6104     647.6104 
Loop time of 30.3059 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.851 ns/day, 8.418 hours/ns, 32.997 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.751     | 29.751     | 29.751     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091345   | 0.091345   | 0.091345   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42284    | 0.42284    | 0.42284    |   0.0 |  1.40
Other   |            | 0.04102    |            |       |  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:  603756 ave 603756 max 603756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603756
Ave neighs/atom = 150.939
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.179433918369, Press = -1.4137986555046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -12485.995   -12485.995   -12654.548   -12654.548    326.07752    326.07752    58897.097    58897.097     647.6104     647.6104 
   36000   -12478.412   -12478.412   -12649.734   -12649.734    331.43284    331.43284    58910.317    58910.317     851.7655     851.7655 
Loop time of 29.5747 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.215 hours/ns, 33.813 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.929     | 28.929     | 28.929     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19054    | 0.19054    | 0.19054    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38427    | 0.38427    | 0.38427    |   0.0 |  1.30
Other   |            | 0.07081    |            |       |  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:  604398 ave 604398 max 604398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604398
Ave neighs/atom = 151.1
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.12912979583, Press = -1.45773309743875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -12478.412   -12478.412   -12649.734   -12649.734    331.43284    331.43284    58910.317    58910.317     851.7655     851.7655 
   37000   -12482.858   -12482.858    -12654.25    -12654.25    331.57034    331.57034    58915.658    58915.658    262.73018    262.73018 
Loop time of 29.9114 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.309 hours/ns, 33.432 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    | 29.335     | 29.335     | 29.335     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12073    | 0.12073    | 0.12073    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4351     | 0.4351     | 0.4351     |   0.0 |  1.45
Other   |            | 0.02082    |            |       |  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:  604594 ave 604594 max 604594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604594
Ave neighs/atom = 151.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.102354222114, Press = -0.361416613452199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -12482.858   -12482.858    -12654.25    -12654.25    331.57034    331.57034    58915.658    58915.658    262.73018    262.73018 
   38000   -12477.624   -12477.624     -12651.7     -12651.7    336.76244    336.76244    58929.584    58929.584    271.92068    271.92068 
Loop time of 27.1952 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.177 ns/day, 7.554 hours/ns, 36.771 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    | 26.687     | 26.687     | 26.687     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091146   | 0.091146   | 0.091146   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35627    | 0.35627    | 0.35627    |   0.0 |  1.31
Other   |            | 0.06123    |            |       |  0.23

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:  603958 ave 603958 max 603958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603958
Ave neighs/atom = 150.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.102002635493, Press = -0.348738656957296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -12477.624   -12477.624     -12651.7     -12651.7    336.76244    336.76244    58929.584    58929.584    271.92068    271.92068 
   39000   -12481.856   -12481.856   -12651.279   -12651.279    327.76071    327.76071    58900.989    58900.989    954.60587    954.60587 
Loop time of 28.6847 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.968 hours/ns, 34.862 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.224     | 28.224     | 28.224     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090732   | 0.090732   | 0.090732   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34918    | 0.34918    | 0.34918    |   0.0 |  1.22
Other   |            | 0.02115    |            |       |  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:  603960 ave 603960 max 603960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603960
Ave neighs/atom = 150.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
58938.6109881461

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0